diff --git a/README.md b/README.md index 154a96c..6bd0bff 100644 --- a/README.md +++ b/README.md @@ -1,145 +1,80 @@ -# Forkwell Coronavirus Hack: Drug Discovery - -[Fork](https://guides.github.com/activities/forking/) this repository to start participating! - -[![](https://img.shields.io/discord/692562848437764096.svg?label=&logo=discord&logoColor=ffffff&color=7389D8&labelColor=6A7EC2)](https://discord.gg/jFjbXqp) - -## About - -Welcome to [Forkwell Coronavirus Hack](https://www.forkwell.io/events/forkwell-coronavirus-hack)! - -This repository contains the hackathon kit for you to get started on solving **topic 1: Drug -Discovery** and eventually a place where you host all your submission artifacts as your own fork. - -## Sponsors - -| [![Microsoft](https://user-images.githubusercontent.com/19421765/77505763-ff940400-6e9e-11ea-8c47-cafdf6b3b2d6.png)](https://microsoft.com/) | [![MDEC](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e7b5a7ea804328ecaf8e5a2_mdec.png)](https://mdec.my/) | [![Runcloud](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e79fb8c21fcad40f1a34b8a_runcloud.png)](https://runcloud.io/) | -|--------------------------------------------------------------------------------------------------------------------------------------------------------|-----------------------------------------------------------------------------------------------------------------------------------------------|------------------------------------------------------------------------------------------------------------------------------------------------------| -| [![AWS](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e7b5a7ef803a29eed975378_aws.png)](https://aws.amazon.com/) | [![DigitlOcean](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e79fb8b1de27906a0d0c3dc_digital-ocean.png)](https://do.co/forkwell) | [![Sunway iLabs](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e79fb8c1de2795359d0c3de_ilab.png)](https://innovationlabs.sunway.edu.my/) | -| [![CoronaTracker](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e7c7a1afb4b4a4e49fa0357_coronatracker.png)](https://www.coronatracker.com) | [![LEAD](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e7c7a1af1e7b76379787b82_lead.png)](https://www.thelead.io/) | [![AI Geeks](https://uploads-ssl.webflow.com/5dedc0ed675ba87b09857f05/5e798a3fccd66c285759a635_ai-geeks.png)](https://aigeeks.net/) | - -## Background - -A few studies have shown that HIV antivirals offer promising results, but this is still an open -field of discovery. - -Finding a new drug or validating an existing drug are both suitable approaches. - -## Goal - -Find a candidate drug (ligand) with a high binding affinity with the COVID-19 main protease. - -1. Use machine learning to identify a potential candidate, then use docking software to get the - binding affinity between it and the main protease. -2. Write a report that describes your process and results in detail in the form of a jupyter - notebook. - -## Submission - -You are required to submit a 15-minute presentation video of your report. However, to ensure the -legitimacy of your submission, you are required to submit your project artifacts (code, datasets, -documents) as a [fork](https://guides.github.com/activities/forking/) to this repository. - -A submission form will be available on the 14th of April 2020 for submission, -please join our -[facebook](https://facebook.com/groups/forkwellcoronavirushack/) group and -[discord](https://discord.gg/jFjbXqp) channel to keep updated with latest changes. - -After creating your own [fork](https://guides.github.com/activities/forking/) -of this repository, clone the repository: - -```sh -git clone git@github.com:/fch-drug-discovery -``` - -Change to the directory: - -```sh -cd fch-drug-discovery -``` - -Set upstream: - -```sh -git remote add upstream git@github.com:forkwell-io/fch-drug-discovery -``` - -...and start Hacking!! - -Once you are ready to submit, create a pull request from your -[fork](https://guides.github.com/activities/forking/) to us and include the link to your fork in -your submission form that will be available on the 14th of April 2020. - -Please remember that your code will be publicly available, open-sourced licesed and free for the -internet to use. Please ensure that you don't commit any sensitive information! - -## Resources - -### Presentations - -[![Thomas MacDougall](https://user-images.githubusercontent.com/19421765/77504390-26e8d200-6e9b-11ea-811e-02aaf1f8adc9.png)](https://drive.google.com/open?id=1pHy9Cm4_w4Ri8lVbcN2XC637_7BaLL9P) - -*Virus Primer - Target a Virus* - -**Thomas MacDougall - Graduate Student in Computer Science at the University of Montreal** - -*[slides](https://drive.google.com/drive/folders/1YsyUQQBAIxq_syXzE6wxSPaifAwmNxxF)* - ---- - -### Databases - -| Name | Link | -|-----------------------------------------------------------------------|----------------------------------------------------------------------------------------------------------------------| -| CMap | https://clue.io/cmap | -| COVID-19 main protease | https://www.wwpdb.org/pdb?id=pdb_00006lu7 | -| ChemBL | https://www.ebi.ac.uk/chembl/ | -| DrugBank | https://www.drugbank.ca/ | -| Folding@Home | https://github.com/FoldingAtHome/coronavirus | -| Formatted ZINC Database | https://github.com/molecularsets/moses | -| GEO Signatures of Differentially Expressed Genes for Viral Infections | https://amp.pharm.mssm.edu/Harmonizome/dataset/GEO+Signatures+of+Differentially+Expressed+Genes+for+Viral+Infections | -| NextStrain | https://nextstrain.org/ | -| ZINC Database | https://zinc.docking.org/ | -| Dataset Search | https://blog-google.cdn.ampproject.org/c/s/blog.google/products/search/discovering-millions-datasets-web/amp/ | - -### APIs - -| Name | Link | -|----------------------|---------------------------------------------------------------------------------------------------------| -| CoronaTracker API | https://api.coronatracker.com | -| COVID-19 Postman API | https://covid-19-apis.postman.com/ | -| COVID-19 Rapid API | https://rapidapi.com/api-sports/api/covid-193?endpoint=apiendpoint_dfb9e52d-bd90-48ec-a571-8b78610a736d | - -### Docking Tools - -| Name | Link | -|-----------------------|---------------------------------------------------| -| AutoDock VINA | http://vina.scripps.edu/ | -| PyRX | https://pyrx.sourceforge.io/ | - -### Deep Reinforcement Learning Networks - -| Name | Link | -|---------|--------------------------------------------| -| DrugEx | https://github.com/XuhanLiu/DrugEx | -| GENTRL | https://github.com/insilicomedicine/GENTRL | -| ReLeaSE | https://github.com/isayev/ReLeaSE | - - -## Awesome perks from our sponsors! - -Deployment -- [DigitalOcean](https://do.co/forkwell) - -E-learning -- [Microsoft Learn](https://aka.ms/learn) - -## Help us organize better - -Feel free to open issues if you find anything lacking and we appreciate your feedback greatly! - -## Community - -Join the community! -- [Discord](https://discord.gg/jFjbXqp) -- [Forkwell Facebook Group](https://facebook.com/groups/forkwellcoronavirushack/) +# Forkwell Coronavirus Hack: Drug Discovery +
+ +## Introduction +
+Drug development is generally arduous, costly, and the success rate is dauntingly low. Thus, the identification of drug-target interactions (DTIs) has become a crucial step in early stages of drug discovery. Experimental confirmation of new DTIs is not an easy task, as in vitro experiments are laborious and time-consuming. Even if a confirmed DTI has been used for developing a new drug, the approval for human use of such new drugs can take many years and estimated cost may run over a billion US dollars (Dimasi et al., 2003). Hence, we developed a deep learning model to predict the pKd of drug-target pair to make a fast scan through currently approved drugs to discover candidate drugs for nCoV-19. Validating the readily available and approved drugs is more practical to curb the harsh situation in the meantime of waiting for development of de novo drugs. +
+ +## Directory Description +Folders +- **data** + - the datasets or intermediary data for training and prediction +- **figure** + - images used for report writing +- **model** + - trained models will be output to here +- **mypackages** + - modules to be imported + +Files +- **report.ipynb** + - the final report describing the steps and our findings +- **report.html** + - the report rendered in html format +- **approved_drugs_validation.ipynb** + - scanning of approved drugs from DrugCentral and DrugBank to find candidate drugs +- **data_cleaning_and_munging** + - cleaning and transforming DTBA data from BindingDB into good shape +- **feature_engineering.ipynb** + - vectorizing SMILES and target protein chain +- **protvec_training.ipynb** + - training protvec for protein sequence representation +- **purple_teletubbies_training.ipynb** + - training the regressor for pKd prediction +- **smilesvec_training1.ipynb** + - training smilesvec for ligand representation (we use kaggle notebook and there is limited time quota, so we split it into two training) +- **smilesvec_training2.ipynb** + - online training of smilesvec from smilesvec_training1.ipynb output + +## Requirements +gensim +```sh +conda install gensim +``` +pytorch +```sh +conda install -c pytorch pytorch +``` +rdkit +```sh +conda install -c conda-forge rdkit +``` +deepsmiles +```sh +pip install deepsmiles +``` +biovec +```sh +pip install biovec +``` + +## Acknowledgement +We would like to thank the organizer and committees of this event for bringing us an extraordinary and fun hackathon. We have learnt a lot from this hackathon and the mentors are very helpful. + +## Team members +Tan Yong Keat tyk9079@gmail.com
+Luar Yong Ting yongtingluar@gmail.com
+Nathaniel Ong Yii Tak hinathanielong@gmail.com
+Tan Guan Yu
+Alvin Wong Guan Sheng
+ +## Challenges +- pyrx takes so long to check even one DTBA +- the sdf files generated using rdkit is different from the ones from online, yielding different results +- lacking domain knowledge + +## References +- https://arxiv.org/abs/1811.00761 +- https://arxiv.org/abs/1503.05140 +- https://www.frontiersin.org/articles/10.3389/fchem.2019.00782/full diff --git a/approved_drugs_validation.ipynb b/approved_drugs_validation.ipynb new file mode 100644 index 0000000..fbb3cc0 --- /dev/null +++ b/approved_drugs_validation.ipynb @@ -0,0 +1,247 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "C:\\Users\\user\\Anaconda3\\envs\\drug_discovery\\lib\\site-packages\\gensim\\utils.py:1197: UserWarning: detected Windows; aliasing chunkize to chunkize_serial\n", + " warnings.warn(\"detected Windows; aliasing chunkize to chunkize_serial\")\n" + ] + } + ], + "source": [ + "from gensim.models import word2vec\n", + "from sklearn.preprocessing import StandardScaler\n", + "import matplotlib.pyplot as plt\n", + "import re\n", + "import os\n", + "import tqdm\n", + "import pickle\n", + "import biovec\n", + "from mypackages.smilesvec import *\n", + "from mypackages.deepchem import *\n", + "from mypackages.purple_teletubbies import *\n", + "import numpy as np\n", + "import pandas as pd\n", + "pd.set_option('display.max_columns', 100)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "drugbank = pd.read_csv('data/dtba_prediction/drugbank.csv')\n", + "drugcentral = pd.read_csv('data/dtba_predction/drugcentral.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "drugbank.dropna(subset=['SMILES'], inplace=True)\n", + "drugcentral.dropna(subset=['SMILES'], inplace=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "main_protease = 'SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pv = np.sum(protvec.to_vecs(main_protease), axis=0)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Embedding" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "protvec = word2vec.Word2Vec.load('model/protvec.model')\n", + "smilesvec = word2vec.Word2Vec.load('model/smilesvec.model')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "chain_col_name = ['chain_'+str(i) for i in range(1, 20)]\n", + "pv_col_name = ['pv_'+str(i) for i in range(1, 101)]\n", + "sv_col_name = ['sv_'+str(i) for i in range(1, 101)]\n", + "dc_col_name = ['dc_'+str(i) for i in range(1, 112)]\n", + "types = {c: np.float64 for c in ['molwt'] + pv_col_name + sv_col_name + dc_col_name}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "missed_smiles = [smiles for smiles in set(drugcentral.SMILES).union(set(drugbank.SMILES)) if not smilesvec.has_vocab(smiles) and Chem.MolFromSmiles(smiles)]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec.online_train(missed_smiles)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def generate_features(data):\n", + " new_cols = list(data.columns.values) + ['molwt']\n", + " new_cols.extend(pv_col_name)\n", + " new_cols.extend(sv_col_name)\n", + " new_cols.extend(dc_col_name)\n", + " ll = []\n", + " feat = RDKitDescriptors()\n", + " for i, row in tqdm.tqdm(data.iterrows()):\n", + " mol = Chem.MolFromSmiles(row['SMILES'])\n", + " if not mol:\n", + " continue\n", + " \n", + " smiles = row['SMILES']\n", + " if not smilesvec.has_vocab(smiles):\n", + " print(smiles)\n", + " smilesvec.online_train([smiles])\n", + " sv = smilesvec.to_vec(smiles)\n", + " \n", + " dc = feat.featurize([mol])\n", + " \n", + " molwt = Chem.Descriptors.MolWt(mol)\n", + " ll.append(np.concatenate([row, [molwt], pv, sv, dc[0]]))\n", + " arr = np.vstack(ll)\n", + " full_df = pd.DataFrame(arr)\n", + " full_df = full_df.astype(types)\n", + " full_df.frop(['dc_10', 'dc_11', 'dc_12', 'dc_13', 'dc_29'], axis=1, inplace=True)\n", + " return full_df" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "featured_drugcentral = generate_features(drugcentral)\n", + "featured_drugbank = generate_features(drugbank)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dc_features = torch.from_numpy(featured_drugcentral.drop(['ID', 'SMILES'], axis=1).values)\n", + "db_features = torch.from_numpy(featured_drugbank.drop(['DrugBank ID', 'Name', 'SMILES'], axis=1).values)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Prediction" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "standardscaler = pickle.load(open('model/standardscaler', 'rb'))\n", + "dc_features = standardscaler.transform(dc_features)\n", + "db_features = standardscaler.transfrom(db_features)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "model = purple_teletubbies()\n", + "model.load_state_dict(torch.load('model/purple_teletubbies.model'))\n", + "\n", + "dc_features_tensors = torch.from_numpy(dc_features).float()\n", + "db_features_tensors = torch.from_numpy(db_features).float()\n", + "featured_drugcentral['prediction'] = model(dc_features_tensors).reshape(-1).data\n", + "featured_drugbank['prediction'] = model(db_features_tensors).reshape(-1).data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "featured_drugcentral.to_csv('data/dtba_prediction/drugcentral_prediction.csv')\n", + "featured_drugbank.to_csv('data/dtba_prediction/drugbank_prediction.csv')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/data/README.md b/data/README.md new file mode 100644 index 0000000..4d3c3b9 --- /dev/null +++ b/data/README.md @@ -0,0 +1,7 @@ +This folder contains data needed for training and prediction or serves as intermediary data staging +- preprocessing + - collecting and cleaning data +- dtba-prediction + - data needed for training and prediction of pKd + +The fasta file, **uniprot_sprot.fasta** (from swissprot of uniprot) to used to train protvec is too large to be committed here, its google drive link is https://drive.google.com/open?id=18LvMkU2zP0lpCJb9gyA1x1BBH3EVGp-Y diff --git a/data/dtba_prediction/README.md b/data/dtba_prediction/README.md new file mode 100644 index 0000000..712eb0e --- /dev/null +++ b/data/dtba_prediction/README.md @@ -0,0 +1,12 @@ +- **drugbank.csv** + - approved drugs from DrugBank +- **drugcentral.csv** + - approved drugs from DrugCentral +- **drugbank_prediction.csv** + - approved drugs from DrugBank with predicted pKd +- **drugcentral_prediction.csv** + - approved drugs from DrugCentral with predicted pKd +- **final_checked_result.csv** + - combined top twenty from two datasets are combined and their binding affinities are checked using pyrx, top ten are in this file + +there is one dataset which is too large to be committed here, **featured_bindingdb** (output of ../../feature_engineering.ipynb), it is a pickle dumped file containing the features and label, its google drive link is https://drive.google.com/open?id=14W_0rxSD_9DvHtU0cXZUR94R_JdJtOa7 diff --git a/data/dtba_prediction/drugbank.csv b/data/dtba_prediction/drugbank.csv new file mode 100644 index 0000000..7c22f59 --- /dev/null +++ b/data/dtba_prediction/drugbank.csv @@ -0,0 +1,2636 @@ +DrugBank ID,Name,SMILES +DB00006,Bivalirudin,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O +DB00007,Leuprolide,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 +DB00014,Goserelin,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O +DB00027,Gramicidin D,CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO +DB00035,Desmopressin,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O +DB00050,Cetrorelix,CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +DB00067,Vasopressin, +DB00080,Daptomycin,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O +DB00091,Cyclosporine,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C +DB00104,Octreotide,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O +DB00106,Abarelix,CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 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acid,CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O +DB00134,Methionine,CSCC[C@H](N)C(O)=O +DB00135,Tyrosine,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +DB00136,Calcitriol,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C +DB00137,Lutein,C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C +DB00138,Cystine,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O +DB00139,Succinic acid,OC(=O)CCC(O)=O +DB00140,Riboflavin,CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 +DB00141,N-Acetylglucosamine,[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO +DB00142,Glutamic acid,N[C@@H](CCC(O)=O)C(O)=O +DB00143,Glutathione,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O +DB00144,Phosphatidyl serine,CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O +DB00145,Glycine,NCC(O)=O +DB00146,Calcifediol,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C +DB00148,Creatine,CN(CC(O)=O)C(N)=N 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+DB00229,Cefotiam,[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O +DB00230,Pregabalin,CC(C)C[C@H](CN)CC(O)=O +DB00231,Temazepam,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 +DB00232,Methyclothiazide,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O +DB00233,Aminosalicylic acid,NC1=CC(O)=C(C=C1)C(O)=O +DB00234,Reboxetine,[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1 +DB00235,Milrinone,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 +DB00236,Pipobroman,BrCCC(=O)N1CCN(CC1)C(=O)CCBr +DB00237,Butabarbital,CCC(C)C1(CC)C(=O)NC(=O)NC1=O +DB00238,Nevirapine,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1 +DB00239,Oxiconazole,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1 +DB00240,Alclometasone,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C +DB00241,Butalbital,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O +DB00242,Cladribine,NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1 +DB00243,Ranolazine,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1 +DB00244,Mesalazine,NC1=CC(C(O)=O)=C(O)C=C1 +DB00245,Benzatropine,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C +DB00246,Ziprasidone,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 +DB00247,Methysergide,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO +DB00248,Cabergoline,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC +DB00249,Idoxuridine,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O +DB00250,Dapsone,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 +DB00251,Terconazole,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +DB00252,Phenytoin,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 +DB00253,Medrysone,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +DB00254,Doxycycline,[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O +DB00255,Diethylstilbestrol,CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 +DB00256,Lymecycline,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C +DB00257,Clotrimazole,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +DB00258,Calcium acetate,[Ca++].CC([O-])=O.CC([O-])=O +DB00259,Sulfanilamide,NC1=CC=C(C=C1)S(N)(=O)=O +DB00260,Cycloserine,N[C@@H]1CONC1=O +DB00261,Anagrelide,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl +DB00262,Carmustine,ClCCNC(=O)N(CCCl)N=O +DB00263,Sulfisoxazole,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C +DB00264,Metoprolol,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 +DB00265,Crotamiton,CCN(C(=O)C=CC)C1=CC=CC=C1C +DB00266,Dicoumarol,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2 +DB00267,Cefmenoxime,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +DB00268,Ropinirole,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 +DB00270,Isradipine,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C +DB00271,Diatrizoate,CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I +DB00272,Betazole,NCCC1=CC=NN1 +DB00273,Topiramate,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 +DB00274,Cefmetazole,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O +DB00275,Olmesartan,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O +DB00276,Amsacrine,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1 +DB00277,Theophylline,CN1C2=C(NC=N2)C(=O)N(C)C1=O +DB00278,Argatroban,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2 +DB00279,Liothyronine,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O +DB00280,Disopyramide,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C +DB00281,Lidocaine,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C +DB00282,Pamidronic acid,NCCC(O)(P(O)(O)=O)P(O)(O)=O +DB00283,Clemastine,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +DB00284,Acarbose,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O +DB00285,Venlafaxine,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 +DB00286,Conjugated estrogens, +DB00287,Travoprost,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F +DB00288,Amcinonide,[H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB00289,Atomoxetine,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1 +DB00290,Bleomycin,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C +DB00291,Chlorambucil,OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl +DB00292,Etomidate,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 +DB00293,Raltitrexed,CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +DB00294,Etonogestrel,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +DB00295,Morphine,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O +DB00296,Ropivacaine,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C +DB00297,Bupivacaine,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C +DB00298,Dapiprazole,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1 +DB00299,Penciclovir,NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 +DB00300,Tenofovir disoproxil,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C +DB00301,Flucloxacillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O +DB00302,Tranexamic acid,NC[C@H]1CC[C@@H](CC1)C(O)=O +DB00303,Ertapenem,[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O 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+DB00315,Zolmitriptan,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 +DB00316,Acetaminophen,CC(=O)NC1=CC=C(O)C=C1 +DB00317,Gefitinib,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1 +DB00318,Codeine,[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC +DB00319,Piperacillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O +DB00320,Dihydroergotamine,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O +DB00321,Amitriptyline,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +DB00322,Floxuridine,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O +DB00323,Tolcapone,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O +DB00324,Fluorometholone,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +DB00325,Nitroprusside,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N +DB00326,Calcium glucoheptonate,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O +DB00327,Hydromorphone,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O +DB00328,Indomethacin,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O +DB00330,Ethambutol,CC[C@@H](CO)NCCN[C@@H](CC)CO +DB00331,Metformin,CN(C)C(=N)NC(N)=N +DB00332,Ipratropium,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C +DB00333,Methadone,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 +DB00334,Olanzapine,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 +DB00335,Atenolol,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 +DB00336,Nitrofural,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O +DB00337,Pimecrolimus,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC +DB00338,Omeprazole,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C 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+DB00508,Triflupromazine,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F +DB00509,Dextrothyroxine,N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +DB00511,Acetyldigitoxin,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1 +DB00512,Vancomycin,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 +DB00513,Aminocaproic acid,NCCCCCC(O)=O +DB00514,Dextromethorphan,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C +DB00515,Cisplatin,[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H] +DB00516,Bentoquatam, +DB00517,Anisotropine methylbromide,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C +DB00518,Albendazole,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2 +DB00519,Trandolapril,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O +DB00520,Caspofungin,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN +DB00521,Carteolol,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2 +DB00523,Alitretinoin,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O +DB00524,Metolazone,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O +DB00525,Tolnaftate,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 +DB00526,Oxaliplatin,[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1 +DB00527,Cinchocaine,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC +DB00528,Lercanidipine,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1 +DB00529,Foscarnet,OC(=O)P(O)(O)=O 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+DB00579,Mazindol,OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1 +DB00580,Valdecoxib,CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O +DB00581,Lactulose,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O +DB00582,Voriconazole,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +DB00583,Levocarnitine,C[N+](C)(C)C[C@H](O)CC([O-])=O +DB00584,Enalapril,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +DB00585,Nizatidine,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O +DB00586,Diclofenac,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl +DB00588,Fluticasone propionate,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +DB00589,Lisuride,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC +DB00590,Doxazosin,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 +DB00591,Fluocinolone acetonide,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO +DB00592,Piperazine,C1CNCCN1 +DB00593,Ethosuximide,CCC1(C)CC(=O)NC1=O +DB00594,Amiloride,NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N +DB00595,Oxytetracycline,[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C +DB00596,Ulobetasol,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +DB00597,Gadoteridol,[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1 +DB00598,Labetalol,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 +DB00599,Thiopental,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O +DB00600,Monobenzone,OC1=CC=C(OCC2=CC=CC=C2)C=C1 +DB00601,Linezolid,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1 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chloride,[Cl-].[K+] +DB00762,Irinotecan,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12 +DB00763,Methimazole,CN1C=CNC1=S +DB00764,Mometasone,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB00765,Metyrosine,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O +DB00766,Clavulanic acid,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO +DB00768,Olopatadine,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2 +DB00769,Hydrocortamate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB00770,Alprostadil,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O +DB00771,Clidinium,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +DB00772,Malathion,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC +DB00773,Etoposide,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O 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acid,[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O +DB00790,Perindopril,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O +DB00791,Uracil mustard,ClCCN(CCCl)C1=CNC(=O)NC1=O +DB00792,Tripelennamine,CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 +DB00793,Haloprogin,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI +DB00794,Primidone,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +DB00795,Sulfasalazine,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +DB00796,Candesartan cilexetil,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1 +DB00797,Tolazoline,C(C1=NCCN1)C1=CC=CC=C1 +DB00798,Gentamicin,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 +DB00799,Tazarotene,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1 +DB00800,Fenoldopam,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12 +DB00801,Halazepam,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +DB00802,Alfentanil,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O 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+DB00816,Orciprenaline,CC(C)NCC(O)C1=CC(O)=CC(O)=C1 +DB00817,Rosoxacin,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1 +DB00818,Propofol,CC(C)C1=CC=CC(C(C)C)=C1O +DB00819,Acetazolamide,CC(=O)NC1=NN=C(S1)S(N)(=O)=O +DB00820,Tadalafil,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1 +DB00821,Carprofen,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 +DB00822,Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC +DB00823,Ethynodiol diacetate,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H] +DB00824,Enprofylline,CCCN1C2=C(NC=N2)C(=O)NC1=O +DB00825,Levomenthol,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O +DB00826,Natamycin,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3 +DB00827,Cinoxacin,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 +DB00828,Fosfomycin,C[C@@H]1O[C@@H]1P(O)(O)=O +DB00829,Diazepam,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 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+DB00860,Prednisolone,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB00861,Diflunisal,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 +DB00862,Vardenafil,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 +DB00863,Ranitidine,CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O +DB00864,Tacrolimus,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC +DB00865,Benzphetamine,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 +DB00867,Ritodrine,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1 +DB00868,Benzonatate,CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC +DB00869,Dorzolamide,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O +DB00870,Suprofen,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1 +DB00871,Terbutaline,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 +DB00872,Conivaptan,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1 +DB14596,Loteprednol etabonate,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB00874,Guaifenesin,COC1=CC=CC=C1OCC(O)CO +DB00875,Flupentixol,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F +DB00876,Eprosartan,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O +DB00877,Sirolimus,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC +DB00878,Chlorhexidine,ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 +DB00879,Emtricitabine,NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1 +DB00880,Chlorothiazide,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1 +DB00881,Quinapril,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O +DB00882,Clomifene,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1 +DB00883,Isosorbide dinitrate,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O +DB00884,Risedronic acid,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O +DB00885,Pemirolast,CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1 +DB00887,Bumetanide,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O +DB00888,Mechlorethamine,CN(CCCl)CCCl +DB00889,Granisetron,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2 +DB00890,Dienestrol,[H]\C(C)=C(/C(=C(\[H])C)/C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1 +DB00891,Sulfapyridine,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 +DB00892,Oxybuprocaine,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC +DB00893,Iron Dextran, +DB00894,Testolactone,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H] +DB00895,Benzylpenicilloyl polylysine, +DB00896,Rimexolone,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB00897,Triazolam,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 +DB00898,Ethanol,CCO +DB00899,Remifentanil,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC +DB00900,Didanosine,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O +DB00902,Methdilazine,CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1 +DB00903,Etacrynic acid,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1 +DB00904,Ondansetron,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +DB00905,Bimatoprost,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1 +DB00906,Tiagabine,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1 +DB00907,Cocaine,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C +DB00908,Quinidine,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1 +DB00909,Zonisamide,NS(=O)(=O)CC1=NOC2=CC=CC=C12 +DB00910,Paricalcitol,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O +DB00911,Tinidazole,CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O +DB00912,Repaglinide,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O +DB00913,Anileridine,CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 +DB00914,Phenformin,NC(=N)NC(=N)NCCC1=CC=CC=C1 +DB00915,Amantadine,NC12CC3CC(CC(C3)C1)C2 +DB00916,Metronidazole,CC1=NC=C(N1CCO)[N+]([O-])=O +DB00917,Dinoprostone,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O +DB00918,Almotriptan,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2 +DB00919,Spectinomycin,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2 +DB00920,Ketotifen,CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12 +DB00921,Buprenorphine,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4 +DB00922,Levosimendan,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1 +DB00923,Ceforanide,[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O +DB00924,Cyclobenzaprine,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 +DB00925,Phenoxybenzamine,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 +DB00927,Famotidine,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 +DB00928,Azacitidine,NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +DB00929,Misoprostol,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC +DB00930,Colesevelam, +DB00931,Metacycline,[H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C +DB00932,Tipranavir,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O +DB00933,Mesoridazine,CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2 +DB00934,Maprotiline,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 +DB00935,Oxymetazoline,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C +DB00936,Salicylic acid,OC(=O)C1=CC=CC=C1O +DB00937,Diethylpropion,CCN(CC)C(C)C(=O)C1=CC=CC=C1 +DB00938,Salmeterol,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 +DB00939,Meclofenamic acid,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 +DB00940,Methantheline,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12 +DB00941,Hexafluronium,C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2 +DB00942,Cycrimine,OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1 +DB00943,Zalcitabine,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1 +DB00944,Demecarium,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C +DB00945,Acetylsalicylic acid,CC(=O)OC1=CC=CC=C1C(O)=O +DB00946,Phenprocoumon,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2 +DB00947,Fulvestrant,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H] +DB00948,Mezlocillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O +DB00949,Felbamate,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1 +DB00950,Fexofenadine,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +DB00951,Isoniazid,NNC(=O)C1=CC=NC=C1 +DB00952,Naratriptan,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1 +DB00953,Rizatriptan,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 +DB00955,Netilmicin,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O +DB00956,Hydrocodone,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O +DB00957,Norgestimate,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O +DB00958,Carboplatin,[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H] +DB00959,Methylprednisolone,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +DB00960,Pindolol,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +DB00961,Mepivacaine,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C +DB00962,Zaleplon,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N +DB00963,Bromfenac,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1 +DB00964,Apraclonidine,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 +DB00965,Ethiodized oil, +DB00966,Telmisartan,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O 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+DB01764,Dalfopristin,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O +DB01783,Pantothenic acid,CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O +DB01839,Propylene glycol,CC(O)CO +DB01914,D-glucose,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O +DB01956,Taurine,NCCS(O)(=O)=O +DB01987,Cocarboxylase,CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N +DB02266,Flufenamic acid,OC(=O)C1=CC=CC=C1NC1=CC(=CC=C1)C(F)(F)F +DB02300,Calcipotriol,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1 +DB02325,Isopropyl alcohol,CC(C)O +DB02362,Aminobenzoic acid,NC1=CC=C(C=C1)C(O)=O +DB02513,Thymol,CC(C)C1=CC=C(C)C=C1O +DB02530,gamma-Aminobutyric acid,NCCCC(O)=O +DB02546,Vorinostat,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1 +DB02638,Terlipressin,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O +DB02659,Cholic Acid,[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C +DB02701,Nicotinamide,NC(=O)C1=CC=CN=C1 +DB02703,Fusidic acid,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C +DB02709,Resveratrol,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 +DB02772,Sucrose,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +DB02789,Pregnenolone,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C +DB02893,D-Methionine,CSCC[C@@H](N)C(O)=O +DB02925,Piretanide,NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O +DB02959,Oxitriptan,N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O +DB03017,Lauric acid,CCCCCCCCCCCC(O)=O +DB03085,Glycolic acid,OCC(O)=O +DB03088,Pidolic acid,OC(=O)[C@@H]1CCC(=O)N1 +DB03128,Acetylcholine,CC(=O)OCC[N+](C)(C)C +DB03147,Flavin adenine dinucleotide,CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 +DB03166,Acetic acid,CC(O)=O +DB03175,Propyl alcohol,CCCO +DB03193,Stearic acid,CCCCCCCCCCCCCCCCCC(O)=O +DB03209,Oteracil,OC(=O)C1=NC(=O)NC(=O)N1 +DB03247,Flavin mononucleotide,CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 +DB03255,Phenol,OC1=CC=CC=C1 +DB03310,Glutathione disulfide,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O +DB03312,Brivudine,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O +DB03585,Oxyphenbutazone,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 +DB03614,Methylcobalamin,C1(CC[C@@]2([C@@H](CC(N)=O)[C@@]3([C@@]4([N+]5=C([C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2N3[Co-3]568([N+]2=CN([C@H]3O[C@@H]([C@@H](OP(O[C@@H](CN1)C)([O-])=O)[C@H]3O)CO)C1=CC(C)=C(C=C21)C)C)[C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C)[H])C)=O +DB03615,Ribostamycin,[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O +DB03619,Deoxycholic acid,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C +DB03754,Tromethamine,NC(CO)(CO)CO +DB03756,Doconexent,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O +DB03766,Propanoic acid,CCC(O)=O +DB03793,Benzoic acid,OC(=O)C1=CC=CC=C1 +DB03796,Palmitic Acid,CCCCCCCCCCCCCCCC(O)=O +DB03843,Formaldehyde,[H]C([H])=O +DB03904,Urea,NC(N)=O +DB03929,D-Serine,N[C@H](CO)C(O)=O +DB04038,Ergosterol,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +DB04115,Berberine,COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC +DB04160,Pyrophosphoric acid,OP(O)(=O)OP(O)(O)=O +DB04173,Fructose,OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O +DB04209,Dequalinium,CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2 +DB04221,Didecyldimethylammonium,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +DB04224,Oleic Acid,CCCCCCCC\C=C\CCCCCCCC(O)=O +DB04272,Citric acid,OC(=O)CC(O)(CC(O)=O)C(O)=O +DB04339,Carbocisteine,N[C@@H](CSCC(O)=O)C(O)=O +DB04348,Taurocholic acid,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +DB04398,Lactic acid,CC(O)C(O)=O +DB04465,Lactose,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O +DB04540,Cholesterol,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C +DB04564,Gluconolactone,OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O +DB04570,Latamoxef,[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O +DB04571,Trioxsalen,CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 +DB04572,Thiotepa,S=P(N1CC1)(N1CC1)N1CC1 +DB04573,Estriol,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +DB04574,Estrone sulfate,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O +DB04575,Quinestrol,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3 +DB04657,Carboxin,CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 +DB04703,Hesperidin,COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O +DB04711,Iodipamide,OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I +DB04743,Nimesulide,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O +DB04794,Bifonazole,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +DB04812,Benoxaprofen,CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1 +DB04813,Bithionol,OC1=C(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl +DB04815,Clioquinol,OC1=C(I)C=C(Cl)C2=C1N=CC=C2 +DB04816,Dantron,OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O +DB04817,Metamizole,CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +DB04820,Nialamide,O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1 +DB04821,Nomifensine,CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2 +DB04822,Oxeladin,CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1 +DB04824,Phenolphthalein,OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1 +DB04825,Prenylamine,CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1 +DB04826,Thenalidine,CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1 +DB04827,Urethane,CCOC(N)=O +DB04832,Zimelidine,CN(C)C\C=C(\C1=CC=C(Br)C=C1)C1=CC=CN=C1 +DB04834,Rapacuronium,[H][C@@]12C[C@@H]([C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1 +DB04835,Maraviroc,CC(C)C1=NN=C(C)N1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1 +DB04837,Clofedanol,CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl +DB04838,Cyclandelate,CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 +DB04839,Cyproterone acetate,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H] +DB04840,Debrisoquine,NC(=N)N1CCC2=CC=CC=C2C1 +DB04841,Flunarizine,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 +DB04842,Fluspirilene,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 +DB04843,Mepenzolate,C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +DB04844,Tetrabenazine,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 +DB04845,Ixabepilone,[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1 +DB04846,Celiprolol,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O +DB04854,Febuxostat,CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N +DB04855,Dronedarone,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 +DB04861,Nebivolol,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2 +DB04864,Huperzine A,[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C +DB04865,Omacetaxine mepesuccinate,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H] +DB04868,Nilotinib,CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)=CC(=C1)C(F)(F)F +DB04871,Lorcaserin,C[C@H]1CNCCC2=CC=C(Cl)C=C12 +DB04876,Vildagliptin,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N +DB04880,Enoximone,CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1 +DB04890,Bepotastine,OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 +DB04896,Milnacipran,CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1 +DB04898,Ximelagatran,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1 +DB04908,Flibanserin,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1 +DB04911,Oritavancin,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 +DB04918,Ceftobiprole,[H][C@@]1(NC(=O)C(=N/O)\C2=NSC(N)=N2)C(=O)N2C(C(O)=O)=C(CS[C@]12[H])\C=C1/CCN(C1=O)[C@]1([H])CCNC1 +DB04920,Clevidipine,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC +DB04930,Permethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1 +DB04931,Afamelanotide,CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O +DB04938,Ospemifene,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 +DB04941,Crofelemer, +DB04946,Iloperidone,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O +DB04948,Lofexidine,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1 +DB04951,Pirfenidone,CC1=CN(C(=O)C=C1)C1=CC=CC=C1 +DB04953,Ezogabine,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1 +DB05013,Ingenol mebutate,[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@H](O)C(CO)=C[C@@]([H])(C4=O)[C@]1([H])C2(C)C +DB05015,Belinostat,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1 +DB05016,Ataluren,OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F +DB05018,Migalastat,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O +DB05039,Indacaterol,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 +DB05057,Erdosteine,OC(=O)CSCC(=O)NC1CCSC1=O +DB05109,Trabectedin,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31 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+DB08988,Ethoheptazine,CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1 +DB08995,Diosmin,COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 +DB09009,Articaine,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC +DB09015,Canrenoic acid,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C +DB09016,Butriptyline, +DB09019,Bromhexine,CN(CC1=CC(Br)=CC(Br)=C1N)C1CCCCC1 +DB09020,Bisacodyl,CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1 +DB09026,Aliskiren,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1 +DB09027,Ledipasvir,COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C1=NC(=CN1)C1=CC=C2C3=CC=C(C=C3C(F)(F)C2=C1)C1=CC=C2NC(=NC2=C1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C +DB09030,Vorapaxar,[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC +DB09031,Miltefosine,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C +DB09034,Suvorexant,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2 +DB09038,Empagliflozin,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 +DB09039,Eliglustat,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1 +DB09040,Efinaconazole,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +DB09041,Tavaborole,OB1OCC2=CC(F)=CC=C12 +DB09042,Tedizolid phosphate,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O +DB09047,Finafloxacin,[H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O +DB09048,Netupitant,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1 +DB09049,Naloxegol,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5 +DB09050,Ceftolozane,CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O +DB09053,Ibrutinib,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1 +DB09054,Idelalisib,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1 +DB09055,Acipimox,CC1=[N+]([O-])C=C(N=C1)C(O)=O +DB09056,Amorolfine,[H]C(C)(CN1C[C@]([H])(C)O[C@]([H])(C)C1)CC1=CC=C(C=C1)C(C)(C)CC +DB09059,Atosiban,[H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O +DB09060,Avibactam,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O +DB09061,Cannabidiol,CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1 +DB09063,Ceritinib,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1 +DB09064,Ciprofibrate,CC(C)(OC1=CC=C(C=C1)C1CC1(Cl)Cl)C(O)=O +DB09065,Cobicistat,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1 +DB09067,Corticorelin ovine triflutate,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O +DB09068,Vortioxetine,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1 +DB09069,Trimetazidine,COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1 +DB09070,Tibolone,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H] +DB09071,Tasimelteon,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1 +DB09072,Sodium oxybate,[Na+].OCCCC([O-])=O +DB09073,Palbociclib,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O +DB09074,Olaparib,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12 +DB09075,Edoxaban,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1 +DB09076,Umeclidinium,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2 +DB09078,Lenvatinib,COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O +DB09079,Nintedanib,COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1 +DB09080,Olodaterol,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1 +DB09081,Idebenone,COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O +DB09082,Vilanterol,OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl +DB09083,Ivabradine,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1 +DB09084,Benzydamine,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12 +DB09085,Tetracaine,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +DB09086,Eugenol,COC1=C(O)C=CC(CC=C)=C1 +DB09087,Potassium alum,[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O +DB09088,Amylocaine,CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1 +DB09089,Trimebutine,CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 +DB09090,Pinaverium,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1 +DB09091,Tixocortol,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB09092,Xanthinol,CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C +DB09093,Chlortetracycline,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O +DB09094,Podophyllin,COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O +DB09095,Difluocortolone,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +DB09096,Benzoyl peroxide,O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 +DB09097,Quinagolide,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC +DB09099,Somatostatin,C[C@@H](O)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O +DB09101,Elvitegravir,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2 +DB09102,Daclatasvir,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C +DB09104,Magnesium hydroxide,[OH-].[OH-].[Mg++] +DB09106,Hydroxyethyl Starch, +DB09110,Coenzyme M,OS(=O)(=O)CCS +DB09111,Pentastarch, +DB09112,Nitrous acid,ON=O +DB09114,Colfosceril palmitate,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC +DB09115,Diiodohydroxyquinoline,OC1=C2N=CC=CC2=C(I)C=C1I +DB09116,Calcium carbimide,[Ca++].[N-]=C=[N-] +DB09117,Paraldehyde,CC1OC(C)OC(C)O1 +DB09118,Stiripentol,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1 +DB09119,Eslicarbazepine acetate,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12 +DB09120,Zucapsaicin,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1 +DB09121,Aurothioglucose,OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O +DB09123,Dienogest,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H] +DB09124,Medrogestone,[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C +DB09125,Potassium citrate,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB09128,Brexpiprazole,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1 +DB09129,Chromic chloride,[Cl-].[Cl-].[Cl-].[Cr+3] +DB09130,Copper,[Cu] +DB09131,Cupric Chloride,Cl[Cu]Cl +DB09132,Gadoteric acid,[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1 +DB09133,Iothalamic acid,CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I +DB09134,Ioversol,OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I +DB09135,Ioxilan,CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I +DB09136,Isosulfan blue,CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O +DB09137,Technetium Tc-99m mebrofenin,[99Tc].[H]OC(=O)C([H])([H])N(C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])C1=C(C(Br)=C(C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] +DB09138,Technetium Tc-99m medronate,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O +DB09139,Technetium Tc-99m oxidronate,[99Tc].OC(P(O)(O)=O)P(O)(O)=O +DB09140,Oxygen,O=O +DB09142,Sincalide,CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O +DB09143,Sonidegib,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1 +DB09144,Uridine triacetate,CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O +DB09145,Water,O +DB09146,Iron sucrose,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +DB09148,Florbetaben (18F),CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1 +DB09149,Florbetapir (18F),[H]N(C1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])N=C(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[18F])C([H])=C2[H])C([H])=C1[H])C([H])([H])[H] +DB09151,Flutemetamol (18F),CNC1=C([18F])C=C(C=C1)C1=NC2=CC=C(O)C=C2S1 +DB09152,Nitrogen,N#N +DB09153,Sodium chloride,[Na+].[Cl-] +DB09154,Sodium citrate,[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB09155,Helium,[He] +DB09156,Iopromide,COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I +DB09157,Carbon dioxide,O=C=O +DB09158,Trypan blue free acid,CC1=CC(=CC=C1\N=N\C1=C(C=C2C=C(C=C(N)C2=C1O)S(O)(=O)=O)S(O)(=O)=O)C1=CC(C)=C(C=C1)\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O +DB09160,Technetium Tc-99m tetrofosmin,O.O.[98Tc].CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC +DB09161,Technetium Tc-99m sestamibi,[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-] +DB09163,Technetium Tc-99m exametazime, +DB09164,Technetium Tc-99m disofenin,[99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O +DB09165,Technetium Tc-99m pyrophosphate,[99Tc+4].[O-]P([O-])(=O)OP([O-])([O-])=O +DB09167,Dosulepin,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 +DB09183,Dasabuvir,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C +DB09185,Viloxazine,CCOC1=CC=CC=C1OCC1CNCCO1 +DB09195,Lorpiprazole,[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2 +DB09205,Moxisylyte,CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1 +DB09209,Pholcodine,[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O +DB09210,Piracetam,OC(=N)CN1CCCC1=O +DB09212,Loxoprofen,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1 +DB09213,Dexibuprofen,CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O +DB09214,Dexketoprofen,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 +DB09216,Tolfenamic acid,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O +DB09219,Bisoxatin,OC1=CC=C(C=C1)C1(OC2=CC=CC=C2NC1=O)C1=CC=C(O)C=C1 +DB09220,Nicorandil,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1 +DB09225,Zotepine,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12 +DB09236,Lacidipine,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC +DB09237,Levamlodipine,CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=CC=CC=C1Cl)C(=O)OC +DB09238,Manidipine,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 +DB09241,Methylene blue,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1 +DB09242,Moxonidine,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1 +DB09255,Dextran, +DB09256,Tegafur,FC1=CN(C2CCCO2)C(=O)NC1=O +DB09257,Gimeracil,OC1=CC(=O)NC=C1Cl +DB09258,Bemiparin, +DB09259,Reviparin, +DB09260,Parnaparin, +DB09261,Certoparin, +DB09263,Patiromer, +DB09265,Lixisenatide,[V].[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@]([H])(CCC(O)=O)N=C(O)CN=C(O)[C@@]([H])(N)CC1=CN=CN1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(O)=N)C(O)=NCC(O)=NCC(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CO)C(O)=NCC(O)=N[C@@]([H])(C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N)[C@@]([H])(C)CC)[C@@]([H])(C)O +DB09266,Technetium Tc-99m tilmanocept, +DB09267,Strontium ranelate,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O +DB09268,Picosulfuric acid,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1 +DB09269,Phenylacetic acid,OC(=O)CC1=CC=CC=C1 +DB09270,Ubidecarenone,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O +DB09272,Eluxadoline,COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O +DB09274,Artesunate,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4 +DB09275,Bismuth subcitrate potassium,[K+].[K+].[K+].[K+].[K+].[Bi+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O +DB09276,Sodium aurothiomalate,[Na+].OC(=O)CC(S[Au])C([O-])=O +DB09277,Choline C 11,[Cl-].C[N+](C)([11CH3])CCO +DB09278,Activated charcoal,[C] +DB09280,Lumacaftor,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O +DB09281,Magnesium trisilicate,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O +DB09282,Molsidomine,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1 +DB09287,Polyethylene glycol, +DB09291,Rolapitant,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +DB09292,Sacubitril,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O +DB09293,Iodide I-131,[131I-] +DB09296,Ombitasvir,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1 +DB09297,Paritaprevir,[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=CN=C(C)C=N1)OC1=NC2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)NS(=O)(=O)C1CC1 +DB09299,Tenofovir alafenamide,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1 +DB09300,Butylscopolamine,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 +DB09301,Chondroitin sulfate, +DB09313,Ioxaglic acid,CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I +DB09314,Technetium Tc-99m pertechnetate,O.O.O.O.[98Tc-] +DB09315,Xenon-133,[133Xe] +DB09316,Thallous Chloride,[Cl-].[Tl+] +DB09317,"Synthetic Conjugated Estrogens, A", +DB09318,"Synthetic Conjugated Estrogens, B", +DB09319,Carindacillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)OC1=CC2=C(CCC2)C=C1)C1=CC=CC=C1)C(O)=O +DB09320,Procaine benzylpenicillin,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O +DB09321,Zinc oxide,O=[Zn] +DB09322,Zinc sulfate,[Zn++].[O-]S([O-])(=O)=O +DB09324,Sulbactam,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O +DB09325,Sodium fluoride,[F-].[Na+] +DB09326,Ammonia N-13,[13NH3] +DB09327,Tegafur-uracil,O=C1NC=CC(=O)N1.FC1=CN(C2CCCO2)C(=O)NC1=O +DB09330,Osimertinib,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C +DB09332,Kappadione,[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1 +DB09333,Iopodic acid,CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I +DB09335,Alatrofloxacin,[H][C@@]12CN(C[C@]1([H])[C@H]2NC(=O)[C@H](C)NC(=O)[C@H](C)N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O +DB09336,Technetium Tc-99m nofetumomab merpentan, +DB09337,Medical air, +DB09340,Tyropanoic acid,CCCC(=O)NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I +DB09341,"Dextrose, unspecified form", +DB09342,Propoxycaine,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC +DB09343,Tipiracil,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O +DB09345,Pramocaine,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 +DB09346,Metrizoic acid,CN(C(C)=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I +DB09348,Propiolactone,O=C1CCO1 +DB09350,Piperonyl butoxide,CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC +DB09351,Levobetaxolol,CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1 +DB09352,Hydroxyamphetamine,CC(N)CC1=CC=C(O)C=C1 +DB09353,Octasulfur,S1SSSSSSS1 +DB09355,Sulfabenzamide,NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1 +DB09357,Dexpanthenol,CC(C)(CO)[C@@H](O)C(=O)NCCCO +DB09364,Procaine merethoxylline,O.[Hg+].CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[CH2]C(CN=C(O)C1=CC=CC=C1OCC([O-])=O)OCCOC +DB09366,Propyliodone,CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1 +DB09369,Polyestradiol phosphate, +DB09371,Norethynodrel,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(=O)CC3 +DB09372,Tannic acid,OC1=CC(=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C1)C(=O)OC[C@H]1OC(OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1 +DB09373,Trolamine polypeptide oleate condensate, +DB09374,Indocyanine green acid form,CC1(C)\C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(O)(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS(O)(=O)=O)C2=C1C1=CC=CC=C1C=C2 +DB09375,Chymotrypsin, +DB09376,Lapyrium,CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1 +DB09378,Fluprednisolone,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +DB09380,Sodium chromate Cr-51,[Na+].[Na+].[O-][51Cr]([O-])(=O)=O +DB09381,Esterified estrogens, +DB09383,Meprednisone,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO +DB09385,Cyanocobalamin Co-57,[C@@H]1(C2[N-]3C4=C(C5=[N]6C(C([C@@H]5CCC(N)=O)(C)C)=CC5=[N]7C(=C(C8=[N]([C@@]2([C@@]([C@@H]8CCC(N)=O)(C)CC(N)=O)C)[57Co+3]367([N]2=CN(C3=C2C=C(C(C)=C3)C)[C@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]14C)[C@H]2O)[CH-]#N)C)[C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C)CC(N)=O +DB09389,Norgestrel,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C +DB09394,Phosphoric acid,OP(O)(O)=O +DB09395,Sodium acetate,[Na+].CC([O-])=O +DB09397,Technetium Tc-99m sulfur colloid,[99Tc].S1SSSSSSS1 +DB09398,Fluoride ion F-18,[18F-] +DB09400,Selenomethionine Se-75,C[75Se]CC[C@H](N)C(O)=O +DB09401,Isosorbide,[H][C@]1(O)CO[C@]2([H])[C@]([H])(O)CO[C@]12[H] +DB09403,Iocetamic acid,CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O +DB09407,Magnesium chloride,[Mg++].[Cl-].[Cl-] +DB09409,Magnesium acetate tetrahydrate,O.O.O.O.[Mg++].CC([O-])=O.CC([O-])=O +DB09413,Monopotassium phosphate,[K+].OP(O)([O-])=O +DB09414,Dipotassium phosphate,[K+].[K+].OP([O-])([O-])=O +DB09418,Potassium perchlorate,[K+].[O-][Cl](=O)(=O)=O +DB09419,Xylose,OC[C@@H](O)[C@H](O)[C@@H](O)C=O +DB09420,Iodide I-123,[123I-] +DB09421,Protirelin,[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O +DB09422,Soybean oil, +DB09423,Technetium Tc-99m polyphosphate, +DB09425,Indium In-111 pentetate,[111In+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)CC(O)=O +DB09443,Krypton Kr 81m,[81Kr] +DB09449,"Sodium phosphate, monobasic",[Na+].OP(O)([O-])=O +DB09460,Sodium carbonate,[Na+].[Na+].[O-]C([O-])=O +DB09462,Glycerin,OCC(O)CO +DB09472,Sodium sulfate,[Na+].[Na+].[O-]S([O-])(=O)=O +DB09473,Indium In-111 oxyquinoline,[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2 +DB09477,Enalaprilat,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O +DB09479,Rubidium Rb-82,[82Rb+] +DB09480,Iofetamine I-123,CC(C)NC(C)CC1=CC=C([123I])C=C1 +DB09481,Magnesium carbonate,[Mg++].[O-]C([O-])=O +DB09483,Potassium lactate,[K+].CC(O)C([O-])=O +DB09484,Sodium fluorophosphate,[Na+].[Na+].[O-]P([O-])(F)=O +DB09487,Iotrolan,CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I +DB09488,Acrivastine,[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O +DB09490,Indium In-111 chloride,Cl[111In](Cl)Cl +DB09494,Cetyl alcohol,CCCCCCCCCCCCCCCCO +DB09495,Avobenzone,COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C +DB09496,Octinoxate,[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C(=O)OCC(CC)CCCC +DB09498,Strontium chloride Sr-89,[Cl-].[Cl-].[89Sr++] +DB09499,Thiosulfuric acid,OS(O)(=O)=S +DB09501,Ferric ammonium citrate,N.[Fe+3].OC(=O)CC(O)(CC(O)=O)C(O)=O +DB09502,Fludeoxyglucose (18F),[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO +DB09507,Ferumoxsil, +DB09508,Ferumoxides, +DB09510,Urea C-13,N[13C](O)=N +DB09511,Talc, +DB09512,Simethicone,O=[Si]=O.CO[Si](C)(C)O[Si](C)(C)C +DB09513,Urea C-14,N[14C](N)=O +DB09516,Mequinol,COC1=CC=C(O)C=C1 +DB09517,Sodium ferric gluconate complex,[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +DB09526,Hydroquinone,OC1=CC=C(O)C=C1 +DB09534,Ecamsule,CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2=CC1=CC=C(C=C2C3CCC(CS(O)(=O)=O)(C2=O)C3(C)C)C=C1 +DB09535,Octocrylene, +DB09536,Titanium dioxide,O=[Ti]=O +DB09537,Iodine povacrylex, +DB09539,Omega-3-acid ethyl esters, +DB09543,Methyl salicylate,COC(=O)C1=CC=CC=C1O +DB09546,Iobenguane sulfate I-123,OS(O)(=O)=O.NC(=N)NCC1=CC([123I])=CC=C1.NC(=N)NCC1=CC([123I])=CC=C1 +DB09551,Desoxyribonuclease, +DB09552,Thonzonium,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1 +DB09555,Dexchlorpheniramine maleate,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 +DB09561,Sodium glycerophosphate,[Na+].[Na+].OCC(O)COP([O-])([O-])=O +DB09563,Choline C-11,C[N+](C)([11CH3])CCO +DB09567,Olive oil, +DB09568,Omega-3-carboxylic acids, +DB09570,Ixazomib,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O +DB09571,Levmetamfetamine,CN[C@H](C)CC1=CC=CC=C1 +DB11056,Stannous chloride,[Cl-].[Cl-].[Sn++] +DB11057,Mineral oil, +DB11058,Petrolatum, +DB11059,Carboxymethylcellulose, +DB11060,Polyvinyl alcohol, +DB11061,Povidone, +DB11062,Octisalate, +DB11063,Polysorbate 80, +DB11064,Homosalate, +DB11068,Selenic acid,O[Se](O)(=O)=O +DB11071,Phenyl salicylate,OC1=CC=CC=C1C(=O)OC1=CC=CC=C1 +DB11072,Hydrogen fluoride,F +DB11073,Cetylpyridinium,CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +DB11074,Dimethicone, +DB11075,Hypromellose, +DB11077,Polyethylene glycol 400, +DB11079,Trolamine salicylate,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O +DB11080,Silver nitrate,[O-][N+](=O)O[Ag] +DB11081,Aluminum chloride,Cl[Al](Cl)Cl +DB11082,Coal tar, +DB11085,Resorcinol,OC1=CC(O)=CC=C1 +DB11087,Pyrethrum extract, +DB11089,Docusate,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O +DB11090,Potassium nitrate,[K+].[O-][N+]([O-])=O +DB11091,Hydrogen peroxide,OO +DB11092,Stannous fluoride,F[Sn]F +DB11093,Calcium Citrate,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB11094,Vitamin D, +DB11096,Meradimate,CC(C)C1CCC(C)CC1OC(=O)C1=CC=CC=C1N +DB11098,Potassium bicarbonate,[K+].OC([O-])=O +DB11100,Allantoin,NC(=O)NC1NC(=O)NC1=O +DB11102,N-acetyltyrosine,CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +DB11104,Sulfur hexafluoride,FS(F)(F)(F)(F)F +DB11105,Benzalkonium, +DB11108,Aluminum sesquichlorohydrate, +DB11110,Magnesium citrate,[Mg++].[Mg++].[Mg++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB11112,Lanolin, +DB11114,Eucalyptus oil, +DB11115,Ensulizole,OS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)C1=CC=CC=C1 +DB11116,Aluminum zirconium trichlorohydrex gly, +DB11117,Undecylenic acid,OC(=O)CCCCCCCCC=C +DB11118,Ammonia, +DB11119,Sodium iodide,[Na+].[I-] +DB11120,Turpentine, +DB11121,Chloroxylenol,CC1=CC(O)=CC(C)=C1Cl +DB11123,Hypochlorite,[O-]Cl +DB11124,Racepinephrine, +DB11125,Benzethonium,CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +DB11126,Calcium gluconate,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O +DB11127,Selenious acid,O[Se](O)=O +DB11128,Ammonium molybdate,[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O.[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6] +DB11129,Carbamide peroxide,OO.NC(O)=N +DB11130,Opium, +DB11132,Silicon dioxide,O=[Si]=O +DB11133,Omega-3 fatty acids, +DB11134,Cupric oxide,[O--].[Cu++] +DB11135,Selenium,[Se] +DB11136,Chromium,[Cr] +DB11137,Molybdenum,[Mo] +DB11140,Chromium Cr-51,[51Cr] +DB11141,Manganese gluconate,[Mn++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O +DB11142,Selenomethionine,C[Se]CC[C@H](N)C(O)=O +DB11143,Cresol, +DB11145,Oxyquinoline,OC1=CC=CC2=C1N=CC=C2 +DB11147,Aluminum zirconium pentachlorohydrate, +DB11148,Butamben,CCCCOC(=O)C1=CC=C(N)C=C1 +DB11149,Aluminum zirconium tetrachlorohydrex gly, +DB11150,Barium sulfate,[Ba++].[O-]S([O-])(=O)=O +DB11151,Sodium hydroxide,[OH-].[Na+] +DB11152,Trichloroacetate, +DB11153,Potassium hydroxide,[OH-].[K+] +DB11154,Zinc citrate,[Zn++].[Zn++].[Zn++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB11155,Triclocarban,ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1 +DB11156,Pyrantel,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1 +DB11157,Anthralin,OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2 +DB11158,Pectin, +DB11159,Sodium sulfide,[Na+].[Na+].[S--] +DB11160,Phenyltoloxamine,CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1 +DB11161,Polyethylene glycol 300, +DB11164,Bicisate,CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC +DB11165,Rosin, +DB11168,Calcium threonate,[Ca++].OC[C@H](O)[C@@H](O)C([O-])=O.OC[C@H](O)[C@@H](O)C([O-])=O +DB11169,Ferrous asparto glycinate, +DB11171,Ferric sulfate,O.O.O.O.O.[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O +DB11172,Sesame oil, +DB11175,Zinc picolinate,[Zn++].[O-]C(=O)C1=CC=CC=N1.[O-]C(=O)C1=CC=CC=N1 +DB11176,Zeaxanthin,C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C +DB11178,Polysorbate 20, +DB11179,Exametazime, +DB11180,Tetrofosmin,CCOCCP(CCOCC)CCP(CCOCC)CCOCC +DB11181,Homatropine,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)C1=CC=CC=C1)N2C +DB11182,Rose bengal,OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12 +DB11183,Light green SF yellowish,[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O +DB11184,Oftasceine,OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O +DB11185,Sulisobenzone,COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O +DB11186,Pentoxyverine,CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1 +DB11189,Magnesium glycinate,[Mg++].NCC([O-])=O.NCC([O-])=O +DB11190,Pantethine,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO +DB11191,Cobamamide,[C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=C(N=C2)C(=NC=N3)N)[C@H](O)[C@@H]1O +DB11193,Papain, +DB11197,Ferrous cysteine glycinate,[Fe++].NCC(O)=O.[H][C@](N)(CS)C(O)=O.[H][C@](N)(C[S-])C([O-])=O +DB11200,Aluminum zirconium octachlorohydrex gly,O.O.[Al+3].[Cl-].[Zr+4].NCC([O-])=O +DB11201,Menthyl salicylate,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC=CC=C1O +DB11202,N-alkyl ethylbenzyl dimethyl ammonium (C12-C14), +DB11204,Panthenol, +DB11205,Alcloxa,[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-].NC(=O)NC1NC(=O)[N-]C1=O +DB11206,Bemotrizinol,CCCCC(CC)COC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(OC)C=C1)C1=C(O)C=C(OCC(CC)CCCC)C=C1 +DB11207,Amiloxate,COC1=CC=C(\C=C\C(=O)OCCC(C)C)C=C1 +DB11208,Aluminum chlorohydrex propylene glycol, +DB11209,Iron protein succinylate, +DB11210,Ferrous bisglycinate,[Fe++].NCC([O-])=O.NCC([O-])=O +DB11217,Arbutin,OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O +DB11218,Tea tree oil, +DB11219,Enzacamene,CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1 +DB11221,Dioxybenzone,COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1O +DB11225,Peg-100 stearate, +DB11226,Ethylhexyl methoxycrylene,CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=C(OC)C=C1 +DB11228,Methylcellulose, +DB11230,Magnesium Aluminum Silicate, +DB11231,Lycopene,CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C +DB11232,Saccharide isomerate, +DB11235,Thonzylamine,COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1 +DB11237,Trypsin, +DB11238,Borage oil, +DB11239,Aluminum sulfate,[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O +DB11242,Gelatin, +DB11243,Ethyl macadamiate, +DB11244,Cyclomethicone 5,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 +DB11246,Copper gluconate,[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O +DB11248,Zinc gluconate,[Zn++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O +DB11251,Tocopherol, +DB11252,Poloxamer 407, +DB11253,Xanthan gum, +DB11254,Hexylresorcinol,CCCCCCC1=C(O)C=C(O)C=C1 +DB11255,Chromium picolinate,O=C(O[Cr](OC(=O)C1=CC=CC=N1)OC(=O)C1=CC=CC=N1)C1=CC=CC=N1 +DB11256,Levomefolic acid,CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2 +DB11257,Fluoride ion,[F-] +DB11260,Diacetyl benzoyl lathyrol,C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C +DB11261,Atractylodes japonica root, +DB11262,Bisoctrizole,CC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1 +DB11263,Polydatin,OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O +DB11264,Calcium glycerophosphate,[Ca++].OCC(CO)OP([O-])([O-])=O +DB11266,Sea salt, +DB11268,Protocatechualdehyde,OC1=CC=C(C=O)C=C1O +DB11269,Diethylamino hydroxybenzoyl hexyl benzoate,CCCCCCOC(=O)C1=CC=CC=C1C(=O)C1=CC=C(C=C1O)N(CC)CC +DB11270,Atractylodes japonica root oil, +DB11271,Polysilicone-15, +DB11272,Methyl undecenoyl leucinate,COC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCC=C +DB11273,Dihydroergocornine,[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C +DB11274,Dihydro-alpha-ergocryptine,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C +DB11275,Epicriptine,[H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C +DB11276,Pine needle oil (pinus mugo), +DB11277,Aluminum zirconium pentachlorohydrex gly, +DB11278,DL-Methylephedrine,C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C +DB11279,Brilliant green cation,CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC +DB11282,Diethyltoluamide,CCN(CC)C(=O)C1=CC(C)=CC=C1 +DB11283,DL-dimyristoylphosphatidylcholine,CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC +DB11284,DL-dimyristoylphosphatidylglycerol,CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC +DB11285,Ethyl ferulate,[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC +DB11293,Rice bran oil, +DB11295,Trichophyton verrucosum, +DB11298,Thioredoxin, +DB11299,Vanillyl butyl ether,CCCCOCC1=CC(OC)=C(O)C=C1 +DB11301,Curcuma aromatica root oil, +DB11302,Hydrogenated soybean oil, +DB11304,Phenoxyethanol, +DB11306,Bentonite, +DB11315,Methscopolamine,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 +DB11323,Glycol salicylate,OCCOC(=O)C1=CC=CC=C1O +DB11326,Boric acid,OB(O)O +DB11327,Dipyrithione,[O-][N+]1=CC=CC=C1SSC1=CC=CC=[N+]1[O-] +DB11328,Tetradecyl hydrogen sulfate (ester),CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O +DB11329,C11-12 isoparaffin, +DB11331,1-Palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol)),CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC +DB11332,Sinapultide,[H][C@](N)(CCCCN)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=O +DB11333,Poloxamer 188, +DB11336,Kinetin,C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1 +DB11340,Ubiquinol,COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O +DB11341,Ichthammol, +DB11342,Aluminum oxide,[O--].[O--].[O--].[Al+3].[Al+3] +DB11343,Silanol,O[SiH3] +DB11346,Rubidium,[Rb] +DB11348,Calcium Phosphate,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O +DB11349,Cetyl ethylhexanoate, +DB11352,Ascorbyl phosphate, +DB11355,Propolis wax, +DB11356,Polyquaternium-10 (400 cps at 2%), +DB11357,Linseed oil, +DB11359,Guaiacol,COC1=C(O)C=CC=C1 +DB11360,Lactobacillus plantarum, +DB11362,Selexipag,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1 +DB11363,Alectinib,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O +DB11365,Sennosides, +DB11386,Chlorobutanol,CC(C)(O)C(Cl)(Cl)Cl +DB11387,Chloroform,ClC(Cl)Cl +DB11431,Moxidectin,[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N/OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O +DB11496,2-mercaptobenzothiazole,S=C1NC2=C(S1)C=CC=C2 +DB11560,Lesinurad,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2 +DB11570,Padimate O,CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +DB11573,Aluminum chlorohydrate,O.[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-] +DB11574,Elbasvir,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1 +DB11575,Grazoprevir,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C +DB11577,Indigotindisulfonic acid,OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1 +DB11578,Hard fat, +DB11579,Light Mineral Oil, +DB11581,Venetoclax,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1 +DB11583,Cetalkonium,CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +DB11584,Pipradrol,[H]N1CCCCC1C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +DB11585,Drometrizole trisiloxane,CC(CC1=C(O)C(=CC(C)=C1)N1N=C2C=CC=CC2=N1)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C +DB11586,Asunaprevir,COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2 +DB11587,Etafedrine,CCN(C)[C@@H](C)[C@H](O)C1=CC=CC=C1 +DB11588,Carbon monoxide, +DB11589,Neon,[Ne] +DB11590,Thimerosal,[Na+].CC[Hg]SC1=CC=CC=C1C([O-])=O +DB11591,Bilastine,CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1 +DB11594,Domiphen,CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1 +DB11596,Levoleucovorin,NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1 +DB11599,"Starch, corn", +DB11602,Hydroxyethyl cellulose,CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O +DB11605,Myrrh, +DB11609,Normethadone,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 +DB11610,Oxilofrine,[H][C@@](C)(NC)[C@]([H])(O)C1=CC=C(O)C=C1 +DB11611,Lifitegrast,CS(=O)(=O)C1=CC(C[C@H](NC(=O)C2=C(Cl)C3=C(CN(CC3)C(=O)C3=CC=C4C=COC4=C3)C=C2Cl)C(O)=O)=CC=C1 +DB11613,Velpatasvir,COC[C@H]1C[C@H](N(C1)C(=O)[C@H](NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC=C2C(COC3=CC4=C(C=CC5=C4NC(=N5)[C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)C=C23)=C1 +DB11614,Rupatadine,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1 +DB11619,Gestrinone,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] +DB11622,Dehydrocholic acid,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O +DB11629,Laropiprant,CS(=O)(=O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CC[C@@H]3CC(O)=O)C2=CC(F)=C1 +DB11630,Temoporfin,OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1 +DB11632,Opicapone,CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(O)=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl +DB11633,Isavuconazole,C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1 +DB11634,Colestilan chloride, +DB11635,Tocofersolan, +DB11636,Nomegestrol,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C +DB11637,Delamanid,C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN2C=C(N=C2O1)[N+]([O-])=O +DB11640,Amifampridine,NC1=CC=NC=C1N +DB11641,Vinflunine,CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(C)=O)C(=O)OC +DB11642,Pitolisant,ClC1=CC=C(CCCOCCCN2CCCCC2)C=C1 +DB11644,Tafamidis,OC(=O)C1=CC=C2N=C(OC2=C1)C1=CC(Cl)=CC(Cl)=C1 +DB11653,Bremelanotide,CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(O)=O +DB11660,Latanoprostene bunod,O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCCCCO[N+]([O-])=O)CCC1=CC=CC=C1 +DB11672,Curcumin,COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O +DB11691,Naldemedine,[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C1=NC(=NO1)C1=CC=CC=C1)=C2O)=CC=C3O +DB11699,Tropisetron,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C +DB11703,Acalabrutinib,CC#CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1 +DB11705,Iomeprol,CN(C(=O)CO)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I +DB11712,Tezacaftor,CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C(F)C=C2N1C[C@@H](O)CO +DB11718,Encorafenib,COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C +DB11730,Ribociclib,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1 +DB11732,Lasmiditan,CN1CCC(CC1)C(=O)C1=CC=CC(NC(=O)C2=C(F)C=C(F)C=C2F)=N1 +DB11735,Galactose,[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO +DB11738,Rilmenidine,C1CC1C(NC1=NCCO1)C1CC1 +DB11742,Ebastine,CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +DB11748,Benfotiamine,CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1 +DB11750,Clobetasol,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB11753,Rifamycin,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C2O +DB11757,Istradefylline,[H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC +DB11760,Talazoparib,CN1N=CN=C1[C@@H]1[C@H](NC2=C3C1=NNC(=O)C3=CC(F)=C2)C1=CC=C(F)C=C1 +DB11761,Tenapanor,CN1C[C@@H](C2=CC(=CC=C2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C2=CC(=CC=C2)[C@@H]2CN(C)CC3=C2C=C(Cl)C=C3Cl)C2=C(C1)C(Cl)=CC(Cl)=C2 +DB11768,Zytron,COP(=S)(NC(C)C)OC1=CC=C(Cl)C=C1Cl +DB11791,Capmatinib,CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1 +DB11793,Niraparib,NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)[C@@H]1CCCNC1 +DB11799,Bictegravir,OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O +DB11815,Tilarginine,CNC(=N)NCCC[C@H](N)C(O)=O +DB11817,Baricitinib,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1 +DB11823,Esketamine,CN[C@@]1(CCCCC1=O)C1=CC=CC=C1Cl +DB11827,Ertugliflozin,CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1 +DB11828,Neratinib,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N +DB11835,Indium In-111 pentetreotide,[111In+3].CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(CC2=CC=CC=C2)N=C([O-])CN(CCN(CCC(C(O)=O)C(O)=O)CC([O-])=O)CC([O-])=O)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC2=CNC3=CC=CC=C23)C(O)=NC(CCCCN)C([O-])=NC(C(C)O)C(O)=N1 +DB11842,Angiotensin II,CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O +DB11855,Revefenacin,CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1 +DB11859,Brexanolone,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O +DB11901,Apalutamide,CNC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F +DB11915,Valbenazine,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1 +DB11921,Deflazacort,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O 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pranobex,C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O +DB13157,Sodium lauryl sulfoacetate,[Na+].CCCCCCCCCCCCOC(=O)CS([O-])(=O)=O +DB13158,Clobetasone,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl +DB13163,Terpin hydrate,O.CC(C)(O)[C@H]1CC[C@@](C)(O)CC1 +DB13166,Zofenopril,C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1 +DB13167,Alclofenac,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1 +DB13170,Plecanatide,[H][C@@]12CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O +DB13178,Inositol,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O +DB13179,Troleandomycin,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O +DB13180,Gluconic Acid,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O +DB13209,Bismuth subnitrate,[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O +DB13211,Guanoxan,NC(=N)NCC1COC2=C(O1)C=CC=C2 +DB13213,Butaperazine,CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 +DB13216,Oxolamine,CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1 +DB13218,Mandelic acid,OC(C(O)=O)C1=CC=CC=C1 +DB13219,Medifoxamine,CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1 +DB13221,Apronalide,CC(C)C(CC=C)C(=O)NC(N)=O +DB13222,Tilbroquinol,CC1=C2C=CC=NC2=C(O)C(Br)=C1 +DB13225,Dibenzepin,CN(C)CCN1C2=CC=CC=C2N(C)C2=CC=CC=C2C1=O +DB13228,Flosequinan,CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)=O +DB13231,Calcium lactate,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O +DB13235,Perboric acid,OOB=O +DB13245,Thiram,CN(C)C(=S)SSC(=S)N(C)C +DB13246,Quinupramine,C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12 +DB13247,Pramiracetam,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C +DB13248,Phthalylsulfathiazole,OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +DB13249,Magnesium silicate,[O--].[O--].[O--].[Mg++].[Si+4] +DB13253,Proxibarbal,CC(O)CC1(CC=C)C(=O)NC(=O)NC1=O +DB13256,Clothiapine,CN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=C(Cl)C=C2 +DB13257,Ferrous sulfate anhydrous,[Fe++].[O-]S([O-])(=O)=O +DB13258,Etofamide,CCOCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl +DB13259,Ethyl chloride,CCCl +DB13262,Aceclidine,CC(=O)OC1CN2CCC1CC2 +DB13265,Hexobendine,COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1 +DB13267,Ritiometan,OC(=O)CSC(SCC(O)=O)SCC(O)=O +DB13268,Acetarsol,CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O +DB13269,Dichlorobenzyl alcohol,OCC1=C(Cl)C=C(Cl)C=C1 +DB13270,Dibekacin,[H][C@@]1(N)CC[C@@]([H])(CN)O[C@]1([H])O[C@]1([H])[C@@]([H])(N)C[C@@]([H])(N)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]2([H])O)[C@@]1([H])O +DB13273,Sultopride,CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(=O)(=O)CC +DB13274,Micronomicin,CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 +DB13277,Benziodarone,CCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=CC=CC=C2O1 +DB13278,Bucetin,CCOC1=CC=C(NC(=O)CC(C)O)C=C1 +DB13279,Carbocromen,CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2 +DB13282,Benzododecinium,CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +DB13284,Meticrane,CC1=CC2=C(C=C1S(N)(=O)=O)S(=O)(=O)CCC2 +DB13286,Bumadizone,CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1 +DB13288,Tromantadine,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +DB13292,Pimethixene,CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12 +DB13293,Ipecac, +DB13295,Atracurium, +DB13306,Chlorquinaldol,CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O +DB13322,Hydrotalcite,O.O.O.O.O.O.O.O.O.O.O.O.[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[O-]C([O-])=O +DB13323,Trichloroethylene,ClC=C(Cl)Cl +DB13337,Pheneticillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)OC1=CC=CC=C1)C(O)=O +DB13345,Dihydroergocristine,[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C +DB13346,Bufexamac,CCCCOC1=CC=C(CC(=O)NO)C=C1 +DB13372,Calcium alginate, +DB13381,Sodium feredetate,[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4 +DB13421,Edoxudine,CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O +DB13444,Ioxitalamic acid,CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I +DB13501,Bendazac,OC(=O)COC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12 +DB13503,Tyrothricin, +DB13518,Alginic acid,OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O +DB13520,Metergoline,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@@]1([H])C[C@@H](CNC(=O)OCC1=CC=CC=C1)CN2C +DB13532,Cyclopenthiazide,NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl +DB13583,Mephenesin,CC1=CC=CC=C1OCC(O)CO +DB13595,Almasilate,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-] +DB13615,Mifamurtide,O.[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC +DB13620,Potassium gluconate,[K+].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O +DB13624,Methoxyphenamine,CNC(C)CC1=CC=CC=C1OC +DB13628,Ethyl hydroxybenzoate,CCOC(=O)C1=CC=C(O)C=C1 +DB13657,Benorilate,CC(=O)NC1=CC=C(OC(=O)C2=CC=CC=C2OC(C)=O)C=C1 +DB13680,Naftazone,NC(=O)N\N=C1/C=CC2=CC=CC=C2C1=O +DB13682,Cefpirome,[H][C@]12SCC(C[N+]3=C4CCCC4=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O +DB13707,Sodium tartrate,[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O +DB13711,Tritoqualine,CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12 +DB13720,Diphemanil,C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1 +DB13743,Sodium aurotiosulfate,O.O.[Na+].[Na+].[Na+].[Au+].[O-]S([S-])(=O)=O.[O-]S([S-])(=O)=O +DB13746,Bioallethrin,CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C +DB13747,Trolamine,OCCN(CCO)CCO +DB13749,Magnesium gluconate,O.O.[Mg++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O +DB13751,Glycyrrhizic acid,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O +DB13766,Lidoflazine,CC1=CC=CC(C)=C1NC(=O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 +DB13781,Xamoterol,OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1 +DB13783,Acemetacin,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O +DB13800,Calcium levulinate,[Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O +DB13801,Muzolimine,CC(N1N=C(N)CC1=O)C1=CC(Cl)=C(Cl)C=C1 +DB13813,Iodoform,[H]C(I)(I)I +DB13838,Noxytiolin,CNC(=S)NCO +DB13848,Fluorodopa (18F),N[C@@H](CC1=CC(O)=C(O)C=C1[18F])C(O)=O +DB13851,Artemotil,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OCC)[C@@H]2C)O4 +DB13853,Anethole trithione,COC1=CC=C(C=C1)C1=CC(=S)SS1 +DB13854,Gamolenic acid,CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +DB13858,Dimazole,CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C +DB13867,Fluticasone,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF +DB13872,Lormetazepam,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl +DB13873,Fenofibric acid,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O +DB13874,Enasidenib,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F +DB13878,Pibrentasvir,CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC2=C(N1)C=C(F)C(=C2)[C@H]1CC[C@@H](N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C=C1F +DB13879,Glecaprevir,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=C(C=CC=C3)N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 +DB13882,Methyl nicotinate,COC(=O)C1=CN=CC=C1 +DB13885,Ferric subsulfate, +DB13908,Amylmetacresol,CCCCCC1=CC=C(C)C=C1O +DB13909,Bismuth subgallate,O[Bi]1OC2=CC(=CC(O)=C2O1)C(O)=O +DB13910,Valproate bismuth,[Bi+3].CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O +DB13911,Phloxine B,[Na+].[Na+].[O-]C(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C1C=C(Br)C([O-])=C2Br +DB13925,Dotatate gallium Ga-68,[Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O +DB13928,Semaglutide,CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O +DB13931,Netarsudil,CC1=CC(C)=C(C=C1)C(=O)OCC1=CC=C(C=C1)[C@@H](CN)C(=O)NC1=CC=C2C=NC=CC2=C1 +DB13943,Testosterone cypionate,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +DB13944,Testosterone enanthate,[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB13946,Testosterone undecanoate,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +DB13947,Testosterone enantate benzilic acid hydrazone,[H]N(N=C1CC[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CCCCCC)[C@@]4(C)CC[C@]23[H])=C1)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +DB13949,Ferric cation,[Fe+3] +DB13952,Estradiol acetate,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(C)=O)C=C3CC[C@@]21[H] +DB13953,Estradiol benzoate,[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C +DB13954,Estradiol cypionate,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1 +DB13955,Estradiol dienanthate,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OC(=O)CCCCCC)=CC=C4[C@H]3CC[C@]12C +DB13956,Estradiol valerate,[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +DB13959,Medium-chain triglycerides, +DB13960,Bronopol,OCC(Br)(CO)[N+]([O-])=O +DB13962,Calcium saccharate,[Ca++].[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O +DB13966,Isopropyl myristate,CCCCCCCCCCCCCC(=O)OC(C)C +DB13967,Patent Blue,CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C(O)=C1)S(O)(=O)=O)S(O)(=O)=O +DB13970,Dioctyldimonium,CCCCCCCC[N+](C)(C)CCCCCCCC +DB13971,Vanadium,[V] +DB13972,Racemethionine,CSCCC(N)C(O)=O +DB13977,Potassium carbonate,[K+].[K+].[O-]C([O-])=O +DB13980,Copper Cu-64, +DB13982,Lutetium Lu-177,[177Lu] +DB13985,Lutetium Lu 177 dotatate,[177Lu+3].[H][C@](C)(O)[C@]([H])(N=C(O)[C@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(CC2=CC=CC=C2)N=C([O-])CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC([O-])=O)CC2)C(O)=N[C@@]([H])(CC2=CC=C([O-])C=C2)C(O)=N[C@]([H])(CC2=CNC3=CC=CC=C23)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C(O)=N1)[C@@]([H])(C)O)C(O)=O +DB13987,Strontium chloride,[Cl-].[Cl-].[Sr++] +DB13995,Ferric pyrophosphate citrate,[Fe+3].[Fe+3].[Fe+3].[Fe+3].OP(O)(=O)OP(O)(O)=O.OP(O)(=O)OP(O)(O)=O.OP([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB13996,Magnesium acetate,[Mg++].CC([O-])=O.CC([O-])=O +DB13997,Baloxavir marboxil,[H][C@@]12COCCN1C(=O)C1=C(OCOC(=O)OC)C(=O)C=CN1N2[C@H]1C2=CC=C(F)C(F)=C2CSC2=CC=CC=C12 +DB14001,alpha-Tocopherol succinate,[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1 +DB14002,D-alpha-Tocopherol acetate,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1 +DB14003,alpha-Tocopherol acetate, +DB14005,Dimethicone 410, +DB14006,Choline salicylate,C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O +DB14007,Pentetic acid,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O +DB14015,Sodium bisulfite,[Na+].OS([O-])=O +DB14018,Bromotheophylline,CN1C2=C(NC(Br)=N2)C(=O)N(C)C1=O +DB14019,Fosnetupitant,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1 +DB14020,Benzoin,OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 +DB14033,Acetyl sulfisoxazole,CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1 +DB14046,Dichlorobenzene, +DB14048,Sodium zirconium cyclosilicate,[Na+].[Na+].[Zr].[O-][Si]1([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O1 +DB14075,Imidurea,OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O +DB14078,Medronic acid,OP(O)(=O)CP(O)(O)=O +DB14082,Betiatide,OC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)C1=CC=CC=C1 +DB14083,Bisphenol A diglycidyl ether,CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1 +DB14084,Butylparaben,CCCCOC(=O)C1=CC=C(O)C=C1 +DB14086,Cianidanol,O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1 +DB14089,Dimercaptosuccinic acid,OC(=O)C(S)C(S)C(O)=O +DB14096,"1,2-icosapentoyl-sn-glycero-3-phosphoserine",[H]C(N)(COP(O)(=O)OCC([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O +DB14099,"1,2-Distearoyllecithin",CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC +DB14101,Soy isoflavones, +DB14104,Linoleic acid,CCCCC\C=C/C\C=C/CCCCCCCC(O)=O +DB14105,"Sodium 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol)",[Na+].[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC +DB14106,Tetrakis(2-methoxyisobutylisocyanide)copper(I) tetrafluoroborate,[Cu+].F[B-](F)(F)F.COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-] +DB14109,alpha-Arbutin,OC[C@H]1O[C@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O +DB14110,Butylene glycol,CC(O)CCO +DB14116,Silodrate,O.[O--].[O--].[Mg++].[Mg++].[Al+3].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O +DB14120,Phenylethyl resorcinol,CC(C1=CC=CC=C1)C1=CC=C(O)C=C1O +DB14123,Racementhol, +DB14139,Hydroxyethyl ethylcellulose, +DB14141,p-Phenylenediamine,NC1=CC=C(N)C=C1 +DB14143,Distearyldimonium,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC +DB14150,Chloric acid,[H]O[Cl](=O)=O +DB14151,Phosphorus,[P] +DB14156,Synthetic camphor,CC1(C)C2CCC1(C)C(=O)C2 +DB14158,Microcrystalline cellulose, +DB14159,Oxidronic acid,OC(P(O)(O)=O)P(O)(O)=O +DB14173,Diazolidinylurea,OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O +DB14174,Dipentamethylenethiuram disulfide,S=C(SSC(=S)N1CCCCC1)N1CCCCC1 +DB14175,alpha-Amyl cinnamaldehyde,CCCCC\C(C=O)=C\C1=CC=CC=C1 +DB14176,Benzylparaben,OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1 +DB14177,Propylparaben,CCCOC(=O)C1=CC=C(O)C=C1 +DB14178,Tetramethylthiuram monosulfide,CN(C)C(=S)SC(=S)N(C)C +DB14180,Nickel sulfate,[Ni++].[O-]S([O-])(=O)=O +DB14181,Lanolin alcohols, +DB14182,Dichromate,[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O +DB14183,Geraniol,CC(C)=CCC\C(C)=C\CO +DB14184,Cinnamaldehyde,O=C\C=C\C1=CC=CC=C1 +DB14185,Aripiprazole lauroxil,CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12 +DB14186,Cinnamyl alcohol,OC\C=C\C1=CC=CC=C1 +DB14187,Hydroxycitronellal,[H]C(=O)CC(C)CCCC(C)(C)O +DB14188,Isoeugenol,COC1=CC(C=CC)=CC=C1O +DB14189,Ethylenediamine,NCCN +DB14190,P-Tert-Butylphenol-Formaldehyde Resin (Low Molecular Weight), +DB14191,Diphenylguanidine,N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 +DB14192,"N,N'-diphenyl-1,4-phenylenediamine", +DB14193,Ditiocarb Zinc,CCN(CC)C1=S[Zn++]2([SH-]1)[SH-]C(=S2)N(CC)CC +DB14194,Zinc Dibutyldithiocarbamate,CCCCN(CCCC)C1=S[Zn++]2([SH-]1)[SH-]C(=S2)N(CCCC)CCCC +DB14195,4-(Isopropylamino)diphenylamine,CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1 +DB14196,"N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine",C1CCC(CC1)NC1=CC=C(NC2=CC=CC=C2)C=C1 +DB14197,Methylchloroisothiazolinone,CN1SC(Cl)=CC1=O +DB14198,Quaternium-15,[ClH-].Cl\C=C\C[N+]12CN3CN(CN(C3)C1)C2 +DB14199,Bromothalonil,BrCC(Br)(CCC#N)C#N +DB14200,Thiohexam,C1CCC(CC1)NSC1=NC2=CC=CC=C2S1 +DB14201,"2,2'-Dibenzothiazyl disulfide",S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1 +DB14202,Morpholinylmercaptobenzothiazole,C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +DB14203,Disperse Blue 106,CCN(CCO)C1=CC=C(\N=N\C2=NC=C(S2)N(=O)=O)C(C)=C1 +DB14206,Cobalt chloride,[Cl-].[Cl-].[Co++] +DB14212,Methylparaben,COC(=O)C1=CC=C(O)C=C1 +DB14231,Quinoline Yellow WS, +DB14476,DL-alpha-Tocopherol,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 +DB14477,DL-alpha tocopheryl acetate, +DB14478,Povidone K30, +DB14481,Calcium phosphate dihydrate,O.O.[Ca++].OP([O-])([O-])=O +DB14482,Sodium ascorbate,[Na+].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO +DB14483,Calcium ascorbate,[Ca++].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] +DB14484,Magnesium ascorbate,[Mg++].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO.[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO +DB14485,Zinc ascorbate,[Zn++].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO.[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO +DB14486,Niacinamide ascorbate,NC(=O)C1=CN=CC=C1.[H]C(O)(CO)[C@@]1([H])OC(=O)C(O)=C1O +DB14487,Zinc acetate,[Zn++].CC([O-])=O.CC([O-])=O +DB14488,Ferrous gluconate,[Fe++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O +DB14489,Ferrous succinate,[Fe++].[O-]C(=O)CCC([O-])=O +DB14490,Ferrous ascorbate,[Fe++].[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O.[H][C@](O)(CO)[C@@]1([H])OC(=O)C([O-])=C1[O-] +DB14491,Ferrous fumarate,[Fe++].[H]\C(=C(\[H])C([O-])=O)C([O-])=O +DB14496,Sodium molybdate,[Na+].[Na+].[O-][Mo]([O-])(=O)=O +DB14498,Potassium acetate,[K+].CC([O-])=O +DB14499,Potassium sulfate,[K+].[K+].[O-]S([O-])(=O)=O +DB14500,Potassium,[KH] +DB14501,Ferrous glycine sulfate,[Fe++].NCC([O-])=O.NCC([O-])=O.OS(O)(=O)=O +DB14502,"Sodium phosphate, dibasic",[Na+].[Na+].OP([O-])([O-])=O +DB14503,"Sodium phosphate, monobasic, unspecified form", +DB14504,"Sodium phosphate, dibasic, unspecified form", +DB14505,Sodium borate,[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2 +DB14506,Lithium hydroxide,[Li+].[OH-] +DB14507,Lithium citrate,[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O +DB14509,Lithium carbonate,[Li+].[Li+].[O-]C([O-])=O +DB14512,Mometasone furoate,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl +DB14513,Magnesium,[MgH2] +DB14517,Aluminium phosphate,[Al+3].[O-]P([O-])([O-])=O +DB14518,Aluminum acetate,[Al+3].CC([O-])=O.CC([O-])=O.CC([O-])=O +DB14520,Tetraferric tricitrate decahydrate,O.O.O.O.O.O.O.O.O.O.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O +DB14527,Chromic nitrate,[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O +DB14528,Chromium gluconate,[Cr+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O +DB14529,Chromium nicotinate,[Cr+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1 +DB14530,Chromous sulfate,[Cr++].[O-]S([O-])(=O)=O +DB14533,Zinc chloride,[Cl-].[Cl-].[Zn++] +DB14539,Hydrocortisone acetate,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14540,Hydrocortisone butyrate,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14541,Hydrocortisone cypionate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC3CCCC3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14542,Hydrocortisone phosphate,[H][C@@]12CC[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14543,Hydrocortisone probutate,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14544,Hydrocortisone valerate,[H][C@@]12CC[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14545,Hydrocortisone succinate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +DB14548,"Zinc sulfate, unspecified form", +DB14550,Gallium chloride Ga-67,[Cl-].[Cl-].[Cl-].[67Ga+3] +DB14554,Dotatate,C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O +DB14555,Ursadiol,[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C +DB14567,Brown iron oxide, +DB14568,Ivosidenib,[H][C@@](N(C(=O)[C@]1([H])CCC(=O)N1C1=NC=CC(=C1)C#N)C1=CC(F)=CN=C1)(C(=O)NC1CC(F)(F)C1)C1=C(Cl)C=CC=C1 +DB14569,Tedizolid,CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1C[C@H](CO)OC1=O +DB14574,Cobalt,[Co] +DB14575,Eslicarbazepine,NC(=O)N1C2=C(C[C@H](O)C3=C1C=CC=C3)C=CC=C2 +DB14583,Segesterone acetate,[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +DB14586,Citrus bioflavonoids, +DB00873,Loteprednol,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14598,Edetate calcium disodium anhydrous,[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O +DB14600,Edetate disodium anhydrous,[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O +DB14627,Oxyphenisatin acetate,CC(=O)OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(OC(C)=O)C=C1 +DB14631,Prednisolone phosphate,[H][C@@]12CC[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14632,Prednisolone tebutate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14638,Diloxanide furoate,CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 +DB14642,Lypressin,[H]N([H])C(=O)C[C@]1([H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)NC([H])(CCCCN)C(=O)NCC(N)=O +DB14643,Methylprednisolone aceponate,[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +DB14644,Methylprednisolone hemisuccinate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +DB14646,Prednisone acetate,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14649,Dexamethasone acetate,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14650,Menadiol diphosphate,CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1 +DB14655,Drostanolone propionate,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C +DB14656,Chlorphenesin carbamate,NC(=O)OCC(O)COC1=CC=C(Cl)C=C1 +DB14657,Paramethasone acetate,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +DB14658,Chloramphenicol palmitate,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O +DB14669,Betamethasone phosphate,[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14674,Estramustine phosphate,[H][C@@]12CC[C@H](OP(O)(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3 +DB14677,Gestonorone caproate,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +DB14684,Calcium polycarbophil, +DB14695,Ferric oxyhydroxide,[OH-].[O--].[Fe+3] +DB14702,Sodium metavanadate,[Na+].[O-][V](=O)=O +DB14703,Dexamethasone metasulfobenzoate,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=CC(=C3)S(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB14723,Larotrectinib,O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1 +DB14725,Cefamandole nafate,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](OC=O)C1=CC=CC=C1)C(O)=O +DB00781,Polymyxin B,[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)[C@@H](C)O)[C@@H](C)O +DB14752,Racephedrine, +DB14753,Hydroxystilbamidine,NC(=N)C1=CC=C(\C=C\C2=C(O)C=C(C=C2)C(N)=N)C=C1 +DB14754,Solriamfetol,N[C@@H](COC(N)=O)CC1=CC=CC=C1 +DB14763,Cycloguanil,CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1 +DB14783,Diroximel fumarate,COC(=O)\C=C\C(=O)OCCN1C(=O)CCC1=O +DB14879,Cefiderocol,[H][C@]12SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O +DB14975,Voxelotor,CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1 +DB15035,Zanubrutinib,NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 +DB15091,Upadacitinib,CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F +DB15328,Ubrogepant,C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1 +DB15444,Elexacaftor,C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1 +DB15465,Benzhydrocodone,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC=C2OC(=O)C1=CC=CC=C1 +DB15467,Cinoxate,CCOCCOC(=O)\C=C\C1=CC=C(OC)C=C1 +DB15477,Alloin,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O +DB15479,Zirconium chloride hydroxide,O[Zr]Cl +DB15480,Resorcinol monoacetate,CC(=O)OC1=CC(O)=CC=C1 +DB15494,Edotreotide gallium Ga-68,[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 +DB15534,Colchiceine,COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C23)=C1 +DB15566,Prednisolone acetate,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +DB15576,Ethyl salicylate,CCOC(=O)C1=CC=CC=C1O +DB15594,Brilliant blue G,[Na+].CCOC1=CC=C(NC2=CC=C(C=C2)C(=C2\C=C/C(/C=C2C)=[N+](/CC)CC2=CC(=CC=C2)S([O-])(=O)=O)\C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S([O-])(=O)=O)C=C1 +DB15598,Ferric maltol,[Fe+3].CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1 diff --git a/data/dtba_prediction/drugbank_prediction.csv b/data/dtba_prediction/drugbank_prediction.csv new file mode 100644 index 0000000..d03da2a --- /dev/null +++ b/data/dtba_prediction/drugbank_prediction.csv @@ -0,0 +1,2446 @@ +,DrugBank ID,Name,SMILES,molwt,pv_1,pv_2,pv_3,pv_4,pv_5,pv_6,pv_7,pv_8,pv_9,pv_10,pv_11,pv_12,pv_13,pv_14,pv_15,pv_16,pv_17,pv_18,pv_19,pv_20,pv_21,pv_22,pv_23,pv_24,pv_25,pv_26,pv_27,pv_28,pv_29,pv_30,pv_31,pv_32,pv_33,pv_34,pv_35,pv_36,pv_37,pv_38,pv_39,pv_40,pv_41,pv_42,pv_43,pv_44,pv_45,pv_46,pv_47,pv_48,pv_49,pv_50,pv_51,pv_52,pv_53,pv_54,pv_55,pv_56,pv_57,pv_58,pv_59,pv_60,pv_61,pv_62,pv_63,pv_64,pv_65,pv_66,pv_67,pv_68,pv_69,pv_70,pv_71,pv_72,pv_73,pv_74,pv_75,pv_76,pv_77,pv_78,pv_79,pv_80,pv_81,pv_82,pv_83,pv_84,pv_85,pv_86,pv_87,pv_88,pv_89,pv_90,pv_91,pv_92,pv_93,pv_94,pv_95,pv_96,pv_97,pv_98,pv_99,pv_100,sv_1,sv_2,sv_3,sv_4,sv_5,sv_6,sv_7,sv_8,sv_9,sv_10,sv_11,sv_12,sv_13,sv_14,sv_15,sv_16,sv_17,sv_18,sv_19,sv_20,sv_21,sv_22,sv_23,sv_24,sv_25,sv_26,sv_27,sv_28,sv_29,sv_30,sv_31,sv_32,sv_33,sv_34,sv_35,sv_36,sv_37,sv_38,sv_39,sv_40,sv_41,sv_42,sv_43,sv_44,sv_45,sv_46,sv_47,sv_48,sv_49,sv_50,sv_51,sv_52,sv_53,sv_54,sv_55,sv_56,sv_57,sv_58,sv_59,sv_60,sv_61,sv_62,sv_63,sv_64,sv_65,sv_66,sv_67,sv_68,sv_69,sv_70,sv_71,sv_72,sv_73,sv_74,sv_75,sv_76,sv_77,sv_78,sv_79,sv_80,sv_81,sv_82,sv_83,sv_84,sv_85,sv_86,sv_87,sv_88,sv_89,sv_90,sv_91,sv_92,sv_93,sv_94,sv_95,sv_96,sv_97,sv_98,sv_99,sv_100,dc_1,dc_2,dc_3,dc_4,dc_5,dc_6,dc_7,dc_8,dc_9,dc_14,dc_15,dc_16,dc_17,dc_18,dc_19,dc_20,dc_21,dc_22,dc_23,dc_24,dc_25,dc_26,dc_27,dc_28,dc_30,dc_31,dc_32,dc_33,dc_34,dc_35,dc_36,dc_37,dc_38,dc_39,dc_40,dc_41,dc_42,dc_43,dc_44,dc_45,dc_46,dc_47,dc_48,dc_49,dc_50,dc_51,dc_52,dc_53,dc_54,dc_55,dc_56,dc_57,dc_58,dc_59,dc_60,dc_61,dc_62,dc_63,dc_64,dc_65,dc_66,dc_67,dc_68,dc_69,dc_70,dc_71,dc_72,dc_73,dc_74,dc_75,dc_76,dc_77,dc_78,dc_79,dc_80,dc_81,dc_82,dc_83,dc_84,dc_85,dc_86,dc_87,dc_88,dc_89,dc_90,dc_91,dc_92,dc_93,dc_94,dc_95,dc_96,dc_97,dc_98,dc_99,dc_100,dc_101,dc_102,dc_103,dc_104,dc_105,dc_106,dc_107,dc_108,dc_109,dc_110,dc_111,prediction 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9998,34.03959999999999,-3.2661366 +22,DB00131,Adenosine phosphate,NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1,347.224,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,3.0988545417785645,3.105393171310425,-17.35672378540039,-4.73225736618042,7.410773754119873,23.109233856201172,-4.6222710609436035,-21.111845016479492,-14.002096176147461,-30.793598175048828,18.024139404296875,11.012990951538086,-7.778409004211426,9.035505294799805,0.3710167706012726,-0.563782811164856,9.051460266113281,11.196763038635254,20.869949340820312,27.85700798034668,3.9389138221740723,24.88677406311035,16.34429359436035,-5.04254150390625,3.8553788661956787,-2.085540771484375,-17.123979568481445,-7.79237174987793,-11.827692985534668,-21.33073616027832,16.245141983032227,-30.776933670043945,1.5333654880523682,-5.9803924560546875,8.89646053314209,-16.31188201904297,-6.71555757522583,-11.468756675720215,-8.025385856628418,-17.255558013916016,1.763819694519043,11.236189842224121,-5.619462490081787,5.296760559082031,-14.8342866897583,6.810672760009766,16.64031982421875,9.560400009155273,-7.110647678375244,1.3138574361801147,-18.46320152282715,-3.8816423416137695,15.376620292663574,6.499120712280273,16.40225601196289,-9.518610954284668,-5.620866298675537,43.42634963989258,-16.30343246459961,20.29776382446289,-7.129288673400879,-1.1460189819335938,14.560492515563965,19.63241958618164,35.74020767211914,-24.411663055419922,12.575084686279297,-3.883598566055298,15.794748306274414,14.639538764953613,-6.548264026641846,1.007900357246399,7.474685192108154,24.671630859375,-7.484739303588867,-1.8552653789520264,-13.262449264526367,11.465103149414062,12.245753288269043,-36.40233612060547,10.900116920471191,0.09467227756977081,-27.51462745666504,15.083724021911621,22.726945877075195,13.11278247833252,-8.383295059204102,8.890121459960938,-27.348255157470703,-10.44917106628418,1.447990894317627,-28.67388916015625,16.40919303894043,32.29465103149414,-5.366604328155518,-46.65412902832031,12.270157814025879,11.96471881866455,-15.969420433044434,15.294422149658203,10.72513510873179,-4.718945679090431,10.72513510873179,0.14182226975832712,347.224,333.112,347.063084418,126.0,0.0,1.8511475274909779,763.1378284373786,16.77565640300939,11.498225896405142,12.392653087405057,10.776675564742527,6.423970871344677,7.954267614684897,4.9155882441756695,6.154941035364979,3.40541495042715,3.8908355119419316,2.323489450846335,2.664605204652092,-1.6600000000000004,16.2067005901362,5.760949153548598,3.052763103574016,128.30354975942075,30.470408426148595,30.155919955625713,17.692941169337626,0.0,0.0,7.822697123132171,9.090846809503173,19.516983847772952,0.0,0.0,0.0,0.0,0.0,12.934202039277459,33.825536395629555,24.804437839351188,0.0,19.51903521063298,0.0,24.539800333979777,12.340549441675103,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,7.822697123132171,64.43769433357716,13.825658400443196,0.0,6.22790117073487,12.654640149529083,0.0,11.16387793838399,0.0,186.07,38.969379421624865,14.77810307461274,0.0,11.465039998602755,5.516700717616262,0.0,17.22173979732044,0.0,0.0,19.47568272455344,20.257353636467187,21.802568315039004,0.0,29.188479866983354,20.06106717687075,6.248276526466538,0.141822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+333,DB00462,Methscopolamine bromide,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,398.29700000000014,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-15.012487411499023,3.338352680206299,6.403822422027588,-11.526052474975586,1.5245369672775269,2.671107769012451,8.273722648620605,-19.69113540649414,-9.646222114562988,4.6087751388549805,5.666295051574707,9.012896537780762,-12.240043640136719,11.505464553833008,-24.390289306640625,-19.477052688598633,-0.8439460396766663,-5.064742088317871,12.57960319519043,9.293903350830078,-2.494445323944092,23.221237182617188,-9.457331657409668,5.828598976135254,-23.075389862060547,0.9109203815460205,-3.7829418182373047,-14.273280143737793,-27.38489532470703,5.38169002532959,-9.066009521484375,-6.466729164123535,17.817073822021484,4.552750587463379,4.044771671295166,1.2420859336853027,-6.971787929534912,-7.359359264373779,-18.1302547454834,-23.94019317626953,19.824247360229492,18.787330627441406,0.03311428427696228,-5.837168216705322,-28.025306701660156,-0.6040785908699036,24.0166015625,18.44952964782715,5.97775411605835,-12.737630844116211,-11.656813621520996,3.2617223262786865,11.167464256286621,-9.977407455444336,5.84769868850708,-16.970691680908203,-0.30078309774398804,37.379119873046875,-25.18973159790039,2.5977723598480225,2.5556697845458984,7.202335357666016,-14.737174987792969,2.194730281829834,21.219858169555664,-18.256315231323242,-7.8618364334106445,3.433943748474121,7.980561256408691,23.558591842651367,-13.225154876708984,11.85741901397705,-13.89599609375,9.75205135345459,-21.106430053710938,-9.085290908813477,-5.975996494293213,-4.285313606262207,-9.823906898498535,-14.605572700500488,0.03583449125289917,-25.023597717285156,-24.78404426574707,9.655435562133789,11.31044864654541,15.657840728759766,4.275766849517822,19.812803268432617,-10.629461288452148,-20.13241958618164,-0.5157579779624939,7.831533908843994,20.777639389038086,-0.05458150804042816,9.11605453491211,-21.270540237426758,13.392534255981445,15.27377700805664,0.7968689203262329,15.04922103881836,12.512210175736962,-0.5934592309145885,12.512210175736962,0.0,398.29700000000014,374.1050000000002,397.08887034799994,132.0,0.0,1.689998373539103e-06,588.2961406739558,16.189869965382485,13.969309840046263,15.555306379160967,11.01920518133496,8.371683132193386,8.371683132193386,7.505232998114297,7.505232998114297,5.990081962803483,5.990081962803483,4.549181358817226,4.549181358817226,-0.9500000000000001,17.859638208612715,6.407235954429875,2.7923265613540993,152.45856861216828,36.04473501226171,36.31348686770222,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,30.33183534230805,5.563451491696996,12.841643245852019,20.702225929867296,40.83927219633353,5.969305287951849,0.0,0.0,0.0,49.155130113554236,20.702225929867296,35.89528683400505,0.0,0.0,16.981450852126283,0.0,0.0,0.0,66.6566702918953,14.268263091671919,0.0,24.323000783710405,30.33183534230805,0.0,0.0,0.0,59.06,5.917906046161393,9.901064578912528,0.0,35.66160449233935,24.291614433792525,22.888125595243636,0.0,0.0,30.33183534230805,14.09534396535438,9.473725907600098,12.505599717325458,0.0,12.512210175736962,9.603958385823466,0.8065491150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+334,DB00464,Sodium tetradecyl 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+586,DB00732,Atracurium 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+796,DB00957,Norgestimate,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,369.5050000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-14.487783432006836,7.215024948120117,-9.896553039550781,4.770628929138184,9.50359058380127,4.794939041137695,13.139388084411621,-12.31314468383789,-2.431828737258911,12.032610893249512,27.048503875732422,8.312820434570312,-28.772125244140625,36.628414154052734,-0.46353524923324585,-18.837339401245117,8.889703750610352,-1.123062252998352,31.322139739990234,5.034911632537842,7.307461738586426,18.346017837524414,-6.395636558532715,17.631555557250977,-0.6622605323791504,8.024770736694336,-14.45615005493164,-11.491425514221191,-40.58601760864258,-20.827123641967773,-17.353572845458984,-7.767000198364258,8.802937507629395,10.842447280883789,11.58421516418457,-10.321831703186035,-44.303619384765625,-16.83761978149414,-12.27579116821289,-24.21148681640625,16.69786834716797,18.26482582092285,-3.921231269836426,-9.1087064743042,-31.831573486328125,19.537874221801758,40.369808197021484,23.04742431640625,-7.133974552154541,-6.235484600067139,-1.0142115354537964,11.669647216796875,-8.001870155334473,22.186996459960938,12.40516185760498,1.2554945945739746,-28.308475494384766,17.45180892944336,-11.27303409576416,25.638002395629883,3.6485345363616943,-17.327760696411133,3.9178547859191895,23.810577392578125,30.30226707458496,-13.421183586120605,11.368749618530273,-10.625059127807617,5.171183109283447,28.352312088012695,-18.366622924804688,-1.4061830043792725,7.455545425415039,13.732451438903809,-7.915984630584717,-18.184364318847656,-4.099394798278809,-26.531679153442383,11.121391296386719,-17.10675811767578,9.000041961669922,-18.814960479736328,-52.98688507080078,5.7587809562683105,34.29123306274414,34.26954650878906,-10.540287017822266,31.195236206054688,-1.830339789390564,9.690389633178711,7.638093948364258,-15.312789916992188,24.13730239868164,8.353830337524414,-2.3731558322906494,-33.608089447021484,21.909074783325195,27.919076919555664,-19.239805221557617,25.61350440979004,11.869415983356244,-0.719626043816159,11.869415983356244,0.06727351820357796,369.5050000000001,338.25700000000006,369.230393852,146.0,0.0,1.6598128746257474,732.3957175505843,19.2338400397525,16.538986417744326,16.538986417744326,12.998279207472043,10.587221802428207,10.587221802428207,9.080674907332158,9.080674907332158,8.44539047588415,8.44539047588415,7.4549042332640125,7.4549042332640125,-1.7599999999999998,18.596242325995714,6.689206857875341,2.5746852499075747,161.9729373571978,9.94411597857734,0.0,5.601050810983688,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,6.423349895620259,23.572988775366074,87.53503889781355,12.338727669087405,5.711685002770702,14.738653162649161,11.680990290722551,0.0,0.0,34.24232738079289,77.23591981669904,0.0,11.64912463690315,0.0,12.343784214475903,0.0,0.0,0.0,0.0,22.489294126483532,9.53140013787187,41.43039886851825,71.63486900571536,16.80483736365369,0.0,0.0,0.0,58.89,5.601050810983688,4.794537184071822,0.0,11.384295757348628,23.671624184645573,57.078257986178784,18.9176633526859,0.0,0.0,24.07590435213069,16.3674658741976,5.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+984,DB01160,Dinoprost tromethamine,NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,475.6230000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,18.118730545043945,-0.3600214719772339,-8.480927467346191,20.52107810974121,17.24791717529297,17.23851776123047,-14.855500221252441,15.85616683959961,-6.545465469360352,-16.636669158935547,32.77465057373047,-1.6596848964691162,-26.569782257080078,20.506969451904297,-24.594694137573242,-8.283486366271973,16.35927391052246,2.3214032649993896,4.368790626525879,28.150508880615234,-20.014413833618164,13.099746704101562,-9.746256828308105,24.092857360839844,-9.290496826171875,-8.006890296936035,3.1277201175689697,1.9723827838897705,-29.143564224243164,8.091734886169434,-16.192752838134766,5.334545612335205,2.429380416870117,-14.703434944152832,19.719165802001953,-24.51460838317871,-16.949113845825195,-25.094493865966797,-1.9867841005325317,15.829297065734863,-2.9341084957122803,21.22707176208496,4.073882579803467,-4.3444366455078125,-11.829270362854004,-5.42543888092041,31.8801326751709,6.089010238647461,-1.800304889678955,-1.2071384191513062,1.989527702331543,-15.54819393157959,0.8142235279083252,3.4106974601745605,19.75721549987793,-7.764163494110107,-20.006071090698242,44.288230895996094,-33.27778244018555,-1.1378569602966309,12.781266212463379,-15.381888389587402,20.200458526611328,9.184929847717285,40.57839584350586,14.597541809082031,-7.003596782684326,-6.7149271965026855,10.70216178894043,11.645574569702148,-16.228076934814453,10.778485298156738,-28.931255340576172,25.690208435058594,-11.807306289672852,15.141047477722168,-22.807172775268555,14.8652925491333,-4.187071323394775,-14.240686416625977,23.10613441467285,-11.306517601013184,-29.718103408813477,0.9396423697471619,41.24638366699219,35.615013122558594,26.963062286376953,37.59312438964844,-7.2446136474609375,-15.768779754638672,-24.253982543945312,-16.124298095703125,29.30206298828125,21.32487678527832,-15.3341703414917,-21.817123413085938,14.973189353942871,57.543601989746094,15.561680793762207,40.80638122558594,10.460090784121137,-1.208333333333333,10.460090784121137,0.064985591458806,475.6230000000003,430.26300000000026,475.31451739999994,194.0,0.0,1.0895998326505295e-06,556.4028081383215,25.27781011412251,19.797527525098396,19.797527525098396,15.633576675721185,11.843829464544875,11.843829464544875,8.889420103857868,8.889420103857868,5.855850537656937,5.855850537656937,3.5550097418365447,3.5550097418365447,-1.33,31.67,18.055126038130123,13.845985617628195,196.8147626570116,41.47935924104712,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,50.49028249580417,31.60119253786543,18.75954929201341,43.671470309167006,40.540228947956756,5.969305287951849,0.0,0.0,17.56947956948497,88.56195622165298,19.820645893538753,24.304080427335524,0.0,0.0,5.733667477162185,0.0,0.0,0.0,85.38646736100381,4.794537184071822,11.835812092322787,64.71113180602472,24.304080427335524,0.0,0.0,0.0,184.7,49.640775597118854,20.11411936859394,0.0,18.256633715248796,25.683286491704038,25.683286491704038,0.0,6.076020106833881,18.228060320501644,6.923737199690624,26.15977705652501,0.0,0.0,10.460090784121137,63.972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+1135,DB01373,Calcium,[Ca],40.078,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0034149624407291412,-0.0010309662902727723,-0.0028540771454572678,0.00227101007476449,-0.0043183583766222,0.0025548702105879784,-0.0012020536232739687,0.0048634386621415615,0.004087039269506931,0.0041214469820261,0.004634908400475979,-0.0016611474566161633,0.004747278522700071,0.00402684323489666,-0.0002925964945461601,-0.0027415771037340164,0.0016636908985674381,0.004787076730281115,-0.00498557323589921,0.0049114832654595375,0.00338701787404716,-0.002511110855266452,-0.001641601207666099,0.004130211658775806,-0.003290962427854538,-0.002372080460190773,0.0034965621307492256,-0.0045520104467868805,0.0030788732692599297,-0.003939980175346136,-0.001584729878231883,-0.0038059416692703962,0.004296573810279369,0.0033842360135167837,-0.004603983368724585,0.002855876926332712,-0.004053542856127024,0.0007147714495658875,-0.0012085625203326344,-0.001981994602829218,-0.0039903768338263035,-0.004100123420357704,0.00020774963195435703,0.00021433939400594682,0.0033696372993290424,0.000790883437730372,-0.0019508292898535728,0.0041612605564296246,-0.004824920557439327,0.0011194255203008652,0.0044947220012545586,-0.003300759941339493,-0.00029050084413029253,-0.004880373366177082,0.0037359893321990967,0.0025777381379157305,-0.004437294788658619,-0.004631534218788147,-0.0027725044637918472,0.002216482302173972,-0.003972124308347702,0.003036946291103959,0.0013526261318475008,0.004184328950941563,-0.003819444915279746,0.0023073027841746807,0.004214264918118715,-0.004181813448667526,-0.001573663204908371,0.0013582163956016302,0.0005673698615282774,-0.0010416044387966394,0.00010970830771839246,0.0018808715976774693,0.0010529988212510943,0.000920186226721853,-0.004367602523416281,0.004718136973679066,-2.6393365260446444e-05,0.003871095133945346,0.0018719685031101108,-0.0033337753266096115,0.0014119616243988276,-0.0035265712067484856,-0.0003950000973418355,-4.816840009880252e-05,-0.004316132515668869,0.0016407306538894773,-0.004200379829853773,-0.00206569442525506,-0.00016266247257590294,0.004452394787222147,0.0033741332590579987,0.0005248950910754502,-0.000663024780806154,-0.0036116898991167545,-0.001725509180687368,0.002938732970505953,-0.0002883751003537327,0.00043054023990407586,0.0,0.0,0.0,0.0,40.078,40.078,39.96259098,2.0,2.0,0.0,0.0,0.0,0.7071067811865475,2.91547594742265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.2597402597402598,2.25974025974026,0.05355469272995049,0.4349979916990225,37.484245755127894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.738234506165625,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.3808,5.754,-3.9980369 +1136,DB01377,Magnesium oxide,[O--].[Mg++],40.304,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0035582506097853184,0.0016611026367172599,0.00010572036262601614,-0.0014610004145652056,0.0010484696831554174,-0.002092967741191387,0.00012294674525037408,0.0006278528599068522,0.003417271887883544,-0.0018747986759990454,-0.000288783892756328,0.001398949301801622,0.0010429136455059052,-0.002031993120908737,-0.002405002014711499,-0.00324964034371078,0.0004408170934766531,-0.003901242045685649,-0.0026434108149260283,0.0001770954841049388,-0.0005726144299842417,-0.0020595770329236984,0.0005881512770429254,-0.004711185581982136,-0.0020962271373718977,-0.0043230256997048855,-0.00439528888091445,-0.004960294812917709,0.0039907596074044704,0.004167839884757996,-0.0011374603491276503,1.977953434106894e-05,0.0020413657184690237,-0.004442020785063505,0.0006900783628225327,-0.0004788871156051755,-0.0046805571764707565,-0.00011057397932745516,0.0024768381845206022,0.0015693932073190808,-0.004286180250346661,-0.0009205758688040078,-0.0017636676784604788,-0.001554198912344873,0.0007181721739470959,-0.0011028931476175785,-0.0042354632169008255,-0.0022203996777534485,0.0022131868172436953,0.0043429103679955006,0.002856908366084099,0.00043584854574874043,0.00013611229951493442,-0.004062171094119549,-0.002819883404299617,0.0033197584562003613,-0.0003231358132325113,-0.0025084642693400383,-0.002902989275753498,0.004007955547422171,0.004053819924592972,0.00208027521148324,-0.002647258574143052,0.004303343594074249,0.0013162210816517472,-0.002810352947562933,0.002803672570735216,0.0029342074412852526,-0.0017638739664107561,-0.0032993382774293423,-0.0016324743628501892,-0.0018567447550594807,-0.002895049285143614,-0.002360457321628928,-0.0006162234931252897,-0.0049773468635976315,-0.0038886184338480234,0.002142505254596472,-0.0010638779494911432,-0.0018791074398905039,0.0016534170135855675,0.002773152431473136,0.0005083878641016781,0.0012886482290923595,0.0036197344306856394,0.004079053644090891,-0.00030171748949214816,0.0027559453155845404,-0.0005483938730321825,0.00015126618382055312,0.003344801254570484,0.002750077284872532,-0.00019345254986546934,0.0009921503951773047,0.0037615206092596054,-0.0005073301144875586,-0.00023371355200652033,-0.0008196055423468351,0.0005689719691872597,0.004306108225136995,0.0,0.0,0.0,0.0,40.304,40.304,39.97995632,8.0,0.0,0.0,2.0,0.0,1.1153550716504106,2.5295686340235055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7262337662337663,15.403146011603708,1.7262337662337666,0.10320086208498218,29.11912699641436,5.476191835881363,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.476191835881363,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.052791702239787,5.476191835881363,0.0,0.0,0.0,0.0,0.0,0.0,28.5,0.0,0.0,0.0,28.52898353812115,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-0.49960000000000004,6.440499999999999,-3.9307995 +1137,DB01378,Magnesium 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+1138,DB01380,Cortisone 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acid,CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O,219.23699999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.4554789066314697,-6.495780944824219,-2.6066360473632812,0.7070616483688354,-1.6176514625549316,4.453447341918945,5.451407432556152,-4.725738525390625,-3.0520753860473633,-2.525484085083008,8.166388511657715,1.2752584218978882,-4.385063648223877,4.117098331451416,-3.8943724632263184,-1.0695221424102783,-0.09067979454994202,-0.7932353615760803,2.7354114055633545,9.338067054748535,-2.764866590499878,4.326295375823975,2.631861925125122,1.5429201126098633,-3.344273328781128,1.1154837608337402,-9.515984535217285,2.4296035766601562,-12.417920112609863,-3.4586658477783203,-1.0417977571487427,-3.466403007507324,1.5558472871780396,1.1969724893569946,2.1210668087005615,0.30331259965896606,-6.3202805519104,-1.6226096153259277,2.0648131370544434,-2.7495341300964355,0.0977780893445015,-0.23769178986549377,-5.745853424072266,-2.9172918796539307,1.7623777389526367,1.31532883644104,7.416093349456787,0.6926287412643433,2.4735662937164307,-5.573160171508789,-6.951005458831787,-4.128235816955566,-5.088029384613037,6.324690818786621,3.6008002758026123,-1.3754642009735107,-1.0106953382492065,15.926741600036621,-2.6108222007751465,-0.9276963472366333,-2.8477954864501953,-10.629341125488281,-6.229930400848389,0.2616432309150696,12.621600151062012,-2.9023983478546143,-1.3313583135604858,-5.182494640350342,7.5702104568481445,4.96293306350708,-2.775883197784424,5.288972854614258,-3.448965072631836,1.6934303045272827,-1.9883970022201538,1.5638347864151,-5.275066375732422,-3.854975938796997,-0.36593329906463623,-0.4879778325557709,8.838226318359375,-6.112066268920898,-9.631087303161621,-2.644850492477417,9.699884414672852,7.181369304656982,-1.7885050773620605,3.61419939994812,-5.602421760559082,-5.541976451873779,1.3554787635803223,-3.0842363834381104,6.287006378173828,5.7342305183410645,-3.6113150119781494,-9.298883438110352,3.8108396530151367,6.39356803894043,1.6390101909637451,3.668957233428955,11.264922052154194,-1.3506528722600153,11.264922052154194,0.03498488284202583,219.23699999999997,202.10099999999994,219.110672644,88.0,0.0,4.050539880408987,238.6572029354464,12.06047793231507,8.85680798017687,8.85680798017687,6.808566297394197,4.594292184947289,4.594292184947289,3.983997544292212,3.983997544292212,2.034183075419303,2.034183075419303,0.8306619144438746,0.8306619144438746,-1.1400000000000001,13.860000000000001,5.670840567860766,4.754859733976717,87.91439558328604,20.636370788528446,6.103966387748303,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,13.847474399381248,0.0,11.959746875309355,13.027703587438928,24.90865655266576,11.876485017303356,0.0,5.316788604006331,5.41499046939678,26.37226241005556,13.151638370425493,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,46.45167195999926,9.589074368143644,5.41499046939678,20.268296022307258,0.0,0.0,0.0,0.0,106.86000000000001,23.395441874448437,14.69560176298435,0.0,19.5724599933515,0.0,0.0,13.847474399381248,0.0,0.0,5.316788604006331,10.213054789681411,0.0,0.0,21.414848789052655,28.974628146783402,-0.9371955309901736,-1.6930479707315018,0.0,-1.54706797996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+1258,DB03128,Acetylcholine,CC(=O)OCC[N+](C)(C)C,146.21,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.3872246742248535,3.31929349899292,-1.3692954778671265,-0.04897338151931763,2.1484920978546143,1.1677731275558472,1.0259878635406494,-3.4870166778564453,-3.614725112915039,1.221423864364624,-1.8827729225158691,1.116348147392273,-3.580958843231201,2.1815595626831055,-2.3153207302093506,-0.685964047908783,1.1849756240844727,2.818906784057617,1.8690550327301025,2.3156678676605225,-0.44268423318862915,2.542947769165039,-1.5430099964141846,-1.6745425462722778,-1.291944146156311,-1.094580054283142,-1.807305932044983,0.6405642032623291,-3.6104438304901123,0.4083442986011505,-3.6742029190063477,3.7953476905822754,5.046609401702881,-2.8413426876068115,1.9906642436981201,-0.5912549495697021,-2.55542254447937,-2.680250644683838,-4.541932106018066,-0.07035781443119049,-0.6082897782325745,5.765354633331299,-0.23960554599761963,-1.2048879861831665,-3.6180436611175537,0.48511946201324463,3.575796604156494,4.714937210083008,-0.6557539701461792,-1.1601747274398804,-0.27454715967178345,-4.524393081665039,3.2530713081359863,0.16467776894569397,3.7132010459899902,-3.8086659908294678,3.2098398208618164,6.198049545288086,-2.330425500869751,1.137736201286316,0.348203182220459,3.1172730922698975,-1.6833038330078125,0.010631993412971497,6.12544059753418,-2.8071794509887695,-5.713732719421387,-2.364119529724121,3.7009034156799316,4.616194725036621,-2.0740277767181396,0.20280328392982483,1.667547583580017,3.960543632507324,-1.6275004148483276,-2.8151397705078125,-2.971672296524048,0.7299478054046631,0.04177530109882355,0.25494709610939026,-1.168506145477295,-3.1569716930389404,-0.6984525322914124,-0.8387797474861145,3.2290799617767334,4.515995502471924,1.4940576553344727,6.49560022354126,2.97040057182312,0.21403443813323975,3.926534414291382,4.594948768615723,0.9460160136222839,0.14371466636657715,0.4299620985984802,-3.3235538005828857,1.938538908958435,6.2368693351745605,-2.557847261428833,2.313572645187378,10.300428004535148,-0.200509259259259,10.300428004535148,0.200509259259259,146.21,130.082,146.11755517209,60.0,0.0,3.2906175777248623,115.26473935839903,8.198670612749268,7.1779237388007795,7.1779237388007795,4.4165022194363885,3.3547919775753874,3.3547919775753874,3.353974218626901,3.353974218626901,1.0674326911797156,1.0674326911797156,0.4632335644939793,0.4632335644939793,-0.5700000000000001,9.430000000000001,3.562154412456972,7.43,62.17377620055853,9.219893811494673,13.151638370425493,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,0.0,6.923737199690624,21.143015948031568,14.014430995566494,5.969305287951849,0.0,0.0,0.0,6.923737199690624,34.29465431845706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.74699046410353,9.53140013787187,0.0,6.923737199690624,0.0,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,6.606881964512918,11.027787263607198,6.923737199690624,0.0,0.0,21.143015948031568,4.736862953800049,5.59,0.0,10.300428004535148,0.0,0.0,-0.200509259259259,0.0,0.0,2.799675925925926,6.177071995464853,0.8571428571428571,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.25570000000000004,39.5324,-3.4048176 +1259,DB03147,Flavin adenine dinucleotide,CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2,785.5569999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-14.974042892456055,1.8075308799743652,-22.89510726928711,-21.770709991455078,25.613143920898438,31.442991256713867,24.408103942871094,-32.60786437988281,-28.198780059814453,-47.98154067993164,0.46366190910339355,18.338212966918945,-7.7858171463012695,40.508602142333984,-32.99283218383789,-17.72606086730957,-23.553482055664062,6.0833210945129395,61.919090270996094,58.42734146118164,11.748176574707031,63.58293151855469,33.93658447265625,58.25490188598633,-4.914589881896973,7.516270160675049,-41.22264862060547,31.416763305664062,-47.87391662597656,-10.788179397583008,24.38887596130371,-71.75933837890625,47.24732208251953,-12.62083625793457,11.429062843322754,-9.99909496307373,-22.79715919494629,-53.369014739990234,-12.105111122131348,-52.195499420166016,7.275155067443848,20.359041213989258,-13.034472465515137,-8.877870559692383,-38.795860290527344,-13.392914772033691,79.62673950195312,40.56454849243164,31.323022842407227,-41.146995544433594,0.9742133617401123,-13.97239875793457,59.87324142456055,37.87980651855469,40.264400482177734,-55.025047302246094,-13.07815170288086,131.02076721191406,-76.79377746582031,23.06836700439453,-21.11483383178711,35.257625579833984,-1.4930086135864258,28.30883026123047,74.55249786376953,-39.81370162963867,23.955278396606445,-19.34093475341797,48.508567810058594,78.81681823730469,-17.021995544433594,4.034894943237305,14.540151596069336,39.945960998535156,-47.239288330078125,21.21050453186035,-17.13324737548828,-8.789251327514648,-26.777143478393555,-57.23179244995117,10.035780906677246,-10.015981674194336,-74.05791473388672,68.55084991455078,35.28969955444336,64.757080078125,13.924821853637695,66.3560791015625,-63.086116790771484,-26.3065128326416,-24.34082794189453,-51.55533981323242,41.83048629760742,49.39341354370117,11.578290939331055,-81.00359344482422,14.206424713134766,59.34262466430664,-66.97553253173828,35.46961975097656,12.534736287120413,-5.5416365152951705,12.534736287120413,0.029327806080029273,785.5569999999997,752.2929999999997,785.1571346159997,286.0,0.0,1.0705047998824466,2354.73225907628,38.5678206639638,27.47092742554538,29.25978180754521,24.852682063546602,15.421520047475413,18.412410277496075,12.055710197423606,15.099528329773289,8.39767210265689,10.999295690027349,5.5534817877937535,7.650160438626289,-4.130000000000001,38.590041258770874,14.599733561135485,7.906128298130692,295.20403238474165,50.357090258462065,48.467819118870615,29.211273662186013,0.0,5.559266895052008,21.335137644467814,23.39310967623402,33.86054783772331,9.294609890570795,0.0,0.0,37.10711151969846,0.0,37.11924184493548,62.54454539641841,43.66053639771589,0.0,39.038070421265964,0.0,63.2439303025185,18.94743140618802,56.75236193124542,0.0,11.518332492848387,16.982677770417666,5.817862777835028,0.0,15.645394246264342,124.19509285649005,33.76984162262251,13.847474399381248,17.35480415412886,34.37644865459595,0.0,33.7156118664649,0.0,362.9299999999999,89.50462437168291,54.038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+1260,DB03166,Acetic 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+1275,DB03793,Benzoic 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+1276,DB03796,Palmitic 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+1277,DB03843,Formaldehyde,[H]C([H])=O,30.026,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0037800311110913754,-0.004619361367076635,0.0024128626100718975,-0.002725747413933277,0.0020170288626104593,-0.0014765090309083462,-0.0030737293418496847,-0.001325247809290886,0.003198514925315976,-0.0017257517902180552,-0.0015720329247415066,0.001487698988057673,-0.0005446932045742869,0.0007789565715938807,-0.0037252893671393394,-0.0006630560965277255,0.0006512576364912093,-0.0011202589375898242,-0.003432982601225376,0.0032877817284315825,-0.0023768029641360044,0.003924502991139889,0.004265521187335253,-0.0038935618940740824,0.001596771995536983,0.001287040184251964,0.0006012352532707155,-0.004732783418148756,-0.004561086185276508,-0.002949825720861554,0.000546528201084584,-0.002431036438792944,0.0038983190897852182,0.0007320013828575611,-0.000307513982988894,-0.003179546445608139,-0.0010943242814391851,-0.001131002907641232,0.003821994410827756,0.00428600562736392,-0.004190295003354549,0.0037522329948842525,-0.0041687823832035065,0.0034778728149831295,-0.004001176450401545,0.0026327192317694426,-0.004110027104616165,0.002568312454968691,-0.0017666248604655266,-0.00230964133515954,0.0009566509397700429,0.004528956487774849,-0.0034179307986050844,-0.0013025476364418864,-0.00039201215258799493,-0.004696651361882687,0.0020198714919388294,-0.0031102269422262907,0.0031189643777906895,0.0003031183441635221,0.0017596305115148425,0.004437536466866732,0.001272012246772647,-0.00010311487858416513,-0.004289600532501936,0.004449819214642048,-0.0036506857722997665,0.0038312310352921486,0.003923975862562656,-0.0001907205441966653,-0.0005860975361429155,-0.003878075862303376,-0.001454924582503736,-0.002724653109908104,-0.0008510971674695611,-0.002329425187781453,-0.0012346745934337378,-0.002876340877264738,0.00494588864967227,0.002945109037682414,0.004150360357016325,0.0028779390268027782,0.004392626229673624,-0.004467906896024942,0.00024486237089149654,-0.003690686309710145,-0.002786319237202406,0.0019334693206474185,0.0008480519172735512,0.002246410120278597,-0.0028797099366784096,0.0023797592148184776,0.001120254979468882,0.0025850709062069654,0.002865009941160679,0.0035658071283251047,0.0017648745561018586,-0.0011730495607480407,0.0010838834568858147,0.004837456159293652,8.0,2.0,8.0,2.0,30.026,28.009999999999998,30.010564684,12.0,0.0,2.0,2.0,2.0,1.1153550716504106,1.1153550716504106,1.0,0.2886751345948129,0.2886751345948129,0.0,0.0,0.0,0.0,0.0,0.0,-0.33,1.6699999999999997,0.6700000000000002,-5.360303030303031,12.900773127873316,4.794537184071822,6.78907609989417,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.794537184071822,6.78907609989417,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.78907609989417,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,17.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.78907609989417,0.0,4.794537184071822,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.1849,7.121,-4.46625 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+1364,DB05246,Methsuximide,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,203.241,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.395682334899902,-5.068360805511475,-0.6607373356819153,-10.320330619812012,-6.137247085571289,1.0890594720840454,-1.6379814147949219,-9.648184776306152,-7.882483959197998,-1.5484111309051514,-3.541846990585327,-2.742572784423828,-8.277006149291992,7.420379638671875,-1.3533166646957397,-9.783743858337402,4.606297492980957,4.165482044219971,-1.3532859086990356,4.3605804443359375,4.988227844238281,11.72867202758789,-3.0447022914886475,1.409609079360962,-1.8213849067687988,-1.1636110544204712,-3.8357062339782715,-10.01735782623291,-9.85295295715332,-6.516114711761475,-8.799481391906738,-4.192550182342529,8.106938362121582,0.4339578151702881,3.0307533740997314,-0.6915596127510071,-3.2935802936553955,-6.433163642883301,-11.227633476257324,-6.228579998016357,10.60267162322998,10.092061042785645,-1.9868886470794678,-5.938783645629883,-10.260501861572266,0.2152746319770813,12.294837951660156,10.646028518676758,-5.05541467666626,-9.658014297485352,-4.679680824279785,0.21920093894004822,6.342896461486816,9.893768310546875,-2.864008665084839,-12.342046737670898,-4.913967609405518,19.824012756347656,-8.381722450256348,7.336000442504883,-2.0897951126098633,-0.30387070775032043,-13.982634544372559,1.8227794170379639,7.994369983673096,-4.501842498779297,-0.5755810737609863,-1.3259791135787964,-0.09203365445137024,11.101692199707031,-3.94189715385437,4.287872791290283,-7.378459930419922,4.5410614013671875,-12.515216827392578,4.157804012298584,1.7688267230987549,-6.88692045211792,-4.427309036254883,-12.9039945602417,3.641123056411743,-4.038724899291992,-12.426544189453125,7.806216239929199,13.89530086517334,2.9936792850494385,3.0764150619506836,10.720704078674316,-0.7478547692298889,-9.094245910644531,2.707918405532837,-1.0270516872406006,10.407082557678223,8.350407600402832,-10.785021781921387,-12.6810884475708,5.484039783477783,4.1552414894104,-2.9849538803100586,-0.20408907532691956,11.943013038548752,-0.6735185185185184,11.943013038548752,0.1052286470143613,203.241,190.13699999999997,203.094628656,78.0,0.0,2.451466570284267,412.8901128470495,11.05204176387779,8.857568303562362,8.857568303562362,7.054366005410032,4.920465865173286,4.920465865173286,4.132816982274407,4.132816982274407,3.0664661651860183,3.0664661651860183,2.0115931327780836,2.0115931327780836,-1.6399999999999997,9.897705325067308,3.1903000822450003,1.348919005102041,88.6981025226383,0.0,0.0,0.0,11.814359458703011,0.0,0.0,14.48898409899412,0.0,0.0,0.0,30.33183534230805,12.487188691387619,13.4684936056032,5.41499046939678,9.589074368143644,11.814359458703011,0.0,4.899909730850478,0.0,18.759549292013414,7.04767198267719,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,23.761941172230678,15.004064837540422,0.0,18.90801031431363,30.33183534230805,0.0,0.0,0.0,37.38,5.41499046939678,9.589074368143644,0.0,18.23518108162902,0.0,5.563451491696996,4.899909730850478,7.04767198267719,37.255572541998674,0.0,0.0,0.0,0.0,24.636816893424037,0.0,0.2363888888888892,-0.21754346182917605,9.458157123960696,0.2701851851851851,1.8254629629629628,1.5405324074074074,0.333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+1365,DB05260,Gallium nitrate,[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O,255.73499999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.6284355521202087,0.6876158714294434,-3.505730152130127,-0.292310506105423,-2.817272186279297,2.339590072631836,1.4543904066085815,-2.403830051422119,-5.4336161613464355,1.1914656162261963,5.406954288482666,4.105475425720215,-5.5437140464782715,10.487955093383789,-4.770020484924316,-3.2308897972106934,1.4902496337890625,-0.21277256309986115,5.124897003173828,6.546972751617432,-7.090006351470947,1.8429203033447266,-4.9854655265808105,0.4294208288192749,-4.235800266265869,-2.2755191326141357,0.14761191606521606,-0.21616116166114807,-12.622657775878906,-3.674022912979126,-4.414177417755127,-5.351978302001953,0.6942415833473206,0.10762374848127365,1.9743441343307495,-1.7218679189682007,-4.0462117195129395,-4.352245807647705,1.7316162586212158,-8.379404067993164,2.574939012527466,3.8996126651763916,-1.5715233087539673,-3.0236077308654785,-6.427168369293213,3.3654026985168457,3.2349698543548584,5.125110149383545,1.407253623008728,1.3894697427749634,-2.9833004474639893,-3.395834445953369,3.723132848739624,5.601174831390381,7.210298538208008,-2.921079397201538,-2.4436843395233154,11.941352844238281,-2.337158679962158,4.772238254547119,3.396573781967163,-5.013326168060303,3.2835822105407715,-1.1715987920761108,8.357577323913574,-5.077381134033203,-0.3940455913543701,-2.3739147186279297,4.482524394989014,8.046100616455078,-5.966447830200195,1.1525343656539917,4.212240219116211,5.8325958251953125,-2.118816614151001,-4.728752136230469,2.9986119270324707,4.952994346618652,-1.3016232252120972,1.2096351385116577,1.974311351776123,-1.852401614189148,-12.130145072937012,3.337697744369507,11.011362075805664,4.405843734741211,0.7175078392028809,9.934225082397461,-3.077890396118164,-3.535989284515381,-1.154778242111206,-2.957603931427002,4.849109649658203,2.6142282485961914,-0.3523733615875244,-13.592063903808594,4.3080549240112305,6.681398391723633,-3.7051732540130615,9.365925788879395,8.25,-1.75,8.25,0.0,255.73499999999999,255.73499999999999,254.88902718000003,72.0,0.0,-4.4999999833333336e-08,112.40947885963234,10.732050807568879,5.5932256698642675,8.015875400674641,5.196152422706632,1.6431676725154984,1.6431676725154984,0.6708203932499369,0.6708203932499369,0.0,0.0,0.0,0.0,-1.7636363636363637,22.484147783228615,16.67657979252131,223.2536874752413,81.76938333740544,45.96471388062859,0.0,0.0,0.0,0.0,19.790413011458444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.259857128797627,15.259857128797627,19.790413011458444,0.0,0.0,0.0,0.0,0.0,45.96471388062859,0.0,0.0,0.0,0.0,0.0,0.0,35.050270140256075,0.0,45.96471388062859,0.0,0.0,0.0,0.0,0.0,198.6,15.259857128797627,0.0,0.0,19.790413011458444,0.0,0.0,0.0,0.0,0.0,0.0,45.96471388062859,0.0,0.0,24.75,44.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,-1.0981,36.8382,-4.125524 +1366,DB05271,Rotigotine,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,315.482,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-21.402048110961914,-3.842196226119995,-15.66063404083252,-6.919590950012207,9.237550735473633,10.027463912963867,12.227354049682617,-9.838369369506836,-1.57915461063385,-2.338811159133911,2.9131360054016113,6.299532890319824,-16.151840209960938,22.86176300048828,-21.483552932739258,-13.074991226196289,-2.6353418827056885,-1.697060227394104,5.317103385925293,8.159523010253906,-0.2143884003162384,22.38189125061035,-13.18135929107666,16.960573196411133,-10.410228729248047,8.6836519241333,-8.588560104370117,-15.578767776489258,-9.91015625,-3.9654242992401123,-3.166240692138672,-4.25889778137207,5.82783842086792,0.15227681398391724,0.9895074963569641,-4.860211372375488,-1.8484184741973877,-12.382165908813477,-10.542092323303223,-15.718454360961914,15.329632759094238,14.553814888000488,-5.114282608032227,-12.259434700012207,-16.37902069091797,7.590217590332031,32.94866180419922,24.856626510620117,8.265827178955078,-17.587312698364258,-4.651844501495361,-4.870062828063965,22.99114227294922,7.2300214767456055,5.806704998016357,-5.900145530700684,-7.587047576904297,39.98674011230469,-17.04018783569336,-3.4061386585235596,-7.555828094482422,1.8195559978485107,-16.903820037841797,2.2129507064819336,7.6713714599609375,-12.47806167602539,8.6722412109375,4.179482936859131,2.5904574394226074,18.154571533203125,-22.206920623779297,14.280343055725098,-20.9265079498291,-1.118119478225708,-19.3287296295166,3.0775721073150635,-13.96015739440918,-8.052881240844727,-14.257190704345703,-11.396584510803223,-1.7243984937667847,-1.1847913265228271,-26.65268898010254,9.407809257507324,30.56804656982422,18.327144622802734,-4.455313205718994,9.623331069946289,-9.061664581298828,-19.29393196105957,-2.931985378265381,-13.618549346923828,27.94351577758789,0.07992477715015411,2.980677604675293,-14.606138229370117,5.384721755981445,7.504308223724365,-22.755277633666992,-4.829806327819824,10.000722988231106,0.482941741766598,10.000722988231106,0.482941741766598,315.482,290.282,315.16568542000005,118.0,0.0,1.6697255609002617,593.4875811116168,15.363596551749426,13.293874834096997,14.110371415024723,10.775188245478668,8.33770989617013,9.217362707425027,6.1767706763494985,7.209015858711252,4.684146552951692,5.620320495577828,3.5522981528796467,4.250498521519063,-1.3199999999999998,15.57093250468912,7.295719484811037,3.528413741227065,136.96157589441214,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,11.336785877934737,25.122838405075452,67.28856441132575,17.463744428761835,0.0,5.106527394840706,11.336785877934737,0.0,4.899909730850478,0.0,45.069686143468644,13.08951281182515,51.71594828986925,0.0,5.749511833283905,0.0,0.0,5.749511833283905,11.336785877934737,29.137790766664295,19.26246486877803,0.0,35.769430622637934,35.711898112773966,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.791352662431866,32.22804289761662,28.969628205933873,0.0,23.469520014857956,35.40281090639185,0.0,0.0,1.860451972570479,4.140873908205258,12.166522158080149,2.515677726337449,0.482941741766598,10.9842456239714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+1367,DB05273,Samarium (153Sm) 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carotene,C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,536.8880000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-28.29031753540039,31.84622573852539,-39.01852798461914,-26.731462478637695,30.96671485900879,10.506340026855469,27.74150276184082,-0.9633879065513611,-6.3029608726501465,-12.058202743530273,36.637237548828125,-48.94325637817383,-40.40267562866211,27.975223541259766,-26.653282165527344,-47.58469009399414,10.082508087158203,10.53859806060791,9.695158958435059,34.865234375,-21.997846603393555,55.17504119873047,27.110326766967773,3.4363744258880615,-58.94363021850586,-47.04484176635742,-27.9996280670166,-10.142807960510254,-112.30575561523438,7.068450927734375,-12.432559967041016,-31.170440673828125,0.25268614292144775,-5.309874534606934,25.646141052246094,-14.304672241210938,-38.21402359008789,-9.299581527709961,4.901674747467041,-34.37586975097656,67.56378936767578,26.082286834716797,-28.383583068847656,-11.623132705688477,0.6769238114356995,-21.59752655029297,28.329267501831055,14.495253562927246,-31.206562042236328,6.254977226257324,-25.27533531188965,-1.9820072650909424,16.108354568481445,17.878681182861328,3.49727201461792,-13.719496726989746,-42.21429443359375,92.74536895751953,-48.52131271362305,26.959623336791992,7.501611232757568,29.222227096557617,-34.52215576171875,-8.719100952148438,41.90372085571289,-10.803027153015137,-6.72282075881958,-12.338908195495605,7.465969085693359,43.46926498413086,-7.396762847900391,23.2112979888916,-61.498939514160156,21.332094192504883,-25.271514892578125,-11.570082664489746,-7.7434563636779785,-11.126079559326172,-28.220365524291992,0.6525278091430664,-8.315079689025879,-23.649328231811523,-51.35203552246094,17.884218215942383,84.08304595947266,88.49422454833984,21.79094696044922,61.7127685546875,-22.353971481323242,-22.817026138305664,-1.6622889041900635,-30.903329849243164,5.064879417419434,9.892232894897461,21.435766220092773,-27.413972854614258,25.15639877319336,41.20977783203125,-16.134918212890625,60.65337371826172,2.372446066478364,0.2911324244516714,2.372446066478364,0.2911324244516714,536.8880000000003,480.4400000000004,536.438201792,216.0,0.0,1.8856379790499538,1116.3830913843028,29.76093777724795,27.325544455774047,27.325544455774047,18.81420481774695,15.300964908321225,15.300964908321225,13.275418944133696,13.275418944133696,8.376528938581696,8.376528938581696,5.790498097469471,5.790498097469471,-2.8599999999999985,33.3470037553803,15.80332830428255,11.32405430008176,247.374697828212,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.19785747485244,102.04354293463192,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,107.76230173446228,0.0,129.64911773622848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,107.76230173446228,129.64911773622848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,0.0,71.96355691797166,11.146209060138535,0.0,154.30165349258058,0.0,0.0,0.0,0.0,0.0,11.726369575594608,0.0,0.0,38.39428490045024,22.712678857288495,0.0,0.45,40.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.0,12.605799999999977,181.39199999999946,-0.8627529 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chloride,[NH4+].[Cl-],53.492000000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.001630807644687593,-0.0015897417906671762,-0.0015520721208304167,0.004211303777992725,0.0006527603836730123,-0.004715964663773775,0.004304708447307348,0.0010814238339662552,0.0002605891495477408,0.0006276427302509546,0.0034869681112468243,0.002305504633113742,0.003475265810266137,0.004142525140196085,0.0018502929015085101,-0.0042925565503537655,0.0031452348921447992,-0.0025952523574233055,0.0006775744841434062,-0.0010236491216346622,0.0024274797178804874,-0.0017712651751935482,-0.0033424338325858116,0.0028819728177040815,-0.0019539943896234035,-0.0035084953997284174,-0.0007474686135537922,-0.0021441502030938864,0.0020570980850607157,-0.00015710288425907493,0.001426896546036005,-0.003673574421554804,-8.138277917169034e-05,-0.004985146690160036,-0.0018394645303487778,-0.0005197825375944376,0.004028991796076298,-0.00035945847048424184,-0.004999020602554083,0.004931055009365082,0.0034594235476106405,0.0016920482739806175,-0.00196841754950583,0.001998231513425708,0.003342174692079425,-0.000830210919957608,-0.0030826344154775143,0.0007131015881896019,-0.004221002571284771,0.003952019847929478,0.0024183590430766344,-0.003702678484842181,-0.0015360361430794,0.0048955222591757774,0.0010604725684970617,-0.0009848177433013916,-0.0004575785715132952,-0.004368569701910019,-0.0007436267915181816,0.0013350965455174446,0.004095111042261124,-0.0027724546380341053,-0.002509267535060644,-0.002142655896022916,0.004804122261703014,-0.002607014961540699,-0.0046258592046797276,0.003372538834810257,0.0017625991022214293,0.003557360963895917,0.003495253622531891,0.0005405768170021474,0.0024365754798054695,0.004981637932360172,0.0004189554019831121,-0.0003575588343665004,0.0013511213473975658,-0.00046815365203656256,0.001221506274305284,-0.004738221410661936,-0.0036055517848581076,-0.001312674954533577,-0.0018602863419800997,-0.003918916918337345,0.003494925331324339,0.004343576263636351,-0.0015743866097182035,0.004846027586609125,0.0003545481013134122,0.002036931924521923,0.003395240753889084,-0.004981326870620251,-0.0005911625339649618,-0.0016894490690901875,-0.0040544504299759865,-0.004191859159618616,-0.004920352715998888,-0.002588544739410281,-0.0006093395058996975,0.0007635136134922504,0.0,0.0,0.0,0.0,53.492000000000004,49.46,53.003226808,16.0,0.0,0.0,2.0,0.0,1.3779644730092273,2.1338934190276815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.24999999999999997,56.250000000000014,1.2500000000000002,2.2500000000000004,19.657321376399747,18.557579511498012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,0.0,0.0,6.150546350318038,0.0,0.0,0.0,0.0,0.0,0.0,18.557579511498012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.5,0.0,0.0,0.0,18.557579511498012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,-2.6198,5.9848,-3.8679411 +1495,DB06768,Ammonium lactate,[NH4+].CC(O)C([O-])=O,107.109,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.4872190952301025,-1.8080397844314575,0.7765529155731201,1.5986249446868896,1.068387746810913,0.24364854395389557,1.2987852096557617,-0.5682438611984253,0.3186168074607849,-0.700335681438446,0.6583248972892761,-0.02051451802253723,-0.7682985067367554,2.436990976333618,0.2525602877140045,-0.019668754190206528,2.818704605102539,-0.45869189500808716,1.9483811855316162,1.8581068515777588,0.2507835626602173,2.6497128009796143,-0.7771837115287781,-0.3085232377052307,0.991716742515564,0.43646711111068726,-0.6460583209991455,-0.37534070014953613,-2.054081439971924,-0.6740280389785767,-0.7957571744918823,-1.2223870754241943,2.574782371520996,-0.1305082142353058,-0.80851149559021,-0.1873529702425003,-2.1740365028381348,-1.665099859237671,0.67442387342453,-1.5005817413330078,-0.40692758560180664,1.6518175601959229,0.017158079892396927,0.8122297525405884,-2.2836966514587402,1.7345530986785889,3.680615186691284,1.8958638906478882,-1.1580350399017334,1.2412135601043701,-1.8814637660980225,0.24424202740192413,1.3777323961257935,0.983566164970398,0.8302509188652039,0.11709911376237869,-2.552936553955078,2.480835199356079,-1.1960492134094238,-0.5246447920799255,1.6625802516937256,-0.8625566959381104,-2.6757469177246094,-1.4608044624328613,1.6811649799346924,-0.7012788653373718,0.5523784160614014,-1.0405683517456055,2.582944869995117,1.9203803539276123,0.4323629140853882,0.3697737455368042,1.005863070487976,-0.004037419334053993,0.5129259824752808,-0.06658793240785599,1.8268122673034668,2.062673568725586,-1.9112505912780762,-3.6297497749328613,1.9084798097610474,-0.8000205755233765,-1.604170322418213,0.1359126716852188,2.6166133880615234,-0.6360942125320435,2.028561592102051,2.566956043243408,-1.4708014726638794,-3.3419699668884277,-1.5993856191635132,0.37977856397628784,0.1137656569480896,0.5633307099342346,1.115415334701538,-3.210831642150879,1.1276544332504272,1.5239591598510742,-0.2168540209531784,2.40879487991333,9.337962962962962,-1.435185185185185,9.337962962962962,0.0,107.109,98.03699999999999,107.058243148,44.0,0.0,0.0,61.20035947603792,5.1547005383792515,4.34106044561731,4.34106044561731,2.6427344100918364,1.532472583995463,1.532472583995463,0.9950090629444039,0.9950090629444039,0.34111151573446186,0.34111151573446186,0.0,0.0,-0.6100000000000001,9.632729126561195,3.575528756957328,5.390000000000001,41.354875225005166,21.15813832407127,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,0.0,12.073271675700152,15.007591973753232,5.969305287951849,0.0,6.150546350318038,0.0,13.027703587438927,0.0,0.0,0.0,0.0,11.257073745158744,0.0,0.0,0.0,17.17979907054086,4.794537184071822,0.0,6.923737199690624,0.0,0.0,0.0,0.0,96.86000000000001,12.073271675700152,9.901064578912528,0.0,6.150546350318038,0.0,6.923737199690624,0.0,0.0,0.0,0.0,5.106527394840706,0.0,0.0,9.337962962962962,17.305555555555554,0.0,-1.435185185185185,0.0,-1.3425925925925932,1.1342592592592593,0.0,0.6666666666666666,7.0,5.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,4.0,1.0,0.0,0.0,0.0,0.0,-1.5067000000000004,22.672599999999996,-3.7315016 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+1503,DB06778,Cupric sulfate,[Cu++].[O-]S([O-])(=O)=O,159.60899999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.0838000774383545,-0.18587183952331543,-0.37548500299453735,1.3500679731369019,1.3633873462677002,1.519392728805542,0.47642114758491516,-1.1506034135818481,-2.3759946823120117,1.4561848640441895,0.2554425597190857,-1.9265973567962646,-3.065633773803711,1.471475601196289,-1.6855887174606323,0.30075621604919434,1.2076588869094849,1.4911575317382812,2.4642434120178223,0.3428601026535034,-0.503925621509552,1.3157434463500977,0.7913846373558044,0.36286407709121704,-0.565697431564331,1.2770878076553345,-1.3103196620941162,0.9352713823318481,-1.9433542490005493,0.10271179676055908,-2.103992462158203,-0.5765695571899414,0.2712511420249939,0.12728901207447052,1.2628498077392578,-0.9764875173568726,0.8800683617591858,-1.6874679327011108,0.3766615688800812,-0.5918195843696594,0.4991593360900879,1.1930410861968994,-2.947578191757202,-0.7540410757064819,-1.4345653057098389,0.9690184593200684,3.1453146934509277,2.3559741973876953,-0.1834927797317505,-0.046429187059402466,-0.20840880274772644,-2.3623900413513184,1.1382437944412231,0.5195029377937317,3.2677712440490723,-0.00470241904258728,-1.5581936836242676,3.649646282196045,-1.6680889129638672,0.39002567529678345,0.015362009406089783,-1.5500731468200684,-0.5098980665206909,0.37009158730506897,1.9659833908081055,-0.358107328414917,0.35511237382888794,-1.5399084091186523,1.4115025997161865,3.091489791870117,0.7715138792991638,0.7390061616897583,1.3263071775436401,1.3013367652893066,0.04431413114070892,-2.962421417236328,0.9942450523376465,-0.2806028723716736,0.08442375063896179,-0.32117971777915955,0.15436163544654846,0.0391821563243866,-4.004227161407471,1.4948216676712036,3.3419384956359863,0.8330776691436768,1.1736650466918945,2.2714381217956543,0.10326460003852844,-1.3048768043518066,-0.92477947473526,-0.7672268152236938,1.3652548789978027,0.13838526606559753,-0.06437298655509949,-3.2096405029296875,0.431279718875885,1.322869896888733,-1.3153815269470215,1.2842717170715332,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,159.60899999999998,159.60899999999998,158.88132698,41.0,0.0,0.0,90.7164928725825,4.5,2.342752796897079,4.1009011542631635,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,0.3894805194805195,9.632369002042871,2.543560415833435,332.4359090222126,45.60180282394836,9.105499747380728,0.0,0.0,0.0,0.0,17.068678152405656,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,34.59197488411532,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,27.467678734055262,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-1.3405,10.4746,-4.899035 +1504,DB06780,Desoxycorticosterone acetate,[H][C@@]12CC[C@H](C(=O)COC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,372.5050000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-16.3201904296875,10.05302619934082,1.176937222480774,-2.079385995864868,-4.636383533477783,-1.9939435720443726,25.343048095703125,-2.9441590309143066,-15.842329978942871,18.792253494262695,27.36197853088379,21.070518493652344,-6.994908332824707,33.53521728515625,-7.7512311935424805,-24.50860023498535,26.305763244628906,12.467966079711914,31.328397750854492,26.17656135559082,15.938984870910645,12.280561447143555,-7.67937707901001,10.57032585144043,6.317995548248291,9.389127731323242,-11.340669631958008,4.845559120178223,-48.35469055175781,-25.82489776611328,-25.641733169555664,-15.196317672729492,5.783151626586914,-2.256843328475952,8.501418113708496,0.10629117488861084,-39.16136169433594,-24.708145141601562,-7.723894119262695,-33.52134323120117,12.480547904968262,22.182100296020508,13.634431838989258,-28.965497970581055,-24.92168617248535,13.202141761779785,21.72636604309082,30.527099609375,-16.522035598754883,-6.072307109832764,1.6188509464263916,10.172131538391113,-7.648745059967041,7.582533359527588,26.811918258666992,9.423139572143555,-18.309001922607422,29.392955780029297,-0.11422175168991089,14.864178657531738,4.980678558349609,-16.75838851928711,-18.138294219970703,18.960386276245117,33.80834197998047,-29.637584686279297,11.835107803344727,-14.647668838500977,2.5015740394592285,22.370641708374023,-19.725805282592773,7.1533522605896,4.619896411895752,19.25209617614746,-22.30087661743164,-7.138803958892822,-15.377330780029297,-14.707130432128906,8.875771522521973,1.5226197242736816,10.118078231811523,-21.74248695373535,-29.5391902923584,-5.890866279602051,37.49925994873047,32.07827377319336,-16.6901912689209,35.029632568359375,-17.78008270263672,-6.406997203826904,9.606316566467285,-18.777589797973633,23.284282684326172,9.260573387145996,-26.34869384765625,0.2239830195903778,29.986173629760742,30.983509063720703,-14.475381851196289,36.924434661865234,12.773245940625765,-0.3767354194126378,12.773245940625765,0.02822108318636052,372.5050000000002,340.2490000000001,372.23005950399994,148.0,0.0,1.5550748620254948,707.1669090421246,19.39697674656903,16.883705538482513,16.883705538482513,12.753691300962934,10.654649304579905,10.654649304579905,9.88987112014673,9.88987112014673,8.768375860390334,8.768375860390334,7.36160628783862,7.36160628783862,-1.45,18.89216248876675,6.562307195504152,2.905354941261555,161.65316142789194,4.736862953800049,6.606881964512918,11.566489892729878,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,19.420578929450514,79.6054705445937,19.262464868778025,0.0,19.120474506015512,17.535795180681728,0.0,0.0,34.50160512343913,72.13778458247997,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,24.142677145194646,19.120474506015512,34.50160512343913,72.13778458247997,11.64912463690315,0.0,0.0,0.0,60.440000000000005,0.0,14.383611552215466,0.0,35.10731918378466,29.95778470777513,44.94575136048208,12.496841729759891,0.0,6.076020106833881,13.847474399381248,4.736862953800049,5.016332135996951,0.0,35.80694271497109,0.0,1.613361424989086,1.9507870959257594,0.0,10.110727506449667,6.001849121667445,0.0,0.782608695652174,27.0,0.0,4.0,4.0,0.0,4.0,0.0,0.0,0.0,4.0,0.0,4.0,3.0,3.0,0.0,3.0,4.0,4.266700000000004,101.84000000000006,-2.883985 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+1542,DB07565,Chloramphenicol 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decanoate,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,428.6570000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-20.48881721496582,12.039875030517578,-15.258282661437988,13.3070707321167,18.588043212890625,21.514789581298828,7.4624552726745605,-4.6747965812683105,-11.302473068237305,14.040667533874512,22.01186180114746,28.694597244262695,-17.625219345092773,29.942567825317383,-16.307510375976562,-6.228399276733398,25.806657791137695,12.548548698425293,16.522672653198242,16.807048797607422,-2.559635877609253,12.47952938079834,-17.71495819091797,-2.0012707710266113,-6.919177532196045,1.1091346740722656,0.9939150810241699,-1.040868878364563,-21.502290725708008,-14.830941200256348,-25.71700668334961,-1.2042911052703857,6.586092472076416,-17.0679874420166,25.291858673095703,-4.76762580871582,-9.733380317687988,-28.35367202758789,-19.45633888244629,-19.60756492614746,2.9820332527160645,16.731313705444336,8.506628036499023,-27.854707717895508,-19.217811584472656,12.559972763061523,29.96137809753418,27.567472457885742,-14.827374458312988,-3.3189032077789307,3.228092670440674,7.380627155303955,6.702200412750244,14.202454566955566,22.882352828979492,-1.3751472234725952,13.28706169128418,43.657005310058594,-6.442138671875,-7.086974143981934,-1.5415802001953125,-7.406594276428223,-16.828277587890625,11.406756401062012,21.706785202026367,-15.635433197021484,-5.854953289031982,-8.942797660827637,6.758973121643066,27.035816192626953,-0.34323635697364807,-3.306795597076416,-5.7376627922058105,14.922410011291504,-25.64447593688965,-2.35772442817688,-0.8216724395751953,-9.661048889160156,11.936347007751465,-11.217333793640137,-0.6252948641777039,-22.817136764526367,-12.340246200561523,-5.267902374267578,23.944990158081055,30.468143463134766,8.482704162597656,26.854581832885742,2.0624845027923584,6.001336097717285,19.337602615356445,-21.705564498901367,5.387455940246582,1.6153004169464111,-7.748806476593018,-14.673418998718262,28.051416397094727,18.786361694335938,-9.382515907287598,15.169209480285645,12.590663211514585,0.04371603888468978,12.590663211514585,0.04371603888468978,428.6570000000003,384.3050000000002,428.32904526799996,174.0,0.0,1.2732177202107537,679.7450557370149,21.84672421487486,20.002554985514106,20.002554985514106,15.025023798248391,13.454012164944332,13.454012164944332,11.275276906454469,11.275276906454469,9.471288898940665,9.471288898940665,7.770315950295724,7.770315950295724,-1.12,23.052145559166707,10.214274423697422,4.95717253972429,189.31634989983124,4.736862953800049,6.103966387748303,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,57.94550866700658,81.11421727488754,18.2566337152488,0.0,14.325937321943691,11.75255023431679,0.0,0.0,29.086614654042354,122.68458675394574,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,17.85651662206509,14.325937321943691,29.086614654042354,116.58062036619744,11.64912463690315,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,17.488262145096932,24.039878661613734,50.36074182987885,63.36049913640336,0.0,6.076020106833881,13.847474399381248,4.736862953800049,6.134387000935973,0.0,24.476351130943716,0.0,1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+1550,DB08809,Dichloroacetic acid,OC(=O)C(Cl)Cl,128.942,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.6848164796829224,0.9133716821670532,0.07736571133136749,-0.20765340328216553,-0.8234037160873413,1.2934598922729492,0.16608315706253052,-0.28629016876220703,-0.48971590399742126,0.960556149482727,1.5487480163574219,0.7441862225532532,-1.1642241477966309,0.5077196359634399,-0.40730729699134827,0.04067575931549072,0.7555222511291504,-0.7369930744171143,0.9887022972106934,0.13185258209705353,0.2670671343803406,0.6956108212471008,-0.6492725610733032,-0.6581689119338989,-1.1275476217269897,0.2616542875766754,-0.3678562045097351,-1.0920897722244263,-0.7055695056915283,-0.3161880373954773,-0.3156776428222656,-1.4123462438583374,-0.2418748140335083,-0.08086192607879639,1.1085704565048218,0.47628045082092285,0.11565494537353516,-0.07885859906673431,-1.0499192476272583,0.8055230379104614,0.9532524347305298,-0.5009253621101379,0.8956526517868042,-1.0201247930526733,-1.5444875955581665,-0.07108351588249207,-0.11878791451454163,-0.016132887452840805,-0.12005835026502609,-0.48681536316871643,-0.10261618345975876,0.6844980120658875,0.14207668602466583,0.12200222909450531,0.616777777671814,-1.7223949432373047,0.3791874945163727,0.9104437828063965,-0.7852250933647156,0.7978110313415527,-0.4110625982284546,-1.2375680208206177,-0.150465190410614,0.2577367424964905,1.4859727621078491,-0.7466378808021545,0.19426529109477997,-0.5279631614685059,1.7532546520233154,1.4078302383422852,-0.36757418513298035,-1.192014217376709,-0.956710696220398,0.510844886302948,-1.2770129442214966,0.533698558807373,0.7228152751922607,0.28957244753837585,-0.014098718762397766,-1.514611005783081,-0.7434413433074951,-0.9349169135093689,-2.0831851959228516,0.5515173077583313,1.4737669229507446,0.61351078748703,0.32051488757133484,0.18184000253677368,0.6168527603149414,-0.5176645517349243,-0.41338980197906494,-0.8412508368492126,1.3130543231964111,0.750652551651001,0.05267132818698883,-1.9092674255371094,0.5306811928749084,0.9886879920959473,-0.45509472489356995,0.909669816493988,9.435185185185185,-1.287037037037037,9.435185185185185,1.209876543209876,128.942,126.926,127.943184664,36.0,0.0,3.2575861612334887,60.568425030288566,5.1547005383792515,2.6887411011719013,4.20059899320881,2.6427344100918364,1.152841858048708,2.025713418992678,0.6389341681090909,1.735198827654934,0.18667708793232812,0.5600312637969844,0.0,0.0,0.04999999999999993,6.05,2.263031896728365,2.296913580246913,44.666481448229284,5.106527394840706,0.0,0.0,4.836269690250055,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,23.20187978046503,0.0,0.0,0.0,9.901064578912528,29.171185068416882,0.0,0.0,0.0,4.836269690250055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,15.912102373042611,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,37.3,10.805574978201903,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.30840717530574,0.0,9.557098765432098,8.148148148148149,7.726851851851852,0.0,-1.209876543209876,0.0,0.0,0.0,0.0,0.5,6.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,0.0,0.8747,23.1298,-4.020843 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+1599,DB08913,Radium Ra 223 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+1690,DB09104,Magnesium 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+1705,DB09129,Chromic chloride,[Cl-].[Cl-].[Cl-].[Cr+3],158.35500000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0007965582772158086,-0.004681006073951721,0.003498164936900139,0.0017284253844991326,0.0019505532691255212,0.002552247606217861,0.0010894612642005086,0.004548852797597647,0.0034944708459079266,-0.0014015142805874348,-0.00045308665721677244,0.0012209208216518164,0.001780989347025752,0.001802254468202591,0.004842556547373533,-0.004499034024775028,0.003773108124732971,-0.004988218192011118,0.0015272473683580756,0.004376429133117199,0.003580244956538081,-0.0025815905537456274,-0.0014631558442488313,0.002287250477820635,-0.003676134394481778,-0.0016683544963598251,0.0003393655933905393,-0.003955798223614693,-0.0011241203173995018,-0.0018901150906458497,-0.001543915132060647,-0.004266748204827309,0.003951443824917078,0.0010285733733326197,0.0035735541023314,0.0012727132998406887,-0.0003517436853144318,-0.003879725933074951,-0.0028188610449433327,0.0030992571264505386,0.0023639278952032328,-0.004067961126565933,-0.001337322872132063,0.002929023467004299,-0.0009046786581166089,0.0004786387726198882,0.004804897587746382,0.0036847544834017754,-0.00025512874708510935,-0.004370434209704399,-0.0011221521999686956,-0.0020586017053574324,0.0004238098335918039,-0.004142936784774065,-0.00023669979418627918,-0.0021295922342687845,0.0013545939000323415,0.001105153700336814,0.00448430422693491,-0.004697144031524658,-0.0015685639809817076,-0.0010041776113212109,-0.00028650686726905406,0.00415088701993227,-0.0007600669632665813,-0.0007227229652926326,5.170517033548094e-05,0.002113752067089081,-0.0018316148780286312,-0.0027030273340642452,-0.003935404121875763,-0.0006653114105574787,0.0030384291894733906,0.000873379351105541,-0.00409957580268383,-0.0032938290387392044,0.0009155043517239392,0.0010838330490514636,-0.003203295636922121,0.00339348497800529,0.004832194186747074,-0.0026313341222703457,-0.0036869931500405073,-0.0027233860455453396,-0.0017040299717336893,-0.004537814762443304,-0.0013888789108023047,0.0001556656789034605,-0.0029142340645194054,0.0013883891515433788,-0.004049763083457947,-0.003861114149913192,0.003385167336091399,-0.004211741033941507,-0.004367138259112835,-0.004162033088505268,0.002383510349318385,0.0006961921462789178,-0.0025354791432619095,-0.0020226575434207916,0.0,0.0,0.0,0.0,158.35500000000002,158.35500000000002,156.84706554,27.0,3.0,-0.0,3.2451124978365313,0.0,1.5421417094915446,5.084931080143392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4024675324675322,53.23519597126683,25.91185526622663,9.984433117812848,54.70127050953867,37.22109948353993,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.582164603147476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.22109948353993,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.582164603147476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-8.990499999999999,0.0,-3.544006 +1706,DB09130,Copper,[Cu],63.546,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.004660493694245815,-0.002037187572568655,0.004609524272382259,-0.00397277157753706,-1.5109938431123737e-05,0.0006378145189955831,0.00013690291962120682,0.0018975510029122233,-0.0034013940021395683,0.0036224054638296366,0.0043474966660141945,0.0017583705484867096,0.0047322772443294525,-0.004404962528496981,7.420121255563572e-05,0.004827437922358513,0.001607414218597114,-0.002439244417473674,-0.0018340286333113909,-0.003868656000122428,0.0009340229444205761,-0.002595913363620639,0.004510717466473579,0.0037083947099745274,-0.00179776712320745,-0.0007056286558508873,0.004864922259002924,0.0022077143657952547,0.0004741960729006678,0.0028928795363754034,-0.0030907667241990566,-0.0048203421756625175,-0.0028826261404901743,-0.0008411667076870799,-0.0016147043788805604,0.003078984096646309,0.002885853173211217,0.0035008019767701626,0.0027118681464344263,-0.000756976893171668,0.004004214890301228,-0.0034776635002344847,-0.0003353346837684512,0.004208454862236977,0.003773772157728672,-0.003051874926313758,-0.0009244778193533421,0.0043507590889930725,0.003718307241797447,2.4200493498938158e-05,-0.003227384528145194,-0.002226447220891714,0.0037420697044581175,0.004697849974036217,-0.0011065584840252995,0.00422654440626502,0.000780318514443934,0.0028077203314751387,0.0031455960124731064,0.0017960384720936418,-0.004033604636788368,-0.0014291395200416446,0.004710662644356489,0.0035078946966677904,-0.00037543161306530237,0.00403180718421936,-0.00040137473843060434,-0.003039244096726179,0.0027550277300179005,0.0038672236260026693,0.0019181709503754973,0.0031278892420232296,0.001059245434589684,0.00320982257835567,-0.004680695477873087,0.004968931432813406,-0.001774245291016996,-0.0018249456770718098,0.0002495442167855799,0.004009519703686237,0.002250469522550702,0.004991958383470774,-0.004983888473361731,-0.003666376229375601,0.004591173026710749,-0.004749896936118603,-0.003933296538889408,-0.0008257207227870822,-0.0007958266651257873,-0.0023729922249913216,0.002572203055024147,-0.0044195088557899,5.51762459508609e-05,0.0035207378678023815,-0.00041218355181626976,-0.004812920931726694,0.0015600427286699414,-0.004425725433975458,-0.004060768987983465,0.004235727712512016,0.0,0.0,0.0,0.0,63.546,63.546,62.9295975,11.0,0.0,0.0,0.0,0.0,0.30151134457776363,1.243163121016122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5194805194805194,1.5194805194805197,0.4444805194805197,4.21948051948052,17.964098032124472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.0025,0.0,-3.6242301 +1707,DB09131,Cupric Chloride,Cl[Cu]Cl,134.452,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.003972175065428019,-0.002233748557046056,-0.00015746551798656583,-0.0021990027744323015,0.004321270156651735,0.0027851820923388004,0.0014208026695996523,0.0018182098865509033,0.0018522149184718728,0.0036038837861269712,-0.0019827713258564472,-0.003174956189468503,-0.004296484868973494,-0.002279912121593952,0.001448392984457314,-0.0004657304671127349,0.0028237788937985897,0.003628780832514167,0.002107814187183976,0.0027758667711168528,0.0015373064670711756,-0.0027161603793501854,0.0024282329250127077,-0.00026754624559544027,-0.002874569268897176,-0.0030913902446627617,-0.0023296955041587353,0.00322365271858871,0.0008327684481628239,0.001452373224310577,-0.004571493715047836,0.0018372245831415057,-0.004517147783190012,-0.0007956347544677556,9.212793520418927e-05,0.00316110928542912,0.000653563067317009,-0.0033441544510424137,0.004968682304024696,-0.001978662796318531,-0.0015280282823368907,0.0035540952812880278,-0.0038653076626360416,-0.002306722803041339,0.0031549676787108183,0.003757043741643429,-0.0036920872516930103,-0.002039882354438305,-0.004589437507092953,0.0049818577244877815,-0.003660007147118449,-0.0007463307119905949,0.0032969738822430372,0.00298512214794755,0.004221257288008928,0.0019125893013551831,0.0010857387678697705,0.0016303479205816984,0.002542054047808051,-0.0003296921495348215,-0.002001778921112418,-0.0037609534338116646,0.0006300180684775114,0.0024484542664140463,-0.0037645327392965555,-0.0018847222672775388,-3.5460569051792845e-05,0.004454301670193672,0.0029567182064056396,0.0040533277206122875,0.0001983555412152782,0.0012580534676089883,-0.0007466778624802828,0.0037250483874231577,0.0015261361841112375,0.0038259150460362434,0.001405872404575348,0.0020238091237843037,0.0030447421595454216,0.003579112933948636,0.004870806820690632,0.0018313962500542402,0.003811395028606057,-0.00019779744616243988,0.0021715164184570312,0.0017091993940994143,0.0010900712804868817,0.0029429991263896227,-0.0008354262681677938,0.0005110266502015293,-0.0007912372821010649,-0.0021213297732174397,-0.002161390380933881,0.0020118749234825373,-0.00018063929746858776,0.004491498228162527,0.003369516460224986,-0.004921827465295792,-0.0020325141958892345,-0.002312193624675274,4.670138888888888,0.7569444444444446,4.670138888888888,0.7569444444444446,134.452,134.452,132.86730286,25.0,0.0,1.6329931618554523,2.7548875021634682,2.7071067811865475,1.057440290596218,3.5109499590714854,1.4142135623730951,0.2279211529192759,2.8192289633961884,0.0430730492253948,1.5983525841635855,0.0,0.0,0.0,0.0,1.0994805194805195,4.09948051948052,3.0994805194805197,3.099480519480521,33.71702314581309,0.0,0.0,0.0,0.0,0.0,33.329483083355385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.133467443021257,20.19601564033413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.19601564033413,0.0,13.133467443021257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.133467443021257,0.0,0.0,0.0,20.19601564033413,0.0,0.0,0.7569444444444446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.340277777777777,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.3765,11.706,-3.7685628 +1708,DB09132,Gadoteric acid,[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1,558.6460000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.4882330894470215,4.2684149742126465,-26.159568786621094,-11.44381332397461,5.943747520446777,17.875368118286133,16.699451446533203,5.374499797821045,-25.97896385192871,-9.02138614654541,-8.68185043334961,-0.6336430311203003,-7.1409478187561035,23.64459800720215,6.497114658355713,-6.944665908813477,3.9352993965148926,11.42973804473877,33.57585525512695,13.017504692077637,-3.1542751789093018,-0.8589356541633606,9.39642333984375,13.071821212768555,-1.04807448387146,11.803467750549316,-35.94828414916992,-32.38768005371094,-13.146510124206543,-3.0842831134796143,-31.668407440185547,-1.243754506111145,28.530811309814453,-12.352404594421387,12.634562492370605,2.4531655311584473,-11.503544807434082,-49.8682746887207,3.9482831954956055,-49.003623962402344,-13.155556678771973,33.399391174316406,14.883258819580078,-10.978078842163086,-24.920692443847656,2.234903335571289,43.616703033447266,14.451688766479492,5.191610813140869,-2.5775704383850098,-28.197914123535156,-13.071879386901855,2.476332664489746,24.511295318603516,33.18727493286133,6.999641418457031,-22.524648666381836,32.50420379638672,-13.816069602966309,4.545736312866211,-1.6206398010253906,-31.66115951538086,4.0808186531066895,8.914841651916504,3.2986106872558594,38.635223388671875,-1.6815510988235474,-24.544748306274414,48.58887481689453,29.593488693237305,-31.762920379638672,-13.944074630737305,14.868364334106445,-4.560276031494141,-5.786026954650879,-15.240157127380371,-16.74871253967285,2.3281545639038086,17.914478302001953,-4.641139507293701,-14.64328670501709,-23.36052894592285,-33.68455505371094,18.80436134338379,44.66849136352539,4.339626789093018,29.51042366027832,26.298160552978516,-1.4678195714950562,-17.789432525634766,-18.607908248901367,-23.361080169677734,37.37462615966797,32.5573844909668,-1.8431445360183716,-55.83879089355469,-17.157821655273438,11.603559494018555,-33.665496826171875,32.450557708740234,11.06142403818991,-1.2938611216091374,11.06142403818991,0.0,558.6460000000004,533.4460000000004,559.09134266,165.0,3.0,7.839989130415482e-06,453.03784892793067,21.104083527755577,15.93264077557868,18.20110950541078,13.150774800938818,8.86142256894865,8.86142256894865,6.6143554340410455,6.6143554340410455,4.346808054310806,4.346808054310806,2.9500496278548005,2.9500496278548005,-0.9553246753246756,28.04467532467532,14.937419788156454,13.812379504390693,200.25539033135775,34.809721131578286,0.0,0.0,0.0,0.0,45.90968457471076,24.394176107473733,0.0,0.0,0.0,0.0,0.0,71.99232046503832,24.452672269768122,79.54463760240904,23.877221151807397,0.0,19.599638923401912,0.0,0.0,78.5370768709509,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,127.12046434100095,19.178148736287287,39.94037928675891,0.0,0.0,0.0,0.0,0.0,170.65,23.877221151807397,34.4977309208094,0.0,118.47745615770984,0.0,0.0,4.899909730850478,14.699729192551434,0.0,0.0,5.106527394840706,0.0,0.0,50.16443192762331,41.92714882093975,0.0,-4.921586461745193,0.0,0.0,0.4966723798487862,0.0,0.75,29.0,1.0,12.0,0.0,1.0,1.0,0.0,0.0,0.0,11.0,1.0,13.0,8.0,0.0,1.0,1.0,1.0,-6.4577000000000035,88.41680000000004,-3.2797182 +1709,DB09133,Iothalamic 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+1713,DB09137,Technetium Tc-99m 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+1714,DB09138,Technetium Tc-99m medronate,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O,305.90621600000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,3.5152525901794434,6.248626232147217,-4.404331684112549,4.008794784545898,6.866730213165283,7.382523536682129,-7.396285533905029,1.2545664310455322,-11.74703311920166,-7.507330894470215,6.786155700683594,6.149446964263916,-5.014714241027832,9.425307273864746,-6.437929153442383,1.0611993074417114,5.00290060043335,4.992389678955078,3.681584119796753,4.675930023193359,-1.801337718963623,2.9015185832977295,8.161090850830078,2.3644192218780518,7.163622856140137,1.5922130346298218,-11.193745613098145,-3.197840690612793,-3.962754964828491,-0.853577196598053,2.395080804824829,-11.06867504119873,2.286581516265869,-4.630102634429932,5.545947074890137,-1.522562861442566,-2.0984578132629395,-1.292937159538269,-1.5377449989318848,-5.872848033905029,-0.8353214859962463,7.350557804107666,-10.758460998535156,1.8574440479278564,-1.9099476337432861,-6.121957778930664,0.8145871162414551,5.454692840576172,-3.8670003414154053,-4.597574710845947,-0.15350526571273804,-5.399933815002441,1.175809621810913,0.8835899233818054,16.432703018188477,-10.363568305969238,0.9219099283218384,10.068570137023926,-4.984861850738525,3.0588972568511963,2.4453277587890625,3.3499388694763184,1.2627516984939575,-2.3893179893493652,9.022306442260742,-3.965723991394043,1.5267491340637207,-6.347519874572754,5.950395107269287,-3.477644681930542,-8.977009773254395,5.901969909667969,7.723046779632568,6.888119697570801,-0.047052979469299316,-8.443700790405273,1.4438899755477905,1.297014594078064,1.853096604347229,-12.93913745880127,-3.370105743408203,-2.763683319091797,-6.950087547302246,8.789271354675293,-0.20459873974323273,7.42944860458374,5.712632179260254,6.107605934143066,0.767052948474884,-4.97011661529541,4.634786128997803,-4.796001434326172,8.079166412353516,1.0616493225097656,2.221456527709961,-10.674546241760254,-1.4127449989318848,13.558459281921387,-4.245255470275879,2.9333736896514893,9.546875,-5.175347222222223,9.546875,0.0,305.90621600000003,299.858216,305.86100641199994,75.0,3.0,-1.0666666095555586e-07,157.49688176536182,7.707106781186548,5.428988187978869,9.075946074469263,3.7071067811865475,1.727900647044008,5.183701941132024,1.3632316209787505,4.93822300036011,0.34641016151377546,3.117691453623979,0.21213203435596426,1.9091883092036788,0.8693506493506493,23.047663491622657,7.289905567714929,22.436204340666972,81.28188800136628,39.65612665263529,0.0,0.0,0.0,0.0,20.105364780611374,0.0,0.0,0.0,0.0,15.19152465357577,0.0,5.902998432009833,0.0,59.76149143324665,15.19152465357577,0.0,0.0,0.0,0.0,5.902998432009833,0.0,0.0,0.0,19.5736464110099,0.0,0.0,15.19152465357577,16.85538210377256,29.235461350474033,0.0,0.0,0.0,0.0,0.0,0.0,189.38,21.094523085585603,28.70374298087256,0.0,31.0577484523741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.09375,0.0,38.1875,0.0,0.0,-1.8194444444444446,0.0,0.0,0.0,-10.350694444444446,1.0,12.0,4.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,11.0,2.0,0.0,0.0,0.0,0.0,-4.8805999999999985,27.307599999999997,-3.58655 +1715,DB09139,Technetium Tc-99m oxidronate,[99Tc].OC(P(O)(O)=O)P(O)(O)=O,290.9062547,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.7349759340286255,-6.564746856689453,-5.002668380737305,4.326479911804199,7.845809459686279,5.114428997039795,-0.4837169647216797,-2.6689579486846924,0.6905449628829956,-6.38939094543457,6.510852813720703,8.143712043762207,-1.8753993511199951,3.004183530807495,-0.6257205605506897,-5.635560512542725,4.403475761413574,6.266337871551514,6.030847549438477,3.9243078231811523,2.037055015563965,3.7322049140930176,4.365241527557373,5.843932151794434,1.73305082321167,2.564345598220825,-6.1671977043151855,-2.6477808952331543,-6.00779390335083,-0.8412976264953613,4.295442581176758,-5.88307523727417,4.359277248382568,1.0553919076919556,3.4168593883514404,-1.2232630252838135,-0.3455253839492798,-2.249403238296509,0.8976340293884277,-1.2842843532562256,2.1358909606933594,8.784440040588379,-8.075623512268066,1.1471469402313232,-6.049654483795166,-0.2284160852432251,6.4774394035339355,1.7046763896942139,-0.4996369183063507,-6.489187240600586,-0.36225342750549316,-3.1042025089263916,1.2756012678146362,2.14371395111084,14.32101058959961,-1.0040711164474487,-5.896100997924805,6.482250213623047,-7.9871826171875,8.331215858459473,2.721637725830078,5.158351421356201,0.3838216960430145,3.0328705310821533,13.450679779052734,-8.431597709655762,4.098605155944824,-3.584280014038086,2.8654911518096924,-0.23734232783317566,-0.19568206369876862,2.8113880157470703,5.829473972320557,7.264032363891602,-7.3493523597717285,-0.22675210237503052,-0.4706355035305023,6.166355609893799,3.1039347648620605,-7.577338695526123,-2.9823811054229736,-0.5770469903945923,-5.236570358276367,3.8869829177856445,13.708782196044922,5.910070896148682,4.654110908508301,3.7828330993652344,-5.222718238830566,-1.1396764516830444,-2.262836456298828,-9.763060569763184,12.571149826049805,2.056562900543213,-6.800165176391602,-14.625663757324219,-1.8482495546340942,7.1715922355651855,-3.0683040618896484,5.093149185180664,9.93011574074074,-5.085841049382717,9.93011574074074,0.0,290.9062547,284.8582547,290.865130492,69.0,1.0,0.0,178.48611332922962,8.577350269189626,4.902306491626285,8.54926437811668,4.1547005383792515,1.9397450409115942,5.302837343240459,1.5245929581144415,5.266599197370875,0.6016800319118705,3.6100801914712237,0.19594845631448446,1.7635361068303603,0.9093506493506491,14.434292167320338,4.232377394580319,5.196156348425059,75.11461489673356,24.680173805850607,0.0,0.0,0.0,5.586143196832128,15.19152465357577,9.130096569862658,0.0,0.0,0.0,0.0,0.0,20.105364780611374,0.0,53.91563515632463,15.19152465357577,0.0,0.0,0.0,5.586143196832128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.19152465357577,30.266317002682737,29.235461350474033,0.0,0.0,0.0,0.0,0.0,0.0,135.29,20.777667850407898,9.130096569862658,0.0,20.105364780611374,0.0,0.0,0.0,0.0,0.0,0.0,24.680173805850607,19.86023148148148,0.0,31.962685185185187,8.195987654320987,-2.9027777777777786,0.0,0.0,0.0,0.0,-10.171682098765434,1.0,11.0,5.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,5.0,10.0,2.0,0.0,0.0,0.0,0.0,-1.3848000000000003,30.094999999999995,-3.7553518 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+1726,DB09153,Sodium chloride,[Na+].[Cl-],58.443,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.004262013826519251,-0.0007728097843937576,-0.003594877663999796,-0.0005251130787655711,-0.002876770682632923,-0.0006489072693511844,-0.004247086588293314,-3.7611207517329603e-05,0.003700122470036149,-0.0018247222760692239,0.00047559887752868235,0.0027212619315832853,0.002812269376590848,-0.0008591434452682734,-0.003990639001131058,-0.0036667294334620237,-0.0018197324825450778,-0.0030453891959041357,0.0008501235861331224,-0.0032410610001534224,0.003912114072591066,0.0030755356419831514,0.0021586292423307896,0.003139468841254711,-0.0011734595755115151,0.004304868634790182,-0.004728296771645546,-0.0023841361980885267,0.0016068273689597845,-0.0045473589561879635,0.0019321126164868474,0.0008635430713184178,0.0012653459561988711,0.002531824866309762,0.0019048956455662847,-0.0015136096626520157,-0.0010152824688702822,0.0007152064936235547,0.0014833314344286919,0.003705647774040699,-0.004638296086341143,-0.004794810898602009,0.0019392967224121094,-0.0034236505161970854,-0.001601697294972837,0.0015164600918069482,0.002844515023753047,0.0014780655037611723,-0.0033426452428102493,0.00042790992301888764,-0.0035788798704743385,-0.0005476529477164149,0.0019974252209067345,-9.97723782347748e-06,-0.0023624724708497524,-0.004507027100771666,-0.00010574331099633127,-0.001971980556845665,0.002842983463779092,0.0002225631760666147,0.0010121171362698078,0.0003650156722869724,0.0026552723720669746,-0.0011117279063910246,-0.002746929880231619,-0.0026985853910446167,-0.0012866389006376266,-0.0032074889168143272,9.485586633672938e-05,0.0027690103743225336,-0.0008051523473113775,-0.0024969999212771654,0.0020674210973083973,0.0006787408492527902,0.004952036309987307,0.0013261915883049369,-0.0006672688177786767,0.002323994180187583,-0.0005634085973724723,0.00271175941452384,0.0011778456391766667,-0.0020758004393428564,0.0006022606394253671,0.0014896307839080691,0.003529614768922329,0.0002565869071986526,-0.004789186641573906,0.00422053225338459,-0.004436243791133165,0.0049124350771307945,-0.0034891346003860235,0.0004271202196832746,-0.0023569923359900713,0.0008802319644019008,0.003543353406712413,-0.003572005545720458,0.0042455256916582584,-0.0008683715132065117,0.0026298658922314644,0.0029777016025036573,0.0,0.0,0.0,0.0,58.443,58.443,57.95862196,8.0,0.0,0.0,2.0,0.0,1.3779644730092273,4.1338934190276815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.29,10.36781984255754,2.29,0.06519379844961241,41.93497063516508,12.407033161179976,0.0,0.0,0.0,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.96431919378791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.96431919378791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.96431919378791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-5.992,0.0,-3.7979581 +1727,DB09154,Sodium citrate,[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,258.06899999999996,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,5.006906509399414,4.493246078491211,-6.331724166870117,2.1811184883117676,6.1879563331604,10.046238899230957,1.8329875469207764,3.0893659591674805,-18.07874870300293,-1.568397045135498,-3.5419490337371826,-6.43814754486084,-6.630089282989502,12.16200065612793,-0.07309788465499878,-4.892971038818359,4.581079006195068,11.661763191223145,11.577410697937012,13.531593322753906,-8.695094108581543,1.6350698471069336,-0.7927752137184143,5.689754486083984,0.7324565649032593,11.720925331115723,-23.068387985229492,-15.916211128234863,-11.88394832611084,-5.241117000579834,-10.091253280639648,-1.3820618391036987,13.937631607055664,-8.07185173034668,12.193953514099121,-5.152177333831787,-6.650759220123291,-30.27627182006836,2.0452771186828613,-17.684770584106445,-2.7163615226745605,15.759004592895508,1.9262993335723877,-1.9011518955230713,-17.304655075073242,-2.2891972064971924,23.406681060791016,11.03813648223877,-1.9815236330032349,5.281912326812744,-10.019441604614258,-8.534032821655273,0.8035967350006104,4.001626968383789,24.98302459716797,1.1090151071548462,-4.928939342498779,15.27037525177002,-12.356700897216797,-3.5805540084838867,-5.885509014129639,-10.043331146240234,-3.261706829071045,4.393618583679199,13.400750160217285,11.791747093200684,5.141981601715088,-19.3151798248291,13.532590866088867,7.662117004394531,-12.119911193847656,-4.064262866973877,8.656315803527832,8.86972427368164,-5.127986907958984,-11.480374336242676,-10.846566200256348,6.4597697257995605,8.583185195922852,-7.948412895202637,1.0079387426376343,-9.525810241699219,-12.576305389404297,7.469842910766602,18.423004150390625,5.858123302459717,15.965889930725098,15.950359344482422,-4.942705154418945,-6.76754903793335,-8.909420013427734,-9.140471458435059,15.76441478729248,13.93734359741211,0.8087390661239624,-32.282997131347656,-7.698297500610352,5.01384162902832,-9.63001823425293,20.75763511657715,10.148888888888889,-2.9745370370370363,10.148888888888889,0.0,258.06899999999996,253.02899999999994,257.97283534,74.0,0.0,-2.399999741500029e-07,238.5067183824432,10.646264369941973,9.310916900656231,15.310916900656233,5.7763801118468425,3.1125652315146635,3.1125652315146635,2.4166123604999328,2.4166123604999328,1.2535279404122095,1.2535279404122095,0.6843987247003251,0.6843987247003251,1.3699999999999997,26.039603243287402,11.45982806396906,10.519322427746012,157.46566177686378,34.809721131578286,5.601050810983688,0.0,0.0,0.0,88.6718580978238,0.0,0.0,0.0,0.0,0.0,0.0,24.780253821755714,5.969305287951849,123.48157922940213,17.90791586385555,0.0,0.0,0.0,18.442694056835705,0.0,0.0,0.0,0.0,103.99144028234593,0.0,0.0,0.0,28.61549406967994,14.383611552215466,0.0,12.841643245852019,0.0,0.0,0.0,0.0,140.62,36.350609920691255,29.703193736737582,0.0,88.6718580978238,0.0,0.0,0.0,0.0,0.0,0.0,5.106527394840706,0.0,0.0,29.99949074074074,38.92513888888889,-2.9745370370370363,-5.984444444444443,0.0,-2.7156481481481487,0.0,0.0,0.5,16.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,1.0,10.0,5.0,0.0,0.0,0.0,0.0,-14.240600000000002,29.204799999999995,-2.8485966 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+1731,DB09158,Trypan blue free 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+1732,DB09160,Technetium Tc-99m tetrofosmin,O.O.[98Tc].CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC,898.8612159999996,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-22.507539749145508,5.192623615264893,-12.727215766906738,-21.82319450378418,36.36985397338867,9.389028549194336,22.76073455810547,-11.361417770385742,-29.142663955688477,-35.32118225097656,-13.25421142578125,15.740020751953125,-27.10621452331543,31.90118980407715,-9.672731399536133,-17.32933807373047,-4.04805326461792,-0.8419237732887268,37.92487335205078,22.835519790649414,-15.562199592590332,2.3376119136810303,-46.23909378051758,5.285366535186768,14.733675956726074,3.2629241943359375,-56.51874542236328,13.200532913208008,-60.246646881103516,2.9601235389709473,-38.348602294921875,-31.676557540893555,13.435554504394531,-12.121381759643555,12.127602577209473,-29.12104606628418,-17.035621643066406,-25.542648315429688,-25.781538009643555,-24.829225540161133,-10.651884078979492,4.569202423095703,20.70821762084961,2.8629848957061768,-28.078678131103516,-4.341669082641602,24.198823928833008,19.40134620666504,-3.846303939819336,-33.190547943115234,-9.038469314575195,-18.564712524414062,31.396642684936523,-13.664321899414062,-2.9780709743499756,4.102456092834473,-3.5004498958587646,29.737060546875,-25.435012817382812,68.89533996582031,45.34721755981445,-31.879980087280273,22.773494720458984,2.371680736541748,44.59790802001953,-16.864925384521484,-5.5050506591796875,-19.96536636352539,11.018183708190918,29.66775131225586,-29.837806701660156,-25.80579948425293,17.76710319519043,41.26863479614258,-0.4061638116836548,-23.75693130493164,-2.269256591796875,22.761404037475586,-2.06002140045166,-13.07482624053955,-27.994409561157227,-44.95600891113281,-33.78105926513672,13.845890045166016,50.95817565917969,46.04534149169922,22.393959045410156,47.5023193359375,-2.0946171283721924,-29.2474365234375,-3.307474136352539,-23.48110008239746,32.4321174621582,15.035883903503418,-6.7592573165893555,-45.81610870361328,-10.673619270324707,62.95713806152344,-43.2705078125,-10.06399154663086,5.57667148187711,0.0,5.57667148187711,0.0,898.8612159999996,814.189216,898.408711408,315.0,1.0,-2.612345551802476e-07,462.1135115089804,35.765245199474194,34.23179505194327,39.66760732043349,23.555833735058734,19.07038959521143,26.659855979615546,10.941950546468899,21.675076838467877,7.512723635776974,18.16278350686153,4.611220088311329,14.918371737870908,1.9693506493506492,62.1715293484483,54.070212967332075,48.046319092289046,333.864980676845,48.84728730216312,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.686352369374042,0.0,129.33281792714007,72.96042049671472,52.85505571610334,68.9526520827745,31.686352369374042,0.0,0.0,0.0,55.38989759752498,179.65303176182175,0.0,0.0,0.0,0.0,0.0,0.0,31.686352369374042,190.60541543358448,58.00026841101177,0.0,55.38989759752498,0.0,0.0,0.0,0.0,136.84000000000003,0.0,0.0,0.0,62.74410082174815,0.0,105.7101114322067,73.94292032961505,0.0,0.0,55.38989759752498,37.89490363040039,44.61337185501688,0.0,0.0,0.0,0.0,0.0,0.0,15.135386957252035,30.423647032098998,0.12389045192837189,1.0,51.0,4.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,15.0,38.0,0.0,0.0,0.0,0.0,6.540500000000009,225.25559999999905,-2.3825352 +1733,DB09161,Technetium Tc-99m sestamibi,[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-],776.9599999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,10.883148193359375,31.906835556030273,-1.514602780342102,-14.782403945922852,-20.312713623046875,0.8198041915893555,-2.8913238048553467,-36.797882080078125,-20.64599609375,12.714816093444824,24.863941192626953,25.594104766845703,-38.825706481933594,48.813453674316406,-7.517442226409912,3.882439136505127,7.229485988616943,1.801292896270752,22.579362869262695,15.905620574951172,-19.85978889465332,23.2033748626709,-35.16048049926758,-1.7033982276916504,0.3553488850593567,-30.404375076293945,11.189605712890625,-33.49991989135742,-71.65738677978516,-8.753825187683105,-17.987621307373047,-44.45005798339844,38.19791030883789,37.987144470214844,-8.517529487609863,-20.08877182006836,-24.928598403930664,-2.2519423961639404,-37.131900787353516,-8.1094388961792,-4.437077522277832,-10.614465713500977,15.660208702087402,-16.977453231811523,-38.42394256591797,32.07825469970703,24.847318649291992,51.467201232910156,3.4503567218780518,20.174524307250977,-15.95142936706543,-12.265413284301758,32.82794189453125,-3.4326272010803223,33.03636169433594,-25.061983108520508,-6.499287128448486,52.64461898803711,-14.025640487670898,42.37579345703125,24.813838958740234,-6.695880889892578,6.627994537353516,0.30702513456344604,67.40322875976562,-40.59621047973633,-39.82453155517578,10.099135398864746,-4.820930004119873,49.18998718261719,-31.368619918823242,-11.444229125976562,8.84451961517334,29.890554428100586,-21.471965789794922,-9.007535934448242,-3.0388152599334717,28.11959457397461,-27.920185089111328,-17.842065811157227,-5.0506696701049805,-2.640306234359741,-54.05928421020508,30.08030891418457,39.3321418762207,-18.8310604095459,-6.786149978637695,46.364097595214844,-16.03316879272461,-3.7036166191101074,-40.01429748535156,-11.20734977722168,22.199886322021484,-0.21592524647712708,-27.43026351928711,-26.539941787719727,-0.6656173467636108,48.41175079345703,-2.1690046787261963,42.821250915527344,6.506597222222222,-0.2621527777777779,6.506597222222222,0.0,776.9599999999997,710.4319999999999,775.4102002520901,282.0,2.0,-8.604878018998216e-08,833.697759241361,39.727922061357845,33.75337647591143,35.611479980401995,21.727922061357848,15.034562340335306,15.034562340335306,13.680267301179512,13.680267301179512,6.074521726314641,6.074521726314641,1.5296307999816265,1.5296307999816265,-2.650649350649351,61.56170789715517,33.82795090742076,55.03780759671153,314.31627346001073,57.491253812296094,33.606304865902125,0.0,39.26853843547545,0.0,20.105364780611374,0.0,39.43282133734133,0.0,0.0,0.0,83.08484639628746,42.65878524766519,0.0,48.52654250341167,0.0,0.0,0.0,0.0,116.6911512621896,81.92732368314066,68.50289742683712,0.0,0.0,0.0,0.0,0.0,0.0,115.53362854904279,48.52654250341167,39.43282133734133,83.08484639628746,0.0,0.0,29.070076089495803,0.0,81.54,0.0,0.0,0.0,53.71166964651349,39.26853843547545,0.0,0.0,42.65878524766519,83.08484639628746,29.070076089495803,67.85399906014162,29.785833333333333,0.0,19.21916666666667,0.0,-1.5729166666666674,0.0,0.0,0.0,64.37041666666666,9.697500000000002,0.8333333333333334,49.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,13.0,12.0,0.0,0.0,0.0,0.0,7.98164000000001,195.3419999999992,-2.4782777 +1734,DB09164,Technetium Tc-99m disofenin,[99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O,449.3212547000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.1164944171905518,-5.343498706817627,-28.48558235168457,-4.485992431640625,-7.69018030166626,6.45109748840332,5.797119617462158,-1.1607626676559448,-6.818884372711182,-3.2243363857269287,-2.681495428085327,1.2014408111572266,-13.232952117919922,29.431217193603516,8.34431266784668,-17.88898277282715,8.007153511047363,0.9891631007194519,12.557806015014648,-3.985164165496826,8.432306289672852,4.65247106552124,7.618424892425537,7.5596795082092285,0.624439537525177,-3.6927905082702637,-12.254595756530762,-19.750244140625,-25.427949905395508,-9.125642776489258,-26.639379501342773,-10.748706817626953,10.901376724243164,8.01351261138916,6.645332336425781,-8.225996017456055,-8.21545696258545,-23.91798973083496,-6.282781600952148,-17.566543579101562,3.1849873065948486,23.665870666503906,14.752141952514648,-5.916891098022461,-22.4923095703125,8.40298080444336,28.83242416381836,12.237013816833496,-1.50160551071167,-31.21675682067871,-13.198235511779785,4.479760646820068,4.220174789428711,24.548131942749023,10.127920150756836,-0.08485150337219238,-5.027990818023682,30.639949798583984,-20.714874267578125,-4.410146713256836,8.51290512084961,6.017021656036377,-8.642109870910645,6.841759204864502,25.567968368530273,3.038827896118164,-6.460419654846191,-10.773926734924316,18.253707885742188,11.993330001831055,-9.441516876220703,0.7849671840667725,-5.699446678161621,-12.401585578918457,-16.45024299621582,-4.1371235847473145,-6.88594913482666,-24.766136169433594,-15.286391258239746,-16.045068740844727,5.511650562286377,-6.358827590942383,-29.086692810058594,21.80202293395996,33.34082794189453,10.105360984802246,6.749425888061523,22.099557876586914,-0.7499793171882629,-10.425511360168457,-5.764336109161377,-22.47246551513672,27.51759147644043,16.220094680786133,-8.594525337219238,-27.988140106201172,-5.2515740394592285,23.534706115722656,-16.672725677490234,14.395530700683594,12.396853741496598,-1.181018518518518,12.396853741496598,0.0,449.3212547000003,423.1132547000002,449.0904266319999,145.0,1.0,6.2499932981324255e-06,604.2186653597998,19.14589989101247,15.452421820408466,17.310525324899025,11.611968660678597,8.199697782830512,8.199697782830512,6.601683566276579,6.601683566276579,3.7223012934304642,3.7223012934304642,2.6276876583370954,2.6276876583370954,-1.7606493506493508,24.239350649350648,11.058484717005534,7.639127486497938,166.6717524258192,15.529843393687743,0.0,0.0,5.907179729351506,0.0,11.938610575903699,19.28352128306594,0.0,0.0,0.0,45.89405000414732,22.96271507571678,25.792751055294936,19.634269217737724,44.702031122508245,23.533176579938768,0.0,4.899909730850478,0.0,39.53076089108528,24.951057821744058,29.32600418877882,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,52.593024043524814,34.48897633282684,0.0,50.65766387447927,18.19910120538483,0.0,0.0,0.0,106.94000000000003,30.93530311708036,14.383611552215466,0.0,38.48593327884673,0.0,21.714198988928032,0.0,0.0,45.89405000414732,5.316788604006331,10.213054789681411,0.0,0.0,35.17640204786128,20.58611601134689,2.7020725203661717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+1735,DB09165,Technetium Tc-99m pyrophosphate,[99Tc+4].[O-]P([O-])(=O)OP([O-])([O-])=O,272.8472547,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,2.6715288162231445,5.045859336853027,-1.151207685470581,1.0529919862747192,5.133353233337402,3.2621538639068604,2.5151009559631348,2.1842308044433594,-5.118396759033203,-3.43976092338562,5.080818176269531,3.065272331237793,-5.306231498718262,3.7178759574890137,-1.0298473834991455,-3.6653714179992676,0.6558359265327454,6.478534698486328,8.691961288452148,-0.6035358309745789,-3.399822950363159,0.8983554244041443,2.735764741897583,3.0978682041168213,2.939764976501465,-1.305917739868164,-10.450420379638672,-5.361886024475098,-4.877499103546143,-3.0883917808532715,1.0662921667099,-8.037981033325195,4.375761032104492,-2.8262624740600586,4.2800517082214355,4.045773983001709,-1.354432463645935,-5.7159013748168945,1.2479569911956787,-5.879859924316406,2.530566453933716,5.623624324798584,-8.108920097351074,4.16200590133667,-5.618781089782715,-6.3413543701171875,5.55173397064209,3.1982932090759277,0.5479790568351746,-0.7901036739349365,-2.424996852874756,-5.727864742279053,6.10856294631958,-5.121634483337402,12.697898864746094,-7.9209489822387695,0.7941133379936218,7.188193321228027,-6.944122314453125,1.2827081680297852,-3.4460043907165527,7.47726583480835,0.9033758044242859,4.19790506362915,10.358206748962402,-5.138674259185791,1.0399168729782104,-2.3882246017456055,6.094238758087158,0.1638278365135193,-5.158235549926758,4.636285781860352,5.298962593078613,6.772027015686035,0.8776772022247314,-3.786923885345459,-1.0487996339797974,3.7764439582824707,7.972362995147705,-10.50855541229248,-0.9318428039550781,0.5721891522407532,-3.805803060531616,5.059432506561279,8.595669746398926,6.806595802307129,4.944606781005859,6.86013650894165,0.5148295760154724,3.07914662361145,-1.3011372089385986,-2.775041103363037,4.273375988006592,3.647836208343506,4.235496520996094,-9.789767265319824,-0.2939344346523285,7.783832550048828,-3.6118381023406982,3.9804868698120117,9.324652777777779,-5.675347222222223,9.324652777777779,0.0,272.8472547,272.8472547,272.8181803,59.0,3.0,0.0,152.04512825117834,7.707106781186548,4.1301296972561845,7.77708758374658,3.7071067811865475,1.460593486680443,4.3817804600413295,0.9760768490926884,3.4181284958347025,0.2,1.8000000000000003,0.12247448713915894,1.1022703842524306,0.9093506493506491,13.495755142432078,4.065590090695673,11.674902011640738,69.24232477590226,33.01437435049615,0.0,0.0,0.0,0.0,20.105364780611374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.645394246264342,53.119739131107515,15.645394246264342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.5736464110099,0.0,0.0,15.645394246264342,0.0,33.54609272009762,0.0,0.0,0.0,0.0,0.0,0.0,135.61,15.645394246264342,28.70374298087256,0.0,20.105364780611374,0.0,0.0,0.0,0.0,0.0,4.310631369623587,0.0,21.163194444444446,0.0,37.298611111111114,0.0,0.0,0.0,0.0,0.0,0.0,-11.350694444444446,0.0,10.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,-3.3421,16.298,-3.1186 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+1764,DB09275,Bismuth subcitrate potassium,[K+].[K+].[K+].[K+].[K+].[Bi+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O,780.6520000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,17.747453689575195,13.097644805908203,-9.613938331604004,2.4825587272644043,14.001019477844238,10.659038543701172,-2.6806516647338867,-2.3652915954589844,-34.84941101074219,0.4936561584472656,-0.2720215320587158,-8.808695793151855,-30.954404830932617,26.151233673095703,-5.771348476409912,-2.9377455711364746,14.983540534973145,27.50514793395996,15.854065895080566,38.30536651611328,-32.09430694580078,9.27108383178711,-8.49985408782959,6.612757682800293,0.044987305998802185,23.4344539642334,-34.25025939941406,-26.650392532348633,-34.23044204711914,-12.976011276245117,-14.694865226745605,-8.845065116882324,24.78676414489746,-21.377592086791992,20.159317016601562,-0.9390860795974731,-3.7728748321533203,-39.75783920288086,10.770421981811523,-25.733749389648438,-12.580815315246582,25.131338119506836,-5.459667682647705,-15.566460609436035,-30.497241973876953,7.421776294708252,39.19020462036133,24.706623077392578,2.3437206745147705,10.001204490661621,-17.05853271484375,-16.192087173461914,15.938529968261719,13.84947681427002,42.489295959472656,-5.3683366775512695,-16.4864501953125,37.7000732421875,-16.8444766998291,-10.125128746032715,-2.016622543334961,-20.184797286987305,-3.51636004447937,5.113295555114746,27.259807586669922,10.07017993927002,11.696952819824219,-34.5045166015625,18.410263061523438,24.244014739990234,-20.33428192138672,3.705015182495117,19.51961326599121,18.558635711669922,-19.662208557128906,-10.621088981628418,-18.56989860534668,17.78386878967285,15.845330238342285,-6.5487542152404785,5.878579139709473,-1.8105894327163696,-37.9726448059082,9.444429397583008,32.18516540527344,19.14952278137207,43.458335876464844,24.342266082763672,-13.649219512939453,-18.137636184692383,-19.969768524169922,-0.4656892418861389,22.013336181640625,21.73229217529297,-0.11719846725463867,-54.9114990234375,-11.882037162780762,14.96961784362793,-9.29323959350586,60.367374420166016,10.918981481481481,-3.2245370370370363,10.918981481481481,0.0,780.6520000000002,772.5880000000002,779.7903370359999,150.0,2.0,-5.0526314930193933e-08,532.9135712947765,21.292528739883945,17.991116786740232,37.08371469339827,11.552760223693687,6.186165157993233,6.186165157993233,4.758636805637767,4.758636805637767,2.463595730234005,2.463595730234005,1.3463008200490052,1.3463008200490052,5.804935064935064,57.648000448346956,29.779540834573066,30.34782375527593,412.9435291249559,69.61944226315657,0.0,0.0,0.0,0.0,283.12608836238576,0.0,0.0,0.0,0.0,11.202101621967376,25.683286491704038,35.81583172771109,0.0,326.5421167945899,62.019245558663734,0.0,0.0,0.0,36.88538811367141,0.0,0.0,0.0,0.0,297.77489369015893,0.0,0.0,0.0,73.22134718063111,28.76722310443093,0.0,25.683286491704038,0.0,0.0,0.0,0.0,286.9,72.70121984138251,69.61944226315657,0.0,283.12608836238576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.71398148148148,81.55194444444444,-6.449074074074073,-12.441111111111109,0.0,-5.875740740740743,0.0,0.0,0.5,32.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,20.0,10.0,0.0,0.0,0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+1765,DB09276,Sodium aurothiomalate,[Na+].OC(=O)CC(S[Au])C([O-])=O,368.09600000000006,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.7089027762413025,-1.903747797012329,-3.539504051208496,2.5455374717712402,4.712108612060547,2.4518392086029053,1.0423994064331055,0.9568449854850769,-5.181820392608643,-1.9055473804473877,-0.18220391869544983,-3.8520865440368652,-1.8901551961898804,1.7107751369476318,-3.1672680377960205,-1.4471087455749512,1.1721752882003784,-0.8837354183197021,-0.5632054805755615,6.354903697967529,-7.830511093139648,-0.21208301186561584,-1.10776948928833,-3.0038070678710938,-0.28165945410728455,2.0005879402160645,0.3553500771522522,-2.617757558822632,0.6303954124450684,3.3394339084625244,-1.1616935729980469,-1.1872507333755493,1.288419485092163,1.1773481369018555,-2.0847842693328857,-1.2199240922927856,-2.3100383281707764,-7.656742095947266,0.8013302683830261,-3.7873661518096924,-0.7389373779296875,3.4230306148529053,-3.2964229583740234,-0.7553243637084961,-3.296659231185913,3.693146228790283,1.7072770595550537,2.6858861446380615,-0.9084044694900513,0.028735961765050888,0.7286574840545654,-4.2224273681640625,3.1370089054107666,0.24751809239387512,7.117155075073242,-2.8127171993255615,-1.202197790145874,2.224074363708496,-2.513014793395996,-1.0326374769210815,-0.7417219877243042,-3.509716272354126,-0.9619815349578857,-0.6076692342758179,3.553056001663208,1.8799731731414795,2.5802786350250244,0.5396624803543091,2.4927918910980225,5.584723949432373,-1.569338321685791,0.4716346263885498,2.256969451904297,-2.4525418281555176,-3.5973641872406006,1.246798038482666,-2.324610471725464,-2.6615560054779053,1.652105450630188,-1.677987813949585,4.039796829223633,-2.3464417457580566,-4.011439323425293,6.740882396697998,-0.18030008673667908,3.9031994342803955,0.6171403527259827,5.635225296020508,-7.6729607582092285,0.049601636826992035,-4.777225017547607,-2.8203158378601074,4.722751140594482,2.6592204570770264,-5.8005499839782715,-12.773337364196777,-1.2018120288848877,9.112910270690918,-5.132259368896484,3.3388099670410156,10.061851851851852,-1.3380555555555553,10.061851851851852,0.0,368.09600000000006,364.0640000000001,367.939367588,62.0,0.0,0.0,153.02748440752183,8.146264369941973,5.666175152309346,10.649137108749896,4.574586062669973,2.245249800472572,5.616204660929053,1.4766071297323597,3.719698892595927,0.7086928872206603,3.0885741974668934,0.2960709249965123,1.7139467098213808,1.0302597402597407,14.548630825916108,7.667611324208873,7.392898526126248,100.9056477544873,0.0,0.0,0.0,0.0,0.0,101.93601413215565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.09954635909608,21.165708120151383,0.0,0.0,0.0,11.670759652908185,0.0,0.0,0.0,0.0,34.66381342744864,0.0,0.0,9.227097544247684,22.29507600072658,29.329205536806725,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,77.43,23.609370228811883,14.69560176298435,0.0,29.557286032607934,0.0,9.227097544247684,0.0,0.0,19.740131168663083,0.0,5.106527394840706,0.0,1.9004166666666669,20.02429012345679,17.25756172839506,0.0,-2.468657407407407,0.0,-0.3993055555555556,0.0,0.9079166666666665,0.5,11.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,7.0,4.0,0.0,0.0,0.0,0.0,-4.221399999999998,28.638799999999993,-2.994618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+1766,DB09277,Choline C 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+1767,DB09278,Activated 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+1779,DB09314,Technetium Tc-99m 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+1781,DB09316,Thallous Chloride,[Cl-].[Tl+],239.836,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.00278293015435338,0.0007798392907716334,-0.002436863025650382,-0.0038138246163725853,-0.0015298464568331838,-0.0013185609132051468,-0.00023060321109369397,-0.0038520784582942724,0.0035448316484689713,-0.0034950212575495243,-0.0016041637863963842,-0.0018877381226047873,-0.002688469598069787,0.004907695110887289,-0.0026145088486373425,0.0036185327917337418,0.0030097111593931913,0.002300351858139038,0.0002581856388133019,-0.0038060054648667574,0.0030581671744585037,0.0021559284068644047,2.047603265964426e-05,0.0021771127358078957,-0.003205689834430814,-0.002717455616220832,-0.0015883275773376226,0.0012982126791030169,0.002459433628246188,-0.0028651347383856773,-0.001957263797521591,0.0048805600963532925,-0.0030343455728143454,-0.0006854884559288621,0.0023377500474452972,-0.0013319654390215874,-0.00014357705367729068,0.0029579373076558113,-0.0022034398280084133,0.0013636337826028466,0.002994909882545471,-0.003549095243215561,0.0019754141103476286,-0.002838592045009136,-0.004767080303281546,-0.002563247224316001,-0.000653365976177156,0.003993529360741377,0.004223909694701433,0.0038769154343754053,-0.002705735620111227,0.004546201787889004,-0.0045503657311201096,0.003403660375624895,0.0033780273515731096,-0.0007656054804101586,0.000227941112825647,-0.0017820005305111408,-6.387884059222415e-05,-0.0010806836653500795,0.004342148080468178,0.0042201559990644455,0.003403886454179883,0.0021667378023266792,-0.0036702801007777452,0.00489782402291894,-0.0013584558619186282,0.004330398980528116,0.0007322120945900679,-0.003392323385924101,-0.0033061050344258547,-0.0031433694530278444,-0.0038959968369454145,0.002991211134940386,0.0020563695579767227,0.0021837297827005386,0.004252153914421797,-0.0038876074831932783,-0.0018677281914278865,0.003916211426258087,-3.188861956004985e-05,-0.0038098078221082687,0.004608097020536661,0.001925974851474166,0.001225875923410058,0.0021650195121765137,0.004629159811884165,-0.004971293732523918,-0.002025341149419546,-0.002504427684471011,-0.0032920094672590494,0.00476048281416297,-0.0009882445447146893,0.0005993387312628329,0.0032229891512542963,-0.0011556318495422602,-0.002031066920608282,0.004146929830312729,0.0041221934370696545,0.002202922012656927,0.0,0.0,0.0,0.0,239.836,239.836,239.94328018,10.0,2.0,0.0,2.0,0.0,0.955314742198853,6.200121470217903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.212077922077922,10.698572486120135,2.2120779220779228,0.03710738741596996,39.804122586014735,12.407033161179976,0.0,0.0,0.0,0.0,27.298785494994465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,27.298785494994465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,0.0,0.0,0.0,27.298785494994465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.70581865617444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-3.3768000000000002,5.754,-4.0046854 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+1783,DB09320,Procaine benzylpenicillin,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,570.7120000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-20.154190063476562,-15.97004508972168,-36.17868423461914,-23.931167602539062,16.636049270629883,23.54934310913086,13.356799125671387,-30.38330078125,-26.425451278686523,-1.1506595611572266,7.014342308044434,1.9507324695587158,-62.43862533569336,39.4990119934082,-2.859095335006714,-14.304008483886719,12.691666603088379,5.843814849853516,20.592451095581055,44.584938049316406,15.094416618347168,41.98337173461914,-11.874588012695312,12.54117488861084,-26.765731811523438,10.060483932495117,-27.951562881469727,-15.34965991973877,-21.856224060058594,-3.037736415863037,-18.37525177001953,-44.92701721191406,27.463911056518555,-10.633133888244629,0.651505708694458,26.19729232788086,3.0300915241241455,-33.53565979003906,-15.439867973327637,-26.775074005126953,9.5194091796875,19.7102108001709,8.284963607788086,-12.99954891204834,-31.361778259277344,-1.3682786226272583,37.8131217956543,19.175138473510742,-1.1993887424468994,-45.593326568603516,-24.131046295166016,-5.900912761688232,38.83005905151367,17.67435073852539,4.213160037994385,-9.876694679260254,-9.594659805297852,81.34575653076172,-31.979982376098633,2.640214443206787,-17.057981491088867,-5.734938621520996,-32.0001335144043,1.8309966325759888,26.27875328063965,-33.25665283203125,6.927034378051758,-17.553970336914062,13.371923446655273,45.61389923095703,-20.864065170288086,22.17414093017578,-30.13306427001953,3.2586326599121094,-48.21390914916992,-1.2512469291687012,-10.916482925415039,-41.63167953491211,-17.10317039489746,-21.46989631652832,-5.01498556137085,-33.26622772216797,-65.6786880493164,42.20225143432617,35.37339782714844,21.24081039428711,16.33527183532715,28.289112091064453,-23.811193466186523,-17.538400650024414,6.540124416351318,2.5185341835021973,29.513166427612305,3.6116793155670166,-6.921889305114746,-40.3508186340332,16.148937225341797,28.88496971130371,-29.32715606689453,27.30474090576172,12.26831884605694,-1.0070258455769816,12.26831884605694,0.2021415186444946,570.7120000000003,532.4080000000004,570.2512059360001,216.0,0.0,2.3202044944407947e-07,1186.7701951327776,29.449018510446816,23.332217934680926,24.148714515608653,18.977601392990213,13.291497096862633,14.171149908117528,10.09051635878996,11.861401498162513,6.880410751483954,8.451941346331429,4.660949329081273,6.286345918690601,-3.5699999999999994,30.96426010733954,13.669588484226564,7.541339206787191,238.77307974504475,30.69366589151023,24.06443643577758,0.0,11.814359458703011,0.0,11.938610575903699,9.589074368143644,9.589074368143644,0.0,11.761884949391115,44.179309741689295,56.76590697674983,16.979165133813698,11.984273114623004,29.021539084928037,41.20224125868138,0.0,15.116608065707286,0.0,56.32034734617072,31.97481865941283,65.72420659954848,0.0,0.0,11.050456081168516,5.687386274683562,0.0,11.761884949391115,87.10504499788127,25.54129612894152,0.0,43.61638896622831,54.59730361615449,0.0,0.0,0.0,142.27,22.80000939946533,24.284676131127995,0.0,29.578359182549608,17.857719730893475,25.19772070943472,16.661794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+1784,DB09321,Zinc oxide,O=[Zn],81.389,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.002801797352731228,0.00039035335066728294,-0.0014990440104156733,-0.003349022939801216,0.004612547345459461,0.0012231639120727777,0.0026913804467767477,-0.0008083001594059169,0.0034487806260585785,0.002643551444634795,0.0016383605543524027,-0.004509808029979467,0.0014775265008211136,0.002523074857890606,0.004200463183224201,-0.001681252266280353,0.0028910015244036913,0.0046067857183516026,0.0024067587219178677,-0.003131675533950329,-0.0007890057750046253,0.00011136067769257352,0.00320197781547904,0.0021209761034697294,-0.00018598443421069533,-0.0004026165697723627,-0.0020398625638335943,0.0012191742425784469,0.004942989908158779,-0.003873710287734866,0.0005148753989487886,0.004627457819879055,0.004120058845728636,0.004966897889971733,-0.0029199658893048763,-0.002168493578210473,-0.004689915105700493,-0.0020821643993258476,-0.00019411827088333666,-0.004889997188001871,-0.0014121505664661527,0.0031421477906405926,0.001494561554864049,0.0015619350597262383,0.00206315447576344,0.003455094527453184,0.004939710255712271,-0.0040185535326600075,-0.002690059831365943,0.003072870196774602,0.0005046513397246599,0.004336814396083355,-0.004442975856363773,0.004622408654540777,0.002278118161484599,0.0032635561656206846,-0.0019613357726484537,0.000809062272310257,0.0015515181003138423,0.0037624225951731205,0.0008102984866127372,-0.002191056963056326,-0.0018915960099548101,-0.0039746761322021484,0.00460224412381649,0.001065035816282034,-0.0012501789024099708,0.0009670889703556895,-0.004566901363432407,0.0029470764566212893,-0.0036411217879503965,0.0023572873324155807,-0.0027696057222783566,-0.002404846018180251,-0.0032177306711673737,0.0009920018492266536,0.004322410561144352,0.0005465681897476315,-0.0009623714140616357,0.001619282877072692,-0.0038532509934157133,-0.003915401175618172,0.003994218073785305,-0.0018917610868811607,0.0035819741897284985,-0.0017000369261950254,0.004415255505591631,0.0031214794144034386,0.002056367928162217,-0.004016942344605923,-0.002216588007286191,0.0007343513425439596,-0.0046437690034508705,0.0032189779449254274,-0.0006172502180561423,0.0032246108166873455,-0.0037938947789371014,0.000682629004586488,-0.002578666200861335,-0.0035415664315223694,8.375,0.125,8.375,0.125,81.389,81.389,79.92405682,8.0,0.0,2.0,2.0,2.0,1.1153550716504106,4.08248290463863,1.0,0.2886751345948129,1.5000000000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.42337662337662335,2.423376623376623,1.4233766233766239,0.7853398135606725,22.60496136211111,0.0,0.0,0.0,0.0,0.0,21.826562865980836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.826562865980836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.826562865980836,0.0,0.0,0.0,0.0,0.0,0.0,17.07,0.0,0.0,0.0,18.253308106520606,0.0,0.0,0.0,0.0,0.0,0.0,3.5732547594602297,8.375,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-0.1213,0.6865,-3.9498901 +1785,DB09322,Zinc sulfate,[Zn++].[O-]S([O-])(=O)=O,161.45299999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.12570059299469,-0.2038891315460205,-0.3835076093673706,1.279706597328186,1.2959107160568237,1.4877227544784546,0.4631272256374359,-1.129033088684082,-2.389946222305298,1.4381439685821533,0.29066675901412964,-1.9023380279541016,-3.0442872047424316,1.4775729179382324,-1.6945892572402954,0.35736459493637085,1.1781299114227295,1.4920525550842285,2.4915084838867188,0.350261926651001,-0.4791204333305359,1.3177900314331055,0.8018303513526917,0.3314075469970703,-0.5753917694091797,1.3165887594223022,-1.2502456903457642,0.9329164028167725,-1.975130558013916,0.12259823083877563,-2.110124111175537,-0.5441089868545532,0.2708825469017029,0.0960279256105423,1.2647525072097778,-0.9550329446792603,0.9137673377990723,-1.679508924484253,0.3948920667171478,-0.5948370695114136,0.5125095844268799,1.203052043914795,-2.9737420082092285,-0.728317141532898,-1.4361631870269775,0.9891841411590576,3.2321484088897705,2.3389899730682373,-0.15168461203575134,-0.05247589945793152,-0.18020915985107422,-2.387727975845337,1.1431388854980469,0.5176595449447632,3.3243556022644043,0.007853880524635315,-1.574692964553833,3.685535430908203,-1.7237863540649414,0.38144999742507935,0.06644117832183838,-1.5576441287994385,-0.4795300364494324,0.323661208152771,1.9714412689208984,-0.351986825466156,0.2998914122581482,-1.5662611722946167,1.4263182878494263,3.1015989780426025,0.7251293063163757,0.7469280958175659,1.3462374210357666,1.323754072189331,-0.015932634472846985,-2.986435890197754,0.9620789289474487,-0.34371712803840637,0.06897075474262238,-0.31513920426368713,0.1758040189743042,0.052645742893218994,-4.039461612701416,1.5022075176239014,3.34928560256958,0.8422185182571411,1.1980016231536865,2.2820558547973633,0.11704939603805542,-1.289390206336975,-0.951273500919342,-0.7544455528259277,1.3586957454681396,0.09379308670759201,-0.1047872006893158,-3.2010436058044434,0.3900955617427826,1.2954758405685425,-1.3649733066558838,1.2826952934265137,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,161.45299999999997,161.45299999999997,159.88087168,32.0,0.0,0.0,90.7164928725825,4.5,2.748348233505863,6.531972647421808,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,0.4933766233766232,9.705182360074453,2.6305334691955933,225.27163146815272,47.88951059429245,9.105499747380728,0.0,0.0,0.0,0.0,19.477968898871303,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,37.00126563058096,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,29.87696948052091,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,19.477968898871303,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-1.3405,10.4746,-4.385686 +1786,DB09324,Sulbactam,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,233.24499999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,6.00722599029541,-14.879232406616211,-2.007098436355591,-7.447478294372559,-7.38766622543335,-0.8848451375961304,-3.787036657333374,-7.90393590927124,-4.569741249084473,-2.66923451423645,0.5947909355163574,-11.401717185974121,-9.664447784423828,18.088932037353516,-2.035827875137329,-5.741845607757568,4.715074062347412,0.012779027223587036,-2.917306423187256,5.726918697357178,-2.771397590637207,14.569571495056152,2.940788745880127,11.834809303283691,-4.5231709480285645,-0.3046102225780487,-15.484591484069824,-5.414704322814941,-11.421034812927246,-6.544416904449463,-8.023372650146484,-6.523134231567383,9.097341537475586,0.6613476276397705,6.4218220710754395,-8.479010581970215,4.2774763107299805,-3.3371803760528564,-0.29504311084747314,-15.287942886352539,0.02691417932510376,5.482870578765869,-6.299569129943848,-4.398856163024902,-24.951642990112305,13.511076927185059,13.988428115844727,6.0763092041015625,-4.619993209838867,7.165584087371826,-6.244268894195557,0.3723357617855072,8.837273597717285,14.55943489074707,1.9235336780548096,6.019466876983643,-7.481255054473877,12.46552562713623,-19.384965896606445,5.473196983337402,-0.32613903284072876,3.28909969329834,-0.8759230375289917,14.59019660949707,11.097105979919434,-13.429082870483398,4.988285064697266,-12.214756965637207,0.9701330661773682,14.560627937316895,-9.165521621704102,-5.75432014465332,-13.547791481018066,10.975187301635742,-1.7425495386123657,-6.8209147453308105,0.3689468502998352,-1.9419498443603516,8.068587303161621,6.211414337158203,7.8799262046813965,-4.529707908630371,-19.69767951965332,0.8934304714202881,11.22237491607666,1.9828622341156006,3.9246809482574463,21.03352928161621,-5.202146053314209,-3.9570837020874023,2.34840726852417,-8.012121200561523,14.252312660217285,8.366850852966309,7.519185543060303,-6.243489742279053,9.16629409790039,-5.3573832511901855,6.785223007202148,14.692639350891113,11.879212962962963,-3.5684722222222223,11.879212962962963,0.08775462962962988,233.24499999999998,222.15699999999998,233.035793452,84.0,0.0,2.5715224627809725,451.6524873640714,11.593858127134677,8.29747596288503,9.113972543812757,6.709230991019562,4.484171354665686,6.030490832587248,4.349015967766058,7.03538518977708,3.2095621755655994,6.009592689819776,2.228282988536023,4.355376298653307,-1.11,10.409231922840476,2.520200086547386,0.9606841030180705,86.78469352582083,10.006437125691184,11.4157136421167,9.837253136417502,5.907179729351506,0.0,5.969305287951849,4.794537184071822,13.212334168400758,0.0,0.0,0.0,13.847474399381248,0.0,11.167844076143568,23.113398747313287,21.713738153720858,0.0,4.899909730850478,0.0,36.431032117641514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.46345522265773,19.426327504561144,0.0,20.268296022307258,0.0,0.0,0.0,0.0,91.75,37.87647424905512,18.00687135247258,0.0,6.4208216229260096,0.0,4.899909730850478,13.847474399381248,0.0,0.0,0.0,5.106527394840706,22.351342592592594,0.0,23.15252314814815,8.033078703703703,0.0,-1.6660416666666666,-1.2557870370370374,-0.08775462962962988,2.70777777777777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+1787,DB09325,Sodium 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+1788,DB09326,Ammonia 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+1810,DB09374,Indocyanine green acid 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+1813,DB09380,Sodium chromate Cr-51,[Na+].[Na+].[O-][51Cr]([O-])(=O)=O,160.9207674,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.36972469091415405,-0.049851540476083755,-0.7157638072967529,-0.23911696672439575,-0.393090158700943,0.31173181533813477,0.3426920175552368,-0.6686441898345947,-1.146441102027893,0.20184017717838287,1.0661334991455078,0.6749811768531799,-1.1264622211456299,1.922441840171814,-0.7626749277114868,-0.5667517185211182,0.17714156210422516,0.13024672865867615,0.995092511177063,1.246412992477417,-0.9214142560958862,0.5590206980705261,-0.7658176422119141,0.19688630104064941,-0.6648150682449341,-0.30706995725631714,-0.13939309120178223,-0.09788081794977188,-2.129058837890625,-0.6192101836204529,-0.7146556973457336,-0.9748149514198303,0.29119592905044556,0.08452620357275009,0.301081120967865,-0.4322429895401001,-0.7070798873901367,-0.8029681444168091,-0.06108975410461426,-1.5110855102539062,0.591963529586792,0.8325855135917664,-0.29706111550331116,-0.5750101804733276,-1.2527475357055664,0.68401038646698,0.7445510625839233,0.9382690787315369,0.17309671640396118,0.014799380674958229,-0.47399699687957764,-0.4725443124771118,0.6429935693740845,1.0075346231460571,1.2293099164962769,-0.4893817901611328,-0.4666250944137573,2.1521143913269043,-0.678989827632904,0.7329140305519104,0.26202529668807983,-0.568274974822998,0.3247293531894684,-0.22399935126304626,1.4739876985549927,-0.846711277961731,0.05100825056433678,-0.5846787691116333,0.6719473600387573,1.473253607749939,-1.172964334487915,0.33487972617149353,0.309882789850235,1.029905080795288,-0.5291199684143066,-0.7188088893890381,0.27242788672447205,0.5706976652145386,-0.28592565655708313,-0.015459287911653519,0.2844551205635071,-0.5804540514945984,-2.1614201068878174,0.7076578140258789,2.1743838787078857,1.011296033859253,0.3464866876602173,1.7779291868209839,-0.4655766785144806,-0.5289756059646606,-0.2551920711994171,-0.5659778714179993,0.9216700792312622,0.4963865578174591,-0.012671944685280323,-2.312002420425415,0.7315256595611572,1.3233697414398193,-0.7802864909172058,1.4183127880096436,8.59375,-5.75,8.59375,0.0,160.9207674,160.9207674,160.90396444,32.0,0.0,-7.999999835000003e-08,92.8582023226588,4.5,4.041241452319316,9.316243984915799,2.0,0.6666666666666669,2.7487370837451075,0.40824829046386324,1.6832508230603467,0.0,0.0,0.0,0.0,2.052467532467532,16.023596635753755,6.176653068884537,70.02309903642441,87.2627136154556,0.0,0.0,0.0,0.0,0.0,88.65131443283265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.65131443283265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.43093221321782,0.0,0.0,0.0,0.0,21.220382219614834,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,13.61367886811811,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,15.923063499498673,34.375,-5.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-8.610100000000001,1.373,-3.3537376 +1814,DB09383,Meprednisone,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,372.4610000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-31.283111572265625,23.589094161987305,-18.071582794189453,11.503301620483398,-1.7935625314712524,4.657425403594971,12.317699432373047,0.1962767243385315,-19.901626586914062,30.580549240112305,45.901031494140625,45.57000732421875,-17.937591552734375,36.02466583251953,-9.042939186096191,-10.812268257141113,26.490686416625977,29.09426498413086,33.94818878173828,27.407094955444336,-2.2419915199279785,23.92877960205078,-13.77001953125,-8.562074661254883,-12.750667572021484,3.021183967590332,-16.913753509521484,11.333717346191406,-51.8228645324707,-28.727136611938477,-21.116260528564453,-10.176289558410645,-15.67070484161377,1.2184065580368042,14.171749114990234,17.262859344482422,-12.16339111328125,-47.94853210449219,-18.8408145904541,-39.54023361206055,2.3907670974731445,20.405963897705078,9.024042129516602,-45.91920852661133,-30.288867950439453,4.614137649536133,31.88863754272461,2.9679770469665527,-3.8372058868408203,-8.90618896484375,3.1797714233398438,25.155658721923828,17.674823760986328,21.213306427001953,26.66029930114746,-2.353595495223999,-11.04971981048584,46.4083251953125,4.0837249755859375,-12.743844032287598,14.218891143798828,-20.812589645385742,-4.366759300231934,14.799001693725586,37.614376068115234,-28.176990509033203,-0.33279818296432495,-15.743268013000488,19.60624885559082,42.77222442626953,-17.603660583496094,2.9584317207336426,16.200679779052734,8.995115280151367,-34.03853225708008,20.769357681274414,-11.294168472290039,-4.7734599113464355,-2.6057066917419434,-16.927648544311523,25.19405746459961,-19.927783966064453,-21.87006187438965,4.2642011642456055,43.78630065917969,19.324134826660156,-6.3724799156188965,20.896944046020508,9.244518280029297,2.695253849029541,15.298962593078613,-18.22614860534668,12.088318824768066,-1.4132187366485596,-15.55906867980957,-16.629512786865234,26.219491958618164,28.256858825683594,-7.988194465637207,26.250947952270508,13.392411659108088,-1.6642481051062399,13.392411659108088,0.021825934415445225,372.4610000000002,344.2370000000001,372.1936739959999,146.0,0.0,1.7897664579988155,794.524850229272,19.77565640300939,16.196157852651627,16.196157852651627,12.591224926280432,9.927916779175426,9.927916779175426,9.519641921171296,9.519641921171296,8.407071266068849,8.407071266068849,7.078743732349959,7.078743732349959,-1.59,18.75848483158993,5.708216565015799,2.155726254008037,159.0735385561962,10.213054789681411,17.991177721861547,11.566489892729878,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,32.42033623597502,49.16822322092997,23.168708607880962,0.0,24.596666341896878,17.34973483909482,0.0,0.0,34.501605123439134,52.0555489017596,6.606881964512918,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,39.77072240427283,14.383611552215466,34.501605123439134,46.454498090775914,23.80116485057091,0.0,0.0,0.0,91.67,28.821158660655104,24.596666341896878,0.0,41.658935700301456,6.4208216229260096,18.414747775921285,0.0,12.152040213667762,26.847231705905752,0.0,0.0,0.0,0.0,37.752710720347686,20.848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+1815,DB09389,Norgestrel,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,312.45300000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-8.679738998413086,3.7731900215148926,-12.130297660827637,-3.6419363021850586,10.457311630249023,14.431180953979492,8.101863861083984,-11.297235488891602,-5.1257829666137695,10.779404640197754,14.079689979553223,8.463815689086914,-14.548486709594727,22.461353302001953,-14.27803897857666,-9.415301322937012,11.21842098236084,6.811588764190674,18.796785354614258,19.349224090576172,10.518863677978516,13.876083374023438,-4.4360127449035645,5.657978057861328,7.323220252990723,9.974859237670898,-6.243772029876709,-2.254645824432373,-9.152645111083984,-3.9597182273864746,-17.053159713745117,-5.492250442504883,6.678286075592041,-8.28055191040039,10.12941837310791,-4.153267860412598,-16.720703125,-19.420358657836914,-16.555255889892578,-17.041038513183594,11.764317512512207,6.9989237785339355,3.222841501235962,-10.247642517089844,-9.987052917480469,7.153029918670654,20.25994300842285,12.542007446289062,-7.118459224700928,-28.536623001098633,-1.299932599067688,8.685667037963867,13.205657005310059,17.367023468017578,25.253183364868164,1.550369143486023,3.448580265045166,29.500268936157227,-10.455129623413086,-12.133397102355957,-5.972033977508545,7.359363555908203,-11.869394302368164,-9.250777244567871,24.498310089111328,-2.3673441410064697,9.352509498596191,-3.0100643634796143,-1.6509798765182495,7.94773006439209,-5.6649909019470215,8.84182071685791,-8.619257926940918,9.81163501739502,-10.139541625976562,-3.3696341514587402,-4.853987693786621,-9.477620124816895,-9.947908401489258,-14.885102272033691,-2.59684419631958,-15.913537979125977,-25.41297721862793,10.985603332519531,18.00501251220703,28.34218978881836,-5.730169296264648,17.100988388061523,0.37627267837524414,-12.975435256958008,1.3740570545196533,-6.859991073608398,13.596955299377441,11.758390426635742,-8.15787124633789,-18.68501091003418,18.38816261291504,10.610725402832031,-11.820218086242676,-1.0475993156433105,11.750304590040791,-0.8928235491727552,11.750304590040791,0.06089234536407151,312.45300000000003,284.229,312.208930136,124.0,0.0,1.6711962826978068,597.4530522903293,16.242276208189782,14.183524531780508,14.183524531780508,11.043772185574868,9.478973511964345,9.478973511964345,8.395265548761222,8.395265548761222,8.018385648348152,8.018385648348152,6.960309850253209,6.960309850253209,-1.07,15.457260686118481,5.214170225517998,1.9555471707233982,139.2801469135596,5.106527394840706,5.601050810983688,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,6.423349895620259,18.417276048615534,81.11421727488754,11.83581209232279,0.0,9.901064578912528,5.783244946364939,0.0,0.0,29.08661465404235,70.31218261700842,0.0,11.64912463690315,0.0,12.343784214475903,0.0,0.0,0.0,0.0,16.490823152189336,4.794537184071822,41.43039886851825,64.71113180602472,11.64912463690315,0.0,0.0,0.0,37.3,5.601050810983688,9.901064578912528,0.0,5.41499046939678,29.45486913101051,44.94575136048208,18.414747775921285,0.0,6.076020106833881,12.844171518546268,6.423349895620259,0.0,0.0,11.750304590040791,11.11098243502329,0.4737905879944577,5.73065213924183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+1816,DB09394,Phosphoric acid,OP(O)(O)=O,97.99399999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.13711504638195038,-0.14766453206539154,-1.0232789516448975,-0.2627373933792114,0.2202863097190857,1.2099107503890991,0.4315585196018219,-0.8233233690261841,0.1903124451637268,-1.0786325931549072,0.48953336477279663,0.6089749932289124,-0.039746273308992386,-0.14565180242061615,0.14390210807323456,-0.5496212840080261,0.47855979204177856,0.7909311056137085,0.5819125771522522,-0.11105675995349884,0.2028600126504898,0.8398077487945557,1.1179393529891968,0.19032864272594452,0.3492945432662964,-0.14958438277244568,-0.9097257852554321,0.06488087028265,-0.6835124492645264,-0.03285965323448181,0.19842930138111115,-0.42444366216659546,0.05812983959913254,-0.025042489171028137,-0.14497916400432587,-0.5230628848075867,-0.7040948867797852,-0.6837258338928223,-0.15032102167606354,-0.029398063197731972,-0.3382304310798645,0.9892602562904358,-0.10556235909461975,-0.060847021639347076,-0.618104875087738,0.2895185947418213,0.7226460576057434,0.3245909512042999,-0.015698935836553574,-0.06253264844417572,-0.3344849944114685,-0.4386206865310669,-0.3663911521434784,0.08793098479509354,1.166085124015808,-0.22216396033763885,-0.46745073795318604,0.9134839177131653,-0.6718844771385193,0.8443542718887329,0.8012765049934387,0.5519515872001648,0.08712764084339142,1.0073342323303223,0.9108458161354065,-1.0069266557693481,0.20004959404468536,-0.22856931388378143,0.7793529033660889,0.49213042855262756,0.3697959780693054,-0.13302534818649292,0.813582181930542,0.7390140891075134,-0.7565696239471436,-0.09223347157239914,-0.7951682806015015,-0.08788886666297913,0.5399649739265442,-1.230302333831787,0.3793615400791168,-0.3970559239387512,-0.6758951544761658,0.45344072580337524,0.9471230506896973,0.4833999276161194,-0.12137196213006973,0.5133978724479675,-0.7115417718887329,-0.6972289681434631,-0.12323667854070663,-2.251973867416382,1.0117415189743042,0.8706133961677551,-0.38399559259414673,-1.11884343624115,-0.05187153071165085,0.8970546126365662,-0.2617734670639038,0.6054053902626038,8.881944444444445,-4.638888888888889,8.881944444444445,4.638888888888889,97.99399999999999,94.97,97.97689520600001,32.0,0.0,3.472066495600119,49.78353986569365,4.5,2.1971026724636946,3.091529863463611,2.0,0.7825741858350553,2.347722557505166,0.5132771315782925,1.5398313947348776,0.0,0.0,0.0,0.0,0.11000000000000004,5.109999999999999,1.0648297577687837,1512.2422314049581,28.30662084449607,14.680234808257424,0.0,0.0,0.0,0.0,7.822697123132171,0.0,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,14.680234808257424,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,77.75999999999999,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.881944444444445,0.0,21.5625,0.0,0.0,0.0,0.0,0.0,0.0,-4.638888888888889,0.0,5.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,5.0,0.0,0.0,0.0,0.0,0.0,-0.9286000000000001,14.2629,-9.801164 +1817,DB09395,Sodium acetate,[Na+].CC([O-])=O,82.03399999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0026725134812295437,-0.0025990037247538567,-0.00036268820986151695,2.728939762164373e-05,-0.0018652938306331635,-0.0010076219914481044,-0.002857882296666503,-0.002853392157703638,0.0043496317230165005,0.0045601543970406055,-0.002503653522580862,0.0022863666526973248,-0.0016891624545678496,0.0018885344034060836,-0.003063885262235999,-0.003832910442724824,0.0010335521074011922,0.0014464083360508084,0.0019379951991140842,0.00327388197183609,-0.002434778492897749,0.003082484006881714,0.0016005898360162973,0.0002791393199004233,-8.3060389442835e-05,0.003966288175433874,-0.0024707603733986616,0.0032237174455076456,0.003252854570746422,-0.0011181524023413658,-0.0005677577573806047,0.0019571506418287754,0.001501425402238965,-0.0036756352055817842,-0.0005489400355145335,0.00010991548333549872,0.0003702292451635003,0.004174995236098766,0.003170061158016324,0.002927936613559723,0.003280892502516508,-0.004846090916544199,0.0038663644809275866,-0.002357928780838847,-0.004209253471344709,0.00081107288133353,-0.0011524591827765107,0.0004427660896908492,-0.0022228697780519724,-0.0026124585419893265,-0.002449261723086238,0.0042006815783679485,-0.002275898354128003,-0.002278390107676387,0.002253191778436303,-0.00032057781936600804,-0.0034150464925915003,0.0018253857269883156,0.00019081452046521008,-0.0039837546646595,0.0007810209062881768,0.001564861973747611,0.004146715626120567,-0.004170882981270552,-0.0021892578806728125,-0.0036196180153638124,0.00041340524330735207,0.0008271324913948774,0.002711131703108549,0.0018543213373050094,0.004395503085106611,0.0032215816900134087,0.0037238846998661757,0.0031678341329097748,-0.002943461760878563,-0.0006892713718116283,0.004266492091119289,0.0026688766665756702,-9.175391460303217e-05,-0.0001967579883057624,-0.0033482585567981005,0.002486475743353367,0.002988087013363838,-0.0019754143431782722,-0.002471150131896138,-0.004727026913315058,0.004523391369730234,-0.00285578821785748,-0.0037407968193292618,-0.001762100146152079,-0.0035985196009278297,-0.00020747166126966476,0.0035645829048007727,-0.0025295205414295197,0.0024126425851136446,-0.00465250201523304,0.003888906678184867,-0.003851328743621707,-0.00012574002903420478,0.004468646831810474,8.88888888888889,-1.0833333333333333,8.88888888888889,0.0,82.03399999999999,79.01,82.00307361600001,24.0,0.0,0.0,30.629190483090685,3.5773502691896257,3.3164965809277263,5.316496580927726,1.7320508075688772,0.9082482904638631,0.9082482904638631,0.49158162379719644,0.49158162379719644,0.0,0.0,0.0,0.0,0.4699999999999999,9.077022730858987,4.469999999999999,123.45415572657313,52.47334861717788,9.901064578912528,0.0,0.0,0.0,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,6.923737199690624,5.969305287951849,0.0,39.45835061152046,5.969305287951849,0.0,0.0,0.0,6.923737199690624,0.0,0.0,0.0,0.0,34.66381342744864,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,6.923737199690624,0.0,0.0,0.0,0.0,40.129999999999995,5.969305287951849,0.0,0.0,29.557286032607934,0.0,6.923737199690624,0.0,0.0,0.0,0.0,9.901064578912528,0.0,0.0,8.88888888888889,8.88888888888889,0.0,-1.0833333333333333,0.0,0.0,0.9722222222222221,0.0,0.5,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-4.2398,10.681000000000001,-3.6231058 +1818,DB09397,Technetium Tc-99m sulfur colloid,[99Tc].S1SSSSSSS1,355.44225470000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.22742599248886108,-0.07313825190067291,-0.49749812483787537,-0.1608167290687561,-0.1938978135585785,0.273427277803421,0.2674988806247711,-0.29190579056739807,-0.6100895404815674,0.04458514228463173,0.5106474161148071,0.3713698089122772,-0.5686078071594238,1.0669524669647217,-0.41238144040107727,-0.39248156547546387,0.16560228168964386,-0.005968030542135239,0.511210024356842,0.6525814533233643,-0.5782003402709961,0.29916641116142273,-0.5108739137649536,0.04803033173084259,-0.47120603919029236,-0.11059585213661194,0.00029378384351730347,-0.04726056382060051,-1.1820127964019775,-0.44192856550216675,-0.43978846073150635,-0.5289236903190613,0.06652849912643433,0.0955675020813942,0.21078044176101685,-0.1644751876592636,-0.4132692813873291,-0.4333483576774597,-0.0356629341840744,-0.8648479580879211,0.40842315554618835,0.38398078083992004,-0.04324232414364815,-0.27835553884506226,-0.6695456504821777,0.3647087812423706,0.4474058449268341,0.4719525873661041,0.1501772105693817,-0.04766465723514557,-0.25300899147987366,-0.3528416156768799,0.3185277581214905,0.5978089570999146,0.7718836069107056,-0.33795809745788574,-0.2503913640975952,1.2978410720825195,-0.42021897435188293,0.31294938921928406,0.09650681912899017,-0.24061591923236847,0.15449096262454987,-0.0651753693819046,0.7979559898376465,-0.5701919198036194,0.061972055584192276,-0.422169953584671,0.3328767418861389,0.8728863596916199,-0.5938168168067932,0.2708142399787903,0.22635497152805328,0.5011475086212158,-0.31956323981285095,-0.4335494935512543,0.1717827022075653,0.3417052924633026,-0.15542232990264893,0.05654830485582352,0.1405571699142456,-0.2355826497077942,-1.221314549446106,0.4498492479324341,1.0787875652313232,0.5468065738677979,0.18166100978851318,0.9541473388671875,-0.27827659249305725,-0.330396443605423,-0.1796104609966278,-0.3509869873523712,0.5436503887176514,0.2337583303451538,-0.02597711980342865,-1.3637993335723877,0.3667919635772705,0.6752302050590515,-0.42698222398757935,0.684350848197937,1.8333333333333333,0.0,1.8333333333333333,0.0,355.44225470000003,355.44225470000003,354.6828227000001,55.0,1.0,6.399998976000165e-07,28.529325012980813,5.6568542494923815,3.643950796720132,12.034026948632503,4.0,1.3333333333333337,11.999999999999998,0.5443310539518177,14.696938456699062,0.22222222222222235,17.999999999999996,0.09072184232530298,22.04540768504859,3.4493506493506496,12.449350649350647,9.53669184717279,7.798715440639215,97.0313689288511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,98.71265280767001,0.0,20.105364780611374,78.60728802705864,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.60728802705864,0.0,20.105364780611374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.105364780611374,0.0,0.0,0.0,0.0,78.60728802705864,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.666666666666668,0.0,9.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,8.0,0.0,9.0,0.0,0.0,1.0,1.0,1.0,5.1831000000000005,60.728,-3.4139836 +1819,DB09398,Fluoride ion 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+1820,DB09400,Selenomethionine 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+1823,DB09407,Magnesium chloride,[Mg++].[Cl-].[Cl-],95.21100000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0006918559083715081,-0.004446104168891907,-0.0028961566276848316,8.181731573131401e-06,-0.004954344592988491,-0.0020107850432395935,0.0024979272857308388,-0.004587316419929266,0.003177919192239642,0.0020519273821264505,-0.003863970283418894,-0.002853608224540949,0.0027812058106064796,0.000796722830273211,0.0037770590279251337,0.002731239190325141,-0.004276481922715902,-0.004477810114622116,0.0005286213709041476,-0.0004188194579910487,-0.0007557585486210883,-0.0022678314708173275,0.001214207848533988,-0.0004373006522655487,-0.0018999242456629872,0.0018971413373947144,0.0002568787313066423,-0.0008293107384815812,-0.0037844807375222445,-0.0013841496547684073,-0.002349980641156435,0.0007346174097619951,0.0030364724807441235,0.0032538429368287325,-0.001573824672959745,-0.0012982077896595001,-0.0004499050846789032,-0.0023359989281743765,-0.0003775905934162438,-0.00493726646527648,0.000996277783997357,-0.0026780387852340937,0.0006020289147272706,0.0007028668187558651,-0.0030797733925282955,0.0011299991747364402,-0.0003470436786301434,0.0005512309726327658,0.004467226564884186,-0.0034781466238200665,-0.0040913731791079044,-0.004152520559728146,-0.00020893198961857706,-0.0015585945220664144,-0.002186274155974388,-0.0039358846843242645,0.0022381427697837353,-0.0021224215161055326,0.0028029060922563076,-0.0007348718354478478,-0.004658911377191544,-0.004300407133996487,-0.0004931806470267475,-0.0038054503966122866,-0.0010461773490533233,0.004127356689423323,0.00025629467563703656,0.0018381165573373437,-0.00344259524717927,0.0007457733736373484,-0.0018494917312636971,0.0009630073909647763,0.0047491490840911865,0.0049058664590120316,0.0022050924599170685,0.0023561501875519753,-0.003405315103009343,0.003214191412553191,0.0009243640233762562,0.0035348734818398952,0.0013248822651803493,-0.0020980704575777054,-3.40525948558934e-05,-0.002705068327486515,0.004455731716006994,-0.004163299221545458,-0.001120822736993432,-0.0046391114592552185,0.001809118315577507,0.00221598194912076,0.004134488757699728,-0.00242799473926425,-0.0010341722518205643,-0.0009776303777471185,0.0021600648760795593,0.0030477808322757483,0.0011398943606764078,-0.0026457856874912977,-0.001780604012310505,0.0006491555832326412,0.0,0.0,0.0,0.0,95.21100000000001,95.21100000000001,93.92274706,16.0,0.0,-0.0,2.7548875021634682,0.0,1.463035727205002,4.389107181615006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3462337662337664,26.852497044246523,10.163841412061151,3.346233766233764,47.94456007309881,24.814066322359952,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.866858024599736,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-6.3728,5.754,-3.8153577 +1824,DB09409,Magnesium acetate tetrahydrate,O.O.O.O.[Mg++].CC([O-])=O.CC([O-])=O,214.45299999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.8006422519683838,1.6880853176116943,-1.7516443729400635,1.1184570789337158,3.349773406982422,3.8091843128204346,2.2545433044433594,-1.8068219423294067,-1.9984546899795532,1.6473844051361084,4.34431266784668,-0.9262285828590393,-8.362142562866211,5.613077640533447,-3.4483983516693115,1.5345484018325806,0.7398715615272522,-1.6540107727050781,7.634967803955078,9.792594909667969,-2.973680019378662,-0.08195003867149353,-1.8717478513717651,3.4466195106506348,-2.568948984146118,3.313305377960205,-3.7220218181610107,1.7458354234695435,-8.157524108886719,-1.404672384262085,-3.0603435039520264,-3.1021006107330322,3.7707226276397705,-0.9428390264511108,3.719451427459717,0.6567701101303101,-3.665062189102173,-5.6879425048828125,1.6561187505722046,-3.067185163497925,2.8698694705963135,2.505007266998291,-2.492262840270996,-9.48844051361084,-6.907649040222168,1.9450756311416626,5.634149551391602,6.7030229568481445,0.8147183656692505,1.4182013273239136,-2.8031420707702637,-3.1069819927215576,5.7960638999938965,5.3353962898254395,7.686155796051025,0.5895020961761475,-6.89769172668457,12.07671070098877,-2.880685806274414,3.6501879692077637,4.500360012054443,-3.921198606491089,2.492337465286255,-0.7182652950286865,3.9383163452148438,-1.2967102527618408,0.34723570942878723,-0.8778281211853027,0.3137999176979065,10.939818382263184,-1.532743215560913,-1.2902512550354004,-0.6219603419303894,5.756716728210449,-2.6513335704803467,-5.51760721206665,3.2581186294555664,3.4281277656555176,2.5427582263946533,-0.7211212515830994,-0.09687433391809464,-2.64082407951355,-9.946070671081543,3.7180511951446533,6.783350467681885,5.65654182434082,3.6945295333862305,4.624183654785156,-3.719170570373535,-3.184018611907959,-4.396312236785889,0.44857147336006165,3.6741790771484375,-0.27454251050949097,-0.45106878876686096,-14.07266902923584,1.0357593297958374,4.01220703125,-4.567801475524902,10.080312728881836,8.88888888888889,-1.0833333333333333,8.88888888888889,0.0,214.45299999999997,200.34099999999998,214.053909108,80.0,0.0,-7.999999970370371e-09,74.14481635314195,7.154700538379252,7.340099943042,8.754313505415094,3.4641016151377544,1.8164965809277263,1.8164965809277263,0.9831632475943929,0.9831632475943929,0.0,0.0,0.0,0.0,-0.4537662337662337,54.37480671151084,41.74829966587599,5110.226211446511,90.94432975078193,41.706896501350506,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,13.847474399381248,11.938610575903699,0.0,41.706896501350506,34.99140227814348,0.0,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,56.89616962166893,9.589074368143644,0.0,13.847474399381248,0.0,0.0,0.0,0.0,206.26,11.938610575903699,0.0,0.0,44.95755904576524,0.0,13.847474399381248,0.0,0.0,0.0,0.0,19.802129157825057,0.0,0.0,17.77777777777778,17.77777777777778,0.0,-2.1666666666666665,0.0,0.0,1.9444444444444442,0.0,0.5,13.0,8.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,-6.167199999999996,41.57120000000001,-27.041847 +1825,DB09413,Monopotassium phosphate,[K+].OP(O)([O-])=O,136.084,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.5666933655738831,-0.07796913385391235,0.7864654660224915,1.3051140308380127,-0.13766548037528992,0.711607813835144,0.4211694896221161,-0.5711659789085388,0.2446555197238922,-1.550079584121704,0.5922079682350159,0.06161526218056679,-0.8018909096717834,0.8298096656799316,-0.7252498865127563,0.30640703439712524,0.28229719400405884,1.2379777431488037,0.5638387799263,1.0159549713134766,-1.5547304153442383,0.4251430332660675,-0.5240693092346191,0.6971378326416016,0.7873526811599731,0.03995335102081299,-0.6070781946182251,0.0013733059167861938,-1.1701573133468628,-0.2127174735069275,0.27626675367355347,-1.100109338760376,0.8473526239395142,-0.9624399542808533,1.492665410041809,1.4919345378875732,-1.4396249055862427,-1.2322221994400024,0.7087975740432739,-1.288215160369873,-0.809403657913208,2.6011178493499756,0.6243976950645447,-1.0878260135650635,-0.5226008296012878,-1.1725376844406128,-0.541627049446106,1.1815522909164429,-0.3561210036277771,-1.1174871921539307,-0.9872560501098633,-1.440230131149292,2.4452009201049805,-0.9116365909576416,2.576944351196289,-0.782526969909668,-1.402748465538025,0.9831975698471069,-0.7913873195648193,0.13730378448963165,-0.03674716502428055,0.35547709465026855,-0.18226084113121033,-0.06937620043754578,2.265427827835083,0.5863212943077087,1.053974986076355,-0.42183828353881836,1.8888267278671265,0.9722925424575806,-0.15295840799808502,0.7172648310661316,0.5308319330215454,0.7336065173149109,-1.453122615814209,0.37504416704177856,-1.617560625076294,0.15598097443580627,0.7822859287261963,-1.2454229593276978,1.7481625080108643,-0.7852769494056702,-0.27300193905830383,1.560795783996582,1.759019136428833,1.0948288440704346,0.7842910289764404,1.0215625762939453,-1.2170346975326538,-0.00749535858631134,-1.1261175870895386,-1.0962796211242676,0.27937808632850647,1.4448795318603516,-0.44414982199668884,-2.765932083129883,0.6474869251251221,-0.2026475965976715,-2.157562255859375,0.6754751801490784,8.770833333333334,-4.888888888888889,8.770833333333334,0.0,136.084,134.06799999999998,135.932776854,32.0,0.0,0.0,53.68367439558378,4.5,3.1581373674276,7.1756701840451775,2.0,0.7651483716701107,2.2954451150103323,0.490576950721075,1.4717308521632249,0.0,0.0,0.0,0.0,1.7463636363636363,10.677047201423674,3.7124464377117787,42.44687886016609,77.22918553985866,14.680234808257424,0.0,0.0,0.0,7.822697123132171,51.38453490628663,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.62981799947539,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.277946509039104,0.0,0.0,7.822697123132171,9.78682320550495,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,80.59,7.822697123132171,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.770833333333334,0.0,22.923611111111114,0.0,0.0,0.0,0.0,0.0,0.0,-4.888888888888889,0.0,6.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,-4.5565999999999995,12.0441,-3.0064173 +1826,DB09414,Dipotassium phosphate,[K+].[K+].OP([O-])([O-])=O,174.17399999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.2580227553844452,0.8319835662841797,-0.14884549379348755,0.5754278302192688,0.3336881399154663,0.5978049039840698,0.8783684968948364,-0.8606537580490112,-0.6166976690292358,-0.9038136005401611,1.2716890573501587,0.4791561961174011,-1.230155110359192,1.2855523824691772,-1.2422382831573486,-1.378340482711792,0.3724519908428192,1.0611871480941772,2.6065218448638916,0.9211758971214294,-0.7744758129119873,0.8128986358642578,0.4909040033817291,0.3670438528060913,0.252032995223999,0.15547651052474976,-1.4682151079177856,-1.0153372287750244,-2.1006760597229004,-1.2084881067276,-0.5284846425056458,-1.8565078973770142,1.3635571002960205,-0.261463463306427,1.0730047225952148,0.26349934935569763,-0.26371654868125916,-1.460702896118164,0.7762857675552368,-1.0391920804977417,0.1775849461555481,1.2587082386016846,-1.1912884712219238,0.6976509690284729,-1.8491586446762085,-0.6846156120300293,1.4658329486846924,0.8548358678817749,0.29895254969596863,0.621694803237915,-0.13937701284885406,-1.0872074365615845,0.8101409673690796,0.20922963321208954,1.7370712757110596,-1.4498071670532227,0.2087147831916809,2.5430779457092285,-1.6030433177947998,0.6253294944763184,-0.12113860249519348,0.49851590394973755,-0.05608755350112915,1.0498559474945068,2.3032782077789307,-1.3417370319366455,0.07428440451622009,-1.4394599199295044,1.0802867412567139,0.2383856475353241,-1.2047109603881836,1.133903980255127,1.7992010116577148,1.4081249237060547,-0.6557616591453552,-0.8062387704849243,-0.2474621832370758,0.8935490250587463,1.4739079475402832,-1.6761394739151,0.45432034134864807,-0.6706532835960388,-1.7530333995819092,0.8146377205848694,2.411602020263672,1.1249432563781738,0.9076255559921265,2.108880043029785,-0.17123138904571533,-0.18084216117858887,-0.6783844232559204,-1.0118279457092285,1.0503205060958862,0.7092458009719849,0.5386749505996704,-2.2321853637695312,-0.2706720530986786,1.3506388664245605,-0.5576227903366089,1.4427783489227295,8.659722222222221,-5.138888888888889,8.659722222222221,0.0,174.17399999999998,173.166,173.888658502,32.0,0.0,-7.999999807500004e-08,55.82538384566007,4.5,4.119172062391505,11.259810504626742,2.0,0.7477225575051661,2.2431676725154985,0.4685557720282968,1.4056673160848905,0.0,0.0,0.0,0.0,3.3827272727272724,16.770112711482902,7.489306092609067,44.69189541932091,126.15175023522123,19.245283093188753,0.0,0.0,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,122.01435290576202,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,112.55589301807822,0.0,0.0,7.822697123132171,4.893411602752475,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,83.41999999999999,7.822697123132171,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.659722222222221,0.0,24.28472222222222,0.0,0.0,0.0,0.0,0.0,0.0,-5.138888888888889,0.0,7.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,-8.1846,9.8253,-2.8728547 +1827,DB09418,Potassium perchlorate,[K+].[O-][Cl](=O)(=O)=O,138.547,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.439069390296936,0.3700851500034332,1.4015172719955444,-0.08283327519893646,-0.46650299429893494,-0.155059814453125,2.307258129119873,-1.1244921684265137,0.6996530294418335,0.4734344780445099,0.5109255909919739,0.2293490767478943,-1.6751364469528198,3.75317120552063,-0.6970138549804688,-1.4926952123641968,0.49252569675445557,1.6393760442733765,5.59321928024292,-0.07711419463157654,0.10926303267478943,-0.14201492071151733,-0.3757922351360321,3.4206719398498535,-2.481081008911133,0.2053069770336151,-0.30734825134277344,1.194307804107666,-3.5405774116516113,-4.069620132446289,-1.65578293800354,0.5052887201309204,-0.6526946425437927,1.5069224834442139,1.6296656131744385,0.40422677993774414,-0.23908467590808868,-0.26590707898139954,-0.35425129532814026,-1.7090179920196533,1.228278398513794,2.342351198196411,-3.846992254257202,-2.398099422454834,-1.0539841651916504,1.174845814704895,0.3273260295391083,1.3824061155319214,-3.3998162746429443,-1.070258617401123,0.192064106464386,-2.508225679397583,2.8213367462158203,-2.586228132247925,3.848062038421631,-0.27266138792037964,-1.2500383853912354,1.246480107307434,-1.4660193920135498,1.3649437427520752,-1.4614365100860596,-0.14553625881671906,-0.9621117115020752,-1.9235179424285889,-0.44887691736221313,-1.5772303342819214,0.8880430459976196,-1.872889757156372,-0.5397518277168274,1.4079426527023315,0.025388840585947037,0.9006781578063965,2.6944212913513184,0.34841760993003845,0.06631414592266083,-0.8361532092094421,0.06124841421842575,-1.8527953624725342,2.8008217811584473,-0.8888043165206909,-0.048841316252946854,0.382381796836853,-3.018253803253174,2.0079233646392822,1.5732110738754272,-1.7047324180603027,-0.8613067865371704,0.11578266322612762,-2.133338451385498,-2.5920393466949463,-1.0516932010650635,0.7568557858467102,2.4083709716796875,2.731294870376587,1.3406840562820435,-2.8483784198760986,-1.4326298236846924,0.4992184042930603,-0.4567157030105591,3.8367905616760254,8.493055555555555,-4.944444444444445,8.493055555555555,0.0,138.547,138.547,137.91221784,32.0,0.0,0.0,23.019550008653873,4.5,3.01095763486468,6.889992206500795,2.0,0.6172133998483676,1.8516401995451033,0.3779644730092272,1.1338934190276821,0.0,0.0,0.0,0.0,1.7663636363636361,10.693609882410072,3.730129794629121,41.98712523381058,78.93446688455217,0.0,0.0,0.0,0.0,0.0,51.38453490628663,0.0,18.635977669831867,0.0,10.243140297952529,0.0,0.0,0.0,0.0,80.26365287407101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.02051257611849,0.0,0.0,0.0,0.0,0.0,10.243140297952529,0.0,0.0,0.0,0.0,0.0,92.24,10.243140297952529,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,18.635977669831867,33.97222222222222,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-4.944444444444445,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-7.752000000000001,0.0,-3.1914062 +1828,DB09419,Xylose,OC[C@@H](O)[C@H](O)[C@@H](O)C=O,150.13,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.7622323036193848,0.8278570771217346,-0.45031118392944336,-1.359505295753479,0.9313237071037292,0.10772650688886642,2.1282663345336914,-1.3255904912948608,-1.2175177335739136,-0.8369897603988647,1.594859004020691,-0.16009511053562164,2.699984550476074,0.8333761096000671,-4.37628173828125,0.061567336320877075,3.1399550437927246,-2.427074432373047,2.674475908279419,1.4774965047836304,-5.250622749328613,0.5919896364212036,-1.1659901142120361,0.585411548614502,-4.973885536193848,2.927311897277832,0.7621106505393982,4.283489227294922,-7.639520168304443,-1.8638131618499756,2.226679563522339,-2.4477550983428955,1.7349773645401,-0.7010108232498169,-0.019142281264066696,3.339224338531494,-1.618862271308899,-1.8830289840698242,0.23002338409423828,-1.2285020351409912,3.242006301879883,-0.7185452580451965,-3.42081356048584,-0.636468768119812,-4.155028343200684,-0.8724361062049866,6.911080360412598,1.3954505920410156,0.3999656140804291,1.0173512697219849,-2.4300925731658936,-6.396232604980469,0.18376877903938293,1.2768369913101196,0.4195321202278137,0.6725505590438843,-2.272307872772217,9.149974822998047,-2.079150438308716,0.41896817088127136,3.0876083374023438,-0.16983500123023987,1.0008693933486938,-0.1571142077445984,5.824819564819336,0.18388187885284424,2.395442247390747,-0.6421470046043396,5.0852437019348145,4.811321258544922,3.5096921920776367,1.274662733078003,2.227067470550537,3.020111560821533,-2.3641505241394043,-3.0294692516326904,-0.7841434478759766,-0.9200557470321655,-2.3489372730255127,-2.9751884937286377,2.809971809387207,0.07407385110855103,-6.3654890060424805,2.3953049182891846,7.158026695251465,4.258263111114502,1.766987681388855,-0.24611574411392212,-4.807054042816162,-3.9518165588378906,-2.3273396492004395,-1.9368164539337158,1.6080782413482666,3.898930072784424,0.19541150331497192,-6.592493057250977,4.319826602935791,-0.3929692208766937,-0.10564258694648743,2.9405291080474854,9.763926681783826,-1.6368981481481486,9.763926681783826,0.08685185185185196,150.13,140.04999999999998,150.05282342,60.0,0.0,3.7958538659364685,104.21143267166842,8.146264369941973,5.2136105304087454,5.2136105304087454,4.629427617536366,2.734774986117701,2.734774986117701,1.8671895675132615,1.8671895675132615,1.0706197485270819,1.0706197485270819,0.416101753155916,0.416101753155916,-0.49000000000000005,9.510000000000002,4.345142282145318,2.402432901243281,57.53747659424378,25.220646763434644,18.31189916324491,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.606881964512918,25.220646763434644,6.286160523129555,0.0,0.0,0.0,18.31189916324491,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.63105123025019,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,97.99000000000001,24.918781127757825,4.794537184071822,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,20.426109579362823,0.0,0.0,9.763926681783826,34.05537887377173,0.0,0.0,0.0,-4.63087962962963,-0.6884259259259258,0.0,0.8,10.0,4.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,4.0,5.0,4.0,0.0,0.0,0.0,0.0,-2.7397,31.17019999999999,-3.7783794 +1829,DB09420,Iodide 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+1831,DB09425,Indium In-111 pentetate,[111In+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)CC(O)=O,501.2301030000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-3.8175764083862305,3.650482416152954,-22.903230667114258,-16.32037925720215,12.840500831604004,23.57295036315918,11.35766315460205,9.700458526611328,-27.708824157714844,-15.992256164550781,-16.191936492919922,-5.362201690673828,-18.758298873901367,16.591205596923828,-2.6405398845672607,-5.831490993499756,4.024130821228027,8.231562614440918,28.34622573852539,23.183029174804688,-4.457045078277588,8.920849800109863,12.813624382019043,10.359878540039062,3.7168915271759033,10.062494277954102,-44.333892822265625,-32.13097381591797,-18.890518188476562,-2.1624789237976074,-26.878381729125977,2.266862630844116,26.131855010986328,-12.520346641540527,11.720107078552246,-15.93103313446045,-12.159699440002441,-53.040748596191406,-6.367550373077393,-45.061100006103516,1.302238941192627,28.60024070739746,13.546680450439453,-1.8994230031967163,-21.999305725097656,-0.5063537359237671,40.179443359375,24.518190383911133,-0.7608197927474976,-20.165559768676758,-25.81195831298828,-11.123140335083008,10.043670654296875,17.92604637145996,34.3803596496582,7.413943767547607,-14.732222557067871,39.71672821044922,-28.56220245361328,0.0749325379729271,-13.02143669128418,-14.482523918151855,-8.732844352722168,11.692893981933594,15.077463150024414,33.30794143676758,0.7302212715148926,-28.880578994750977,33.0125732421875,22.41971206665039,-30.76339340209961,-12.057255744934082,1.7478878498077393,3.0034782886505127,-18.38965606689453,-11.487167358398438,-31.148494720458984,-1.13736891746521,3.6317269802093506,-18.521514892578125,1.4009205102920532,-24.123613357543945,-30.61144256591797,20.667842864990234,44.26609802246094,11.235462188720703,23.546314239501953,33.36757278442383,-6.240737438201904,-20.802993774414062,-21.79294204711914,-29.832645416259766,32.89866256713867,33.7315788269043,-9.347286224365234,-56.3408088684082,-15.459798812866211,15.613779067993164,-27.007293701171875,28.326688766479492,10.833706118249768,-1.5307474332325526,10.833706118249768,0.0,501.2301030000004,481.07010300000036,501.0199718399998,154.0,0.0,0.0,487.4852005270005,20.982763184195935,14.943365601079252,18.23899867809704,12.488978758390344,7.694023604473322,7.694023604473322,5.600960276022963,5.600960276022963,3.2407641885488787,3.2407641885488787,2.1939306150646947,2.1939306150646947,-1.8998701298701297,28.311041061565653,15.07267480117056,16.28664281046336,178.4498835744105,39.91624852641899,0.0,0.0,0.0,0.0,37.78191914791497,24.288803560695076,0.0,0.0,0.0,0.0,0.0,45.81329484138802,30.9974286756807,49.50532289456263,55.68983501177051,0.0,14.699729192551434,0.0,0.0,58.902807653213166,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,139.50542664721655,23.97268592035911,0.0,0.0,0.0,0.0,0.0,0.0,204.70999999999998,62.570308469322114,39.292268104881224,0.0,52.022334195661564,0.0,9.799819461700956,4.899909730850478,0.0,0.0,0.0,10.213054789681411,0.0,0.0,56.86224831334721,49.63718775610148,0.0,-7.063386348366508,0.0,0.0,-3.6027163877488553,0.0,0.6428571428571429,28.0,2.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,2.0,14.0,16.0,0.0,0.0,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+1832,DB09443,Krypton Kr 81m,[81Kr],80.916592,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.004368864931166172,-0.0030520071741193533,0.0016940046334639192,0.001503900857642293,-0.004292539320886135,-0.0016099624335765839,0.0028665941208601,-0.004267361480742693,-0.0039093978703022,0.0023753808345645666,-0.0025135872419923544,-0.0025383715983480215,-0.0015585939399898052,-0.0048031313344836235,-0.0034627695567905903,-0.00444036303088069,0.001030646380968392,-0.004754486959427595,-0.004307422786951065,-0.0046557174064219,-0.00229147681966424,-0.00012038688873872161,0.004840817302465439,0.0026090366300195456,0.002078540623188019,0.0013521016808226705,-0.0019442897755652666,0.004705367609858513,-0.00029478242504410446,-0.001407820382155478,0.003370409831404686,0.00021933100651949644,-0.00038970954483374953,-0.001627620542421937,-0.003929106052964926,-0.0033270041458308697,-0.0025989217683672905,-0.00440214853733778,0.0016605966957286,0.001993328332901001,-0.0027415442746132612,-0.00335431145504117,-0.003744554240256548,0.0030688259284943342,-0.0045396676287055016,-0.0034539620392024517,0.002248054835945368,0.0017874573823064566,0.0028851961251348257,0.0038675267715007067,-0.002296673133969307,0.0001777883298927918,0.0023657744750380516,0.00354644563049078,-0.00442445557564497,-0.0007788827642798424,0.0036140182055532932,0.0018836598610505462,0.002405622275546193,0.0035985279828310013,-0.004387223161756992,-0.0036132021341472864,-0.003392742946743965,-0.0014321028720587492,0.003512972965836525,-0.0019340587314218283,0.0010845867218449712,-0.0017729736864566803,0.0032867516856640577,6.337082595564425e-05,0.0026020368095487356,-0.004295431077480316,0.00042394240153953433,-0.0031661191023886204,6.710267189191654e-05,-0.0033919168636202812,0.0043568843975663185,-0.0032439613714814186,-0.00013691502681467682,-0.002262103371322155,0.003570223692804575,-0.0022192434407770634,-0.0019270122284069657,0.0022315070964396,-0.003597049042582512,0.0013280643615871668,-0.0018919471185654402,-0.0027598475571721792,-0.00388343189842999,0.001963640796020627,-0.003910227213054895,-0.004609230440109968,0.0021138451993465424,-0.0047725047916173935,0.004793607629835606,-0.004722913261502981,0.002368528861552477,-6.914643745403737e-05,0.003859914606437087,-0.0036709546111524105,0.0,0.0,0.0,0.0,80.916592,80.916592,80.916592,8.0,0.0,0.0,0.0,0.0,0.35355339059327373,1.8371173070873836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4805194805194803,2.4805194805194803,0.15595807701070852,0.18227386648439295,44.75647354469592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-3.1134539 +1833,DB09449,"Sodium phosphate, monobasic",[Na+].OP(O)([O-])=O,119.97599999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.24610857665538788,0.3382958173751831,0.3708227574825287,1.2635972499847412,0.10476288199424744,0.6003677845001221,0.35019540786743164,-0.7391392588615417,0.009336084127426147,-1.5963066816329956,0.4431225657463074,0.10630306601524353,-0.826312780380249,0.5957220792770386,-0.7475550174713135,0.09698246419429779,0.27341341972351074,1.2249960899353027,0.7153822779655457,1.058298110961914,-1.0298079252243042,0.4796310067176819,-0.1702899932861328,0.6436806917190552,0.6851336359977722,-0.06984864175319672,-0.6348735690116882,-0.09701034426689148,-0.9227513074874878,-0.3697362542152405,0.25057193636894226,-1.0137412548065186,0.8135573863983154,-0.7205379009246826,1.0393168926239014,1.298878788948059,-1.1481021642684937,-1.1243789196014404,0.5720758438110352,-0.9224962592124939,-0.8025148510932922,1.9218173027038574,0.49493902921676636,-0.8334341049194336,-0.6479763984680176,-0.9212916493415833,-0.08361479640007019,0.9183353781700134,-0.1543819010257721,-0.9826164841651917,-0.7710283994674683,-1.1925097703933716,2.2164111137390137,-0.6007856726646423,2.0955710411071777,-0.6377667188644409,-1.0250365734100342,0.9590981602668762,-0.8571375608444214,0.18246155977249146,-0.04119217395782471,0.3378400206565857,-0.21106812357902527,0.23646269738674164,1.7746872901916504,0.2985248565673828,0.7564159631729126,-0.2901313006877899,1.6066569089889526,0.739649772644043,-0.08950246870517731,0.8086195588111877,0.4589223265647888,0.6379534602165222,-0.9753943681716919,0.1251499354839325,-1.3874129056930542,-0.06982186436653137,0.5053132772445679,-1.152592420578003,1.3785014152526855,-0.653610348701477,-0.30640676617622375,1.2798880338668823,1.3481462001800537,0.9145932197570801,0.7055557370185852,0.9746482968330383,-1.0612252950668335,0.026662901043891907,-0.6865774393081665,-1.0975017547607422,0.3548116683959961,1.1873588562011719,-0.49037787318229675,-2.3762028217315674,0.2848607897758484,-0.024895403534173965,-1.7855501174926758,0.5101732015609741,8.770833333333334,-4.888888888888889,8.770833333333334,0.0,119.97599999999998,117.95999999999998,119.95883945400001,32.0,0.0,0.0,53.68367439558378,4.5,3.1581373674276,6.052564558427516,2.0,0.7651483716701107,2.2954451150103323,0.490576950721075,1.4717308521632249,0.0,0.0,0.0,0.0,1.1099999999999999,10.165066425143898,3.1560495211870525,70.05813732651569,56.72002046720801,14.680234808257424,0.0,0.0,0.0,7.822697123132171,29.557286032607934,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.80256912579668,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.450697635360406,0.0,0.0,7.822697123132171,9.78682320550495,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,80.59,7.822697123132171,0.0,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.770833333333334,0.0,22.923611111111114,0.0,0.0,0.0,0.0,0.0,0.0,-4.888888888888889,0.0,6.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,-4.5565999999999995,12.0441,-3.1856325 +1834,DB09460,Sodium carbonate,[Na+].[Na+].[O-]C([O-])=O,105.98799999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.12562666833400726,-0.041860431432724,-0.34333568811416626,-0.15246042609214783,-0.08743651211261749,0.15689828991889954,0.13171158730983734,-0.22841927409172058,-0.35730645060539246,0.07497681677341461,0.3155791461467743,0.2636856138706207,-0.34117019176483154,0.7511408925056458,-0.27748650312423706,-0.23280438780784607,0.08394747972488403,-0.044673532247543335,0.32337257266044617,0.43800485134124756,-0.32341358065605164,0.2726638913154602,-0.29200953245162964,0.09610705077648163,-0.23206767439842224,-0.13862675428390503,-0.04608052596449852,0.03094109334051609,-0.7355101108551025,-0.2330685406923294,-0.276976078748703,-0.3158265948295593,0.06972335278987885,0.02985188737511635,0.12403624504804611,-0.1720762550830841,-0.32502657175064087,-0.2880447804927826,0.03782234340906143,-0.5463446378707886,0.26492542028427124,0.37487977743148804,-0.05689515173435211,-0.1746702492237091,-0.42453309893608093,0.19383971393108368,0.30207911133766174,0.29144859313964844,0.12267431616783142,-0.09702429175376892,-0.17639383673667908,-0.18878327310085297,0.23193001747131348,0.37322360277175903,0.493877112865448,-0.19590267539024353,-0.1363198459148407,0.7712987661361694,-0.367641806602478,0.20067621767520905,0.09674988687038422,-0.219913512468338,0.09306904673576355,-0.011746595613658428,0.545110285282135,-0.37478309869766235,0.05087459832429886,-0.17763450741767883,0.24138247966766357,0.530767023563385,-0.4083160161972046,0.19608977437019348,0.016647839918732643,0.3324795365333557,-0.21926644444465637,-0.220306396484375,0.06816960871219635,0.19380883872509003,-0.12632904946804047,-0.0012388266623020172,0.042435284703969955,-0.22347354888916016,-0.79422926902771,0.2743377685546875,0.7307835817337036,0.3675287365913391,0.07611151784658432,0.604093074798584,-0.19892427325248718,-0.214714914560318,-0.11426259577274323,-0.1924578845500946,0.3410941958427429,0.17901813983917236,-0.03534352779388428,-0.8076613545417786,0.29151594638824463,0.4284965991973877,-0.3670188784599304,0.4411410689353943,8.333333333333334,-2.333333333333333,8.333333333333334,0.0,105.98799999999999,105.98799999999999,105.96428242000002,24.0,0.0,-4.4999999250000016e-08,31.77443751081734,3.5773502691896257,3.7247448713915894,7.724744871391589,1.7320508075688772,0.6123724356957946,0.6123724356957946,0.25000000000000006,0.25000000000000006,0.0,0.0,0.0,0.0,1.27,15.675223524507894,9.55065200818301,59.5742966085932,79.31603987768926,15.007591973753232,0.0,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,6.155365629538759,0.0,0.0,74.12216403896912,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.32762685489729,4.794537184071822,0.0,0.0,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.19,6.155365629538759,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753232,0.0,0.0,8.333333333333334,16.666666666666668,0.0,0.0,0.0,-2.333333333333333,0.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-8.439,5.396,-3.2308726 +1835,DB09462,Glycerin,OCC(O)CO,92.09400000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0029443243984133005,-0.0034519913606345654,-0.0018809993052855134,0.004495863802731037,-0.004719624761492014,-0.00353662995621562,-0.0006454382091760635,-0.004623849410563707,-0.004592658951878548,-0.004764447920024395,-0.002993477275595069,-0.000401910743676126,-0.0022596546914428473,-0.004562748596072197,0.004691957496106625,0.0019118301570415497,-0.0035670578945428133,0.0007428854587487876,-0.0020172125659883022,-0.0007775794947519898,0.0020470228046178818,0.0037614386528730392,-0.0024187362287193537,0.0030837326776236296,-0.0036621028557419777,-0.0040601748041808605,-0.0030329853761941195,0.0008719161269254982,0.0011333152651786804,0.002397028496488929,-0.0011139342095702887,0.0008297166787087917,-0.004115479998290539,0.0017905200365930796,-0.0006296610226854682,0.004715492017567158,0.00423866743221879,0.0033935767132788897,-0.001984027214348316,-0.0005741897621192038,-0.004300981760025024,0.0035424826201051474,-0.0018638186156749725,0.002136403229087591,0.00011443078983575106,-0.0014930168399587274,-0.0025603596586734056,0.0021936355624347925,0.002700233366340399,0.0040341815911233425,-0.0016251743072643876,-0.003891407046467066,-0.000787682191003114,-0.004130111075937748,-0.0027397654484957457,0.004014196805655956,0.004274728242307901,0.003971460275352001,-0.0008901137625798583,-0.0012008965713903308,0.00017801318608690053,-0.000469856895506382,0.004545717034488916,-0.0022543699014931917,0.0027415927033871412,0.0020494218915700912,-0.0030518341809511185,-0.0005679453606717288,-0.001342953648418188,0.004156771581619978,-0.0023313441779464483,-0.0007704906747676432,-0.003917490132153034,0.00048356514889746904,0.002032068558037281,0.0016257497482001781,0.002452340442687273,-0.004219549708068371,0.0013043960789218545,0.0019729463383555412,0.0017736345762386918,-0.002622694708406925,0.0023908393923193216,0.0008749953703954816,-0.0049882689490914345,-0.004702172242105007,0.000987311010248959,0.0032103024423122406,-0.00025512505089864135,-0.0003923805779777467,0.004371223505586386,0.0009071758249774575,-0.004429102409631014,-0.00486433319747448,-0.0005025301943533123,-0.0017270726384595037,0.00033940142020583153,0.0008820340153761208,-0.0045707011595368385,-0.002324257045984268,8.166666666666668,-0.9537037037037039,8.166666666666668,0.36458333333333326,92.09400000000001,84.03,92.047344116,38.0,0.0,2.7541847860376616,25.219280948873624,4.99156383156272,3.3332046180625943,3.3332046180625943,2.808060412490447,1.7071510027085632,1.7071510027085632,1.0189718779350343,1.0189718779350343,0.42149820593270626,0.42149820593270626,0.05773502691896257,0.05773502691896257,-0.12,5.88,3.0849180327868857,2.1377319587628865,35.851836513210806,15.319582184522117,6.103966387748303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.213763929025836,15.319582184522117,0.0,0.0,0.0,0.0,6.103966387748303,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.63731250129626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.69,6.103966387748303,0.0,0.0,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,24.016203703703706,0.0,0.0,0.0,-0.9537037037037039,-0.7291666666666665,0.0,1.0,6.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,3.0,2.0,0.0,0.0,0.0,0.0,-1.6681000000000001,20.1784,-3.9084678 +1836,DB09472,Sodium sulfate,[Na+].[Na+].[O-]S([O-])(=O)=O,142.04299999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.2419788837432861,-0.1794888973236084,-0.5388423204421997,1.4147059917449951,1.3967595100402832,1.6726592779159546,0.5518051981925964,-1.405450701713562,-2.877138137817383,1.5927810668945312,0.5100029706954956,-1.9948697090148926,-3.6441140174865723,2.023439645767212,-2.0693867206573486,0.2735597789287567,1.3812124729156494,1.5791758298873901,2.953678607940674,0.5401198863983154,-0.6493729948997498,1.6286036968231201,0.786177933216095,0.25604110956192017,-0.7380068302154541,1.5603233575820923,-1.4184744358062744,1.0953596830368042,-2.5666732788085938,-0.11107027530670166,-2.4554831981658936,-0.8567332625389099,0.27504822611808777,0.08820848166942596,1.476143479347229,-1.167070746421814,0.846377432346344,-2.001591444015503,0.4326336979866028,-1.0025789737701416,0.5888774991035461,1.4880859851837158,-3.4696099758148193,-0.8769218921661377,-1.7807049751281738,1.1972706317901611,3.7484657764434814,2.7782857418060303,-0.1386728286743164,-0.03152689337730408,-0.3327403664588928,-2.6968722343444824,1.3623957633972168,0.7197099328041077,3.9404501914978027,-0.002905547618865967,-1.8657560348510742,4.669766426086426,-2.111781120300293,0.43277108669281006,-0.001882895827293396,-1.8666231632232666,-0.5811499357223511,0.4876798391342163,2.4221584796905518,-0.5984783172607422,0.5350551605224609,-1.9253902435302734,1.7268483638763428,3.7783303260803223,0.7466100454330444,0.8391504287719727,1.553764820098877,1.6790168285369873,-0.04942561686038971,-3.5303938388824463,1.1574375629425049,-0.3045996427536011,-0.03379546105861664,-0.3028428554534912,0.14877140522003174,-0.1369589865207672,-4.8907151222229,1.946676254272461,4.024091720581055,1.1794499158859253,1.3202180862426758,2.8658976554870605,0.03718474507331848,-1.5291895866394043,-1.2485271692276,-1.0064946413040161,1.7164616584777832,0.183354914188385,-0.16223454475402832,-4.0466814041137695,0.49409374594688416,1.759893536567688,-1.7200629711151123,1.7941505908966064,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,142.04299999999998,142.04299999999998,141.93126804000002,32.0,0.0,-7.999999835000003e-08,92.8582023226588,4.5,4.041241452319316,8.857738033247042,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,1.8699999999999999,15.943985181487589,5.997064803049553,77.54748577311331,85.83298179715149,9.105499747380728,0.0,0.0,0.0,0.0,59.11457206521587,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,76.63786879692553,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,17.523296731709664,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-7.329999999999999,10.4746,-3.589774 +1837,DB09473,Indium In-111 oxyquinoline,[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2,543.3641030000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-17.810449600219727,15.148650169372559,-13.354826927185059,-8.367932319641113,10.888153076171875,7.957842826843262,2.23081636428833,-12.74863052368164,-6.922476291656494,-12.793387413024902,8.09018611907959,14.029237747192383,-38.87888717651367,24.028533935546875,-1.538163185119629,-17.557514190673828,12.29493522644043,8.405838012695312,11.37088680267334,25.446971893310547,1.664101243019104,22.163785934448242,-3.0633091926574707,9.205888748168945,-12.254070281982422,-2.429563522338867,7.324151515960693,-6.072173118591309,-29.46207046508789,-3.2204067707061768,2.965351104736328,-19.254743576049805,5.130199432373047,4.108019828796387,5.567120552062988,-10.950674057006836,-8.817826271057129,-35.48531723022461,-13.866971969604492,-31.11962127685547,10.90826416015625,10.841181755065918,1.6663932800292969,-0.9581339359283447,-17.539947509765625,14.673423767089844,28.708345413208008,10.097381591796875,6.7952961921691895,-26.243040084838867,-4.553478717803955,4.761282444000244,23.939138412475586,23.729732513427734,20.66446304321289,-14.18917465209961,7.870533466339111,28.595836639404297,-26.173917770385742,-6.112864017486572,-16.494937896728516,-4.0759596824646,-6.412692546844482,-8.449514389038086,19.514869689941406,-24.346952438354492,1.0602809190750122,-18.92601203918457,2.937232255935669,41.41151809692383,-43.8886604309082,23.078794479370117,-21.692962646484375,2.043395757675171,-33.74669647216797,2.2051432132720947,-2.9195971488952637,-12.35415267944336,-18.01793098449707,-14.591028213500977,2.3657259941101074,-21.476472854614258,-44.41939163208008,19.125967025756836,35.91646194458008,28.521339416503906,16.635364532470703,25.199493408203125,-12.624603271484375,0.9795523881912231,-6.272862434387207,-1.5913000106811523,13.880529403686523,-3.679328441619873,-1.199055552482605,-39.801551818847656,10.773293495178223,25.908506393432617,-15.796079635620117,8.159342765808105,11.116203703703704,-0.011018518518518094,11.116203703703704,0.0,543.3641030000003,525.2201030000003,543.0399194360001,162.0,0.0,1.4086956418553878e-07,1326.3395994384605,23.045394827624126,18.03604077249436,21.33167384951215,16.131030293135236,10.155865709540533,10.155865709540533,6.9938105758677205,6.9938105758677205,4.78709414339356,4.78709414339356,3.2286611169353083,3.2286611169353083,-3.8398701298701288,24.795708795035054,11.857634970302612,5.935264811528557,214.55199742093265,15.319582184522117,0.0,0.0,0.0,0.0,25.843308572011274,14.951935562841626,0.0,0.0,0.0,90.04494032139107,34.35777384877922,18.59053071483923,16.550102152848787,15.319582184522117,58.55208336825444,0.0,14.951935562841626,0.0,0.0,0.0,109.58603674176342,0.0,17.248535499851716,15.319582184522117,0.0,17.248535499851716,0.0,40.7952441348529,0.0,0.0,0.0,109.58603674176342,0.0,32.70877479624317,0.0,107.85000000000001,0.0,15.319582184522117,0.0,43.09184407186299,16.550102152848787,16.158672643394386,18.19910120538483,36.78963192022405,54.59730361615449,14.951935562841626,0.0,0.0,0.0,11.904722222222222,36.05694444444445,1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+1839,DB09479,Rubidium Rb-82,[82Rb+],81.9182086,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0035127948503941298,-0.0005453189369291067,0.0007036618771962821,-0.002824924886226654,0.004402893129736185,-0.0013288730988278985,0.0006240084767341614,-0.004412166774272919,-0.002391631016507745,0.004583702422678471,-0.0011771386489272118,0.002196354093030095,-0.004628746770322323,-0.0032627233304083347,0.0023148253094404936,0.0016999717336148024,0.0030379879754036665,-0.003426525043323636,-0.0011689572129398584,-0.0025686295703053474,1.9922348656109534e-05,0.002131349639967084,0.0019219277892261744,-0.002353876829147339,-0.0033747409470379353,0.0035824072547256947,-0.004281859379261732,0.0037693320773541927,0.004025463480502367,-9.802832937566563e-05,0.0033745502587407827,-0.004105960484594107,0.0011852621100842953,0.00016252706700470299,-0.0046383352018892765,-0.0020020632073283195,-0.0009078073198907077,-0.004963832441717386,-0.00395209901034832,7.29062085156329e-05,-0.001695143640972674,-0.003768826136365533,0.0030448921024799347,0.0038437782786786556,-0.0038787079975008965,-0.002967164386063814,0.00037087875534780324,-0.003662864910438657,0.001617494155652821,0.004777966067194939,0.0011597463162615895,-0.0006600709166377783,0.004137720447033644,-0.0018716230988502502,0.000649843888822943,0.0007592476322315633,-0.003329644910991192,-0.0031619779765605927,0.0032412060536444187,-0.0029990447219461203,0.003382503753527999,-0.004241788759827614,0.0031544086523354053,-0.0006561721675097942,0.0027953176759183407,0.003885101294144988,-0.0023682406172156334,-0.0031786717008799314,-0.0005225135828368366,-0.00318839680403471,7.68236568546854e-05,-0.004916968755424023,-0.004264662507921457,0.003895613830536604,0.004993665963411331,-0.004627746529877186,-0.0045204791240394115,0.002422767924144864,0.0035580885596573353,0.0013629497261717916,-0.0019648815505206585,0.004186451900750399,-0.0018236329779028893,0.002180584240704775,-0.002641945146024227,-0.003925940487533808,0.00456966832280159,4.2649247916415334e-05,-0.003906459081918001,0.004100009799003601,-0.003527590539306402,-0.004439206328243017,0.00486605241894722,0.004371968563646078,-0.004763880278915167,-0.0023159426636993885,0.002590939635410905,0.0029282330069690943,0.0010085481917485595,0.0012017384869977832,0.0,0.0,0.0,0.0,81.9182086,81.9182086,81.91766002009,0.0,0.0,0.0,0.0,0.0,1.0,5.916079783099616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.8051948051948052,2.8051948051948052,0.3591516397271794,0.02102214332430159,56.66153890547446,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-2.996,0.0,-3.3860843 +1840,DB09480,Iofetamine I-123,CC(C)NC(C)CC1=CC=C([123I])C=C1,299.188589,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.2193193435668945,-5.592613220214844,-2.4014971256256104,-4.4346022605896,1.20456862449646,-0.8495362997055054,0.7295029163360596,-0.8868401050567627,-5.706902980804443,2.4835431575775146,0.15684711933135986,-5.218174934387207,-6.021392822265625,8.603631019592285,-4.636672019958496,-4.633646011352539,-0.9942892789840698,2.226879119873047,-1.8935432434082031,3.5736489295959473,2.473125696182251,3.8376622200012207,-0.4949638247489929,5.892627239227295,-2.331923484802246,-4.277921676635742,-1.9515239000320435,-1.2488337755203247,-6.925743579864502,-0.8453556895256042,-3.0346574783325195,-4.335267066955566,6.502154350280762,4.032514572143555,5.344709873199463,-2.932624578475952,-3.686586618423462,-1.333531141281128,0.9840395450592041,-11.138097763061523,4.976715564727783,4.103515625,-2.20589542388916,-0.7109242677688599,-4.387842178344727,2.6074702739715576,2.5265185832977295,7.804008483886719,-4.349940299987793,-6.0167670249938965,-2.9292213916778564,1.4149667024612427,0.3751957416534424,7.606883525848389,1.4621052742004395,-0.7243863344192505,2.4044735431671143,9.52824878692627,-3.744050979614258,2.7034595012664795,2.7579853534698486,1.7112404108047485,0.057113707065582275,-2.37168550491333,7.355906963348389,-8.605381965637207,-3.7722647190093994,-4.099056720733643,2.040499210357666,7.090692043304443,-4.412421226501465,0.5179256200790405,-3.4844024181365967,-0.6414966583251953,-5.594666481018066,0.056800615042448044,-9.233059883117676,-4.523550510406494,-3.2403013706207275,-5.534694671630859,1.6038200855255127,-1.9941694736480713,-7.934787273406982,7.81536340713501,7.718777179718018,6.492314338684082,7.246059894561768,4.6435546875,-4.326574802398682,0.2092721164226532,1.4237054586410522,0.6005703806877136,7.343286514282227,-2.519495964050293,-2.7335431575775146,-8.85143756866455,2.888172149658203,10.05152416229248,-3.134707450866699,3.421383857727051,3.5039165249433104,0.5509826152683294,3.5039165249433104,0.5509826152683294,299.188589,281.04458900000003,299.049513576,78.0,0.0,2.474554714896088,266.15514766655446,10.55204176387779,9.04917286933353,11.206671160509853,6.575387400469408,5.081552199366173,6.160301344954333,4.053005101268312,5.2986373204551205,2.072996872632847,2.7921629696916206,1.6020037227825719,1.9615867713119588,-0.09000000000000008,11.981890726096333,5.70898094604794,4.419468990214426,100.4327561105283,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.980208536304467,53.631615078304904,15.653863929361318,0.0,0.0,22.590870627068057,0.0,5.316788604006331,0.0,39.275714880293805,0.0,33.39910203660883,0.0,0.0,5.316788604006331,0.0,0.0,22.590870627068057,12.083681658295921,6.4208216229260096,3.5701822710653963,26.334663090768867,24.26546827384644,0.0,0.0,0.0,12.03,0.0,0.0,0.0,0.0,12.083681658295921,6.4208216229260096,9.133633762762392,0.0,0.0,72.9443391039927,0.0,1.301686875367431,2.334459411480642,0.0,3.5039165249433104,1.4083944444444447,0.0,9.861293829260099,1.1062500000000002,6.603998914504073,0.0,0.5,14.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,4.0,0.0,0.0,0.0,1.0,3.220200000000002,7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+1841,DB09481,Magnesium carbonate,[Mg++].[O-]C([O-])=O,84.31299999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0044545927084982395,0.004571686498820782,-0.001845859456807375,-0.004492797888815403,0.0026952323969453573,0.002714787144213915,-0.004584564361721277,-0.0038107263389974833,0.0036077459808439016,-0.0008808174170553684,-0.003530503949150443,0.004100397694855928,0.002004393609240651,-0.002271267119795084,-0.0016754730604588985,0.003308855462819338,0.003839182434603572,0.0033316127955913544,-0.004553928971290588,0.003940221853554249,-0.0026447181589901447,0.004919153172522783,0.0026212434750050306,-0.0010548726422712207,0.0046331267803907394,0.002394326962530613,0.0017176783876493573,-0.004905731417238712,0.00412346888333559,0.001963208429515362,-0.0019067686516791582,-0.003727407194674015,-0.0048534139059484005,-0.00041763277840800583,-0.0017524509457871318,0.0007480375934392214,-0.0011178209679201245,0.002878438448533416,0.0023465442936867476,0.00015260210784617811,-0.0003183585940860212,-0.0035576268564909697,-0.004826266784220934,-0.0017952724592760205,-0.0036356826312839985,-0.004752171225845814,0.00016226794105023146,0.003454118501394987,0.0028593875467777252,-0.0006154108559712768,0.0027081959415227175,-0.00434171361848712,-0.0010409789392724633,0.0007243911968544126,0.00022481988708022982,0.004082176368683577,0.00022342802549246699,-0.004254435189068317,0.0019310686038807034,-0.0025847801007330418,0.00021341376123018563,0.0042664483189582825,-0.003208027221262455,8.247474397649057e-06,-0.0014859080547466874,0.00039485146407969296,-0.0020263411570340395,-0.003202995518222451,-0.0016887543024495244,-0.003052289830520749,0.001830420340411365,-0.0025775900576263666,-0.0021139329764992,0.0034073800779879093,0.0028004194609820843,0.004211306106299162,-0.003888529958203435,0.0029497980140149593,0.004149442072957754,0.0033961390145123005,-0.003784450003877282,-0.004632850643247366,-0.001220236299559474,-0.0005887912702746689,-0.003581964410841465,0.0009166997042484581,-0.0033529112115502357,-0.0026981430128216743,-0.0022256223019212484,-0.0009170453413389623,0.00430427398532629,-0.004634794779121876,-0.002845851704478264,-0.0033299417700618505,-0.0009722723043523729,0.0033854783978313208,-0.0028022185433655977,0.0032427178230136633,0.0033714044839143753,-0.0016504116356372833,8.333333333333334,-2.333333333333333,8.333333333333334,0.0,84.31299999999999,84.31299999999999,83.96978556,24.0,0.0,0.0,29.87430298092722,3.5773502691896257,2.431851652578137,3.8460652149512318,1.7320508075688772,0.6123724356957946,0.6123724356957946,0.25000000000000006,0.25000000000000006,0.0,0.0,0.0,0.0,0.036233766233766396,8.899960753192607,4.0362337662337655,12746.90135625941,44.7591364403616,15.007591973753232,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,6.155365629538759,0.0,0.0,15.007591973753232,29.208157331778544,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.213054789681411,4.794537184071822,0.0,0.0,29.208157331778544,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.19,6.155365629538759,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753232,0.0,0.0,8.333333333333334,16.666666666666668,0.0,0.0,0.0,-2.333333333333333,0.0,0.0,0.0,5.0,0.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+1842,DB09483,Potassium lactate,[K+].CC(O)C([O-])=O,128.16799999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.4067931175231934,-1.8304824829101562,0.8520978689193726,1.659053087234497,1.0173331499099731,0.252646267414093,1.3189705610275269,-0.5259833931922913,0.291424036026001,-0.6705565452575684,0.6383329629898071,-0.049708291888237,-0.7517095804214478,2.4953551292419434,0.30865103006362915,-0.00624336302280426,2.84916090965271,-0.4610914885997772,1.9914852380752563,1.8487086296081543,0.22215959429740906,2.652529239654541,-0.7794068455696106,-0.321213960647583,1.0065399408340454,0.4675796627998352,-0.6193633675575256,-0.39660322666168213,-2.057723045349121,-0.7032862901687622,-0.767611026763916,-1.2468836307525635,2.6385858058929443,-0.12714926898479462,-0.8185421228408813,-0.10027839243412018,-2.1430864334106445,-1.6919419765472412,0.7348254919052124,-1.5042784214019775,-0.3913949728012085,1.6489124298095703,0.014747429639101028,0.8077118396759033,-2.2922608852386475,1.731415867805481,3.60915207862854,1.8514275550842285,-1.128705620765686,1.3131818771362305,-1.8810555934906006,0.21787986159324646,1.4272518157958984,1.035941481590271,0.8537423014640808,0.09069687873125076,-2.5599048137664795,2.514252185821533,-1.138616919517517,-0.505729079246521,1.7188987731933594,-0.8873711824417114,-2.6309590339660645,-1.490553617477417,1.69566810131073,-0.7680071592330933,0.5353480577468872,-1.053313970565796,2.596011161804199,1.9835975170135498,0.37918585538864136,0.32968375086784363,1.0375995635986328,0.03957129269838333,0.48996075987815857,-0.019099712371826172,1.770997405052185,2.056489944458008,-1.8844077587127686,-3.6569271087646484,1.9443014860153198,-0.7917308807373047,-1.5447248220443726,0.12520231306552887,2.6384425163269043,-0.6462768316268921,2.0508270263671875,2.5967905521392822,-1.4906818866729736,-3.378689765930176,-1.5977866649627686,0.39710018038749695,0.1407226175069809,0.5615171194076538,1.0945703983306885,-3.2137317657470703,1.1001129150390625,1.5021580457687378,-0.24123121798038483,2.417255163192749,9.337962962962962,-1.435185185185185,9.337962962962962,0.0,128.16799999999998,123.12799999999997,127.98757570000001,36.0,0.0,0.0,61.20035947603792,5.1547005383792515,4.34106044561731,7.464166071234971,2.6427344100918364,1.532472583995463,1.532472583995463,0.9950090629444039,0.9950090629444039,0.34111151573446186,0.34111151573446186,0.0,0.0,1.0663636363636364,10.944927322456332,5.207879138743669,7.066363636363637,84.14168955642116,15.007591973753232,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,6.923737199690624,0.0,12.073271675700152,66.39212688003987,5.969305287951849,0.0,0.0,0.0,13.027703587438927,0.0,0.0,0.0,0.0,56.491062301127336,0.0,0.0,0.0,17.17979907054086,4.794537184071822,0.0,6.923737199690624,0.0,0.0,0.0,0.0,60.36,12.073271675700152,9.901064578912528,0.0,51.38453490628663,0.0,6.923737199690624,0.0,0.0,0.0,0.0,5.106527394840706,0.0,0.0,9.337962962962962,17.305555555555554,0.0,-1.435185185185185,0.0,-1.3425925925925932,1.1342592592592593,0.0,0.6666666666666666,7.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,4.0,1.0,0.0,0.0,0.0,0.0,-4.878899999999998,16.687800000000003,-3.3476865 +1843,DB09484,Sodium fluorophosphate,[Na+].[Na+].[O-]P([O-])(F)=O,143.949,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.1865394413471222,1.2210713624954224,-0.5022836923599243,-0.04839480668306351,1.106975793838501,0.8426251411437988,-1.0398589372634888,0.8001980781555176,-1.9306588172912598,-0.453064501285553,1.5010995864868164,1.8484774827957153,-0.7878284454345703,2.2976174354553223,-0.21959993243217468,-0.3968769311904907,0.5545595288276672,0.0021245358511805534,0.8001120686531067,1.5015636682510376,-0.993175208568573,0.4377865195274353,-0.05615515634417534,-0.30290234088897705,-0.3375089764595032,0.5628910064697266,-1.1322027444839478,-1.043489933013916,-1.74873685836792,-0.8837066292762756,0.03640516474843025,-0.8697075247764587,0.5084904432296753,-0.29320773482322693,0.40583375096321106,-0.415630966424942,-0.8840596675872803,-0.9437702298164368,0.2984922528266907,-1.040094256401062,-0.7532505989074707,1.268526554107666,-1.1647671461105347,-0.2521948516368866,-1.418492317199707,0.13388411700725555,0.30284926295280457,0.9881781339645386,-0.7560927867889404,-0.823485255241394,0.1252761036157608,-1.0725080966949463,2.111323356628418,0.1524728685617447,1.8752617835998535,-0.3567013442516327,-0.49079540371894836,1.0010566711425781,-0.7757932543754578,0.6836488246917725,0.3187730312347412,-0.6962159276008606,-0.11839640140533447,0.12383659929037094,1.5678898096084595,0.6610116362571716,-0.05549180880188942,-2.296013355255127,1.293229341506958,0.7803247570991516,-0.8598936796188354,0.27819010615348816,1.0284689664840698,1.0046489238739014,0.6851420402526855,-0.5577296614646912,-0.15359510481357574,0.24877133965492249,1.2292916774749756,-0.8982248902320862,-0.2654084265232086,-0.9817469716072083,-0.8434387445449829,0.2217615246772766,1.530545949935913,0.81377774477005,0.24273206293582916,0.9972529411315918,0.8250747919082642,-0.7761608958244324,-0.7685783505439758,-0.506657063961029,1.5583657026290894,0.1281386762857437,0.014479206874966621,-2.9691381454467773,0.11906875669956207,1.8388264179229736,-0.47466540336608887,0.49135079979896545,10.131944444444445,-5.638888888888889,10.131944444444445,0.0,143.949,143.949,143.93644727,32.0,0.0,-7.999999807500004e-08,59.0704963434966,4.5,4.049922939900775,8.94435013090069,2.0,0.7167534084508694,2.1502602253526084,0.43062646555268524,1.291879396658056,0.0,0.0,0.0,0.0,2.08,16.036198060941828,6.203762376237624,69.0385798816568,84.54039226328499,14.35187149043628,7.906470276271076,0.0,0.0,0.0,59.11457206521587,0.0,4.196905632844476,0.0,0.0,0.0,0.0,0.0,0.0,77.66334918849662,7.906470276271076,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.90139527072083,4.196905632844476,0.0,7.906470276271076,0.0,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,63.19,7.906470276271076,4.196905632844476,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,14.35187149043628,18.569444444444443,0.0,16.875,0.0,0.0,0.0,0.0,0.0,0.0,-5.638888888888889,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-7.2074,8.714500000000001,-3.1647217 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+1846,DB09490,Indium In-111 chloride,Cl[111In](Cl)Cl,217.264103,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.004453448113054037,-0.00461023161187768,-0.0012791386106982827,-0.002173113403841853,0.0036720423959195614,0.002951746340841055,0.0009692636085674167,-0.0017729246756061912,-0.0036423292476683855,0.0003166816313751042,0.00173380586784333,0.004968424327671528,-0.002143775811418891,-0.0016457916935905814,0.0021587081719189882,0.002390191424638033,-0.004746680147945881,-0.00035276566632092,0.004021907225251198,0.0007849771645851433,-0.0019172279862686992,0.0027728350833058357,0.002273641061037779,0.003999345004558563,0.0037243554834276438,0.003450926160439849,-0.0019750092178583145,-0.0017603810410946608,-0.0033443293068557978,-0.0014132772339507937,-0.001676312298513949,-0.0027870696503669024,0.00428164005279541,0.004453641828149557,-0.0007682156865485013,-0.0011362395016476512,-0.004143598489463329,0.00021319765073712915,0.0013195034116506577,0.0022953078150749207,-0.0029572362545877695,0.0044444408267736435,-0.0033113984391093254,0.0009816521778702736,-0.0033857470843940973,0.0005499403923749924,0.0032906203996390104,0.0009008767665363848,-0.0018826567102223635,0.0036087834741920233,0.002727439859881997,0.0027405342552810907,0.0036233486607670784,0.004915183410048485,0.004462097771465778,-0.0012647092808037996,-0.002698309253901243,-0.0009695880580693483,0.0010477368487045169,0.0022324081510305405,-0.003397337393835187,0.001137488172389567,0.003441332606598735,0.0028863372281193733,0.0012423032894730568,0.0037748441100120544,0.0027240628842264414,0.002792039653286338,0.0005076679517515004,-0.0031699389219284058,0.004168777260929346,0.0010372407268732786,-0.0014505016151815653,-0.003283766331151128,-0.0021072933450341225,-0.0006615826860070229,-0.0019894421566277742,-0.001874439651146531,-0.0002009354211622849,0.0001733600947773084,0.003247892251238227,0.003686735639348626,-0.0008359152125194669,0.0011848147260025144,-0.00048734061419963837,-0.0003282878315076232,0.0010447270469740033,0.0009802703280001879,-0.001853563473559916,-0.002527224598452449,-0.0022480315528810024,-0.004192264284938574,0.0032611903734505177,-0.0019415351562201977,-0.0018746781861409545,-0.0010841668117791414,-0.0032976192887872458,0.0049429344944655895,-0.0034510965924710035,0.0008273337152786553,5.015555555555555,-2.2199999999999998,5.015555555555555,2.2199999999999998,217.264103,217.264103,215.81166104,24.0,0.0,2.3237900077244498,8.0,3.5773502691896257,1.7112436882173077,7.274663603290462,1.7320508075688772,0.6546536707079772,13.174650984805199,0.24743582965269675,14.93865004965718,0.0,0.0,0.0,0.0,1.7401298701298702,5.740129870129869,2.9510945540938143,9.273969274018178,43.291865280123154,0.0,0.0,0.0,0.0,0.0,43.62041103050633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.62041103050633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.731827544243824,17.888583486262508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.888583486262508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.731827544243824,0.0,-2.2199999999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.046666666666667,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.6877,23.313000000000002,-4.289747 +1847,DB09494,Cetyl 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+1849,DB09496,Octinoxate,[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C(=O)OCC(CC)CCCC,290.403,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-21.25923728942871,-8.213313102722168,-21.009593963623047,-18.896663665771484,3.9149484634399414,23.55324363708496,9.491405487060547,-18.927845001220703,-5.721443176269531,0.9222503900527954,-5.7806243896484375,5.811445713043213,-28.157562255859375,20.09967613220215,-3.6128644943237305,-12.142460823059082,1.5314245223999023,1.8207343816757202,2.5570738315582275,24.041791915893555,12.705089569091797,16.943405151367188,-0.719836950302124,2.602675676345825,-2.69437313079834,8.331493377685547,-12.751935005187988,-6.103144645690918,-15.993616104125977,-6.529858112335205,-9.927274703979492,-13.271108627319336,13.239335060119629,-4.3109965324401855,0.11190038919448853,-4.823775291442871,-19.181238174438477,-13.647212982177734,-13.34752368927002,-6.460543632507324,6.124005317687988,13.880261421203613,8.112936019897461,-0.5633081793785095,-15.189586639404297,4.912302494049072,27.905620574951172,22.03653335571289,-7.711345672607422,-31.312156677246094,1.2552597522735596,-0.9629731178283691,23.801620483398438,4.086040019989014,14.726366996765137,-2.352457284927368,-3.1578361988067627,30.323518753051758,-26.185026168823242,5.711435794830322,-3.839730978012085,-1.0462676286697388,-15.868891716003418,-11.335658073425293,19.45015525817871,-14.620796203613281,0.29318487644195557,-7.023434162139893,8.006107330322266,23.333118438720703,-5.91645622253418,14.835134506225586,-9.133007049560547,7.213313579559326,-7.58069372177124,6.423916339874268,-4.361234188079834,-10.469633102416992,-13.295708656311035,-11.954870223999023,-0.14062801003456116,-25.25275230407715,-24.35087776184082,19.561933517456055,20.835248947143555,31.439910888671875,8.131814956665039,21.46550750732422,-11.037060737609863,-6.7368621826171875,14.41474723815918,-4.546213626861572,16.34849739074707,3.871746778488159,1.2132160663604736,-20.902484893798828,-1.4588048458099365,19.66011619567871,-21.674970626831055,-5.328442096710205,11.699937562988158,-0.27706803245989753,11.699937562988158,0.27706803245989753,290.403,264.19499999999994,290.18819469199997,116.0,0.0,2.3890499867474433,434.28159022255244,15.501789232183624,13.30173066165171,13.30173066165171,10.189401807851763,7.680305102088033,7.680305102088033,5.153035119423426,5.153035119423426,3.5322387339306816,3.5322387339306816,2.025492683182333,2.025492683182333,-1.7699999999999996,17.282002080083203,10.02902707933486,6.979545248352174,127.50971801912955,9.473725907600098,5.749511833283905,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,45.2426734050825,36.1109334045415,6.076020106833881,13.716679505790452,14.268263091671919,12.045325394785731,0.0,0.0,5.917906046161393,39.53076089108528,13.716679505790452,35.90493987237732,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,19.6859847937423,9.53140013787187,5.917906046161393,45.094212382782274,30.34148838068032,0.0,6.076020106833881,0.0,35.53,0.0,4.794537184071822,0.0,5.969305287951849,12.52478801067431,24.15460657083292,18.9176633526859,13.185817648111414,24.26546827384644,13.847474399381248,9.473725907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+1850,DB09498,Strontium chloride 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+1851,DB09499,Thiosulfuric 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+1852,DB09501,Ferric ammonium 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629523 +1853,DB09502,Fludeoxyglucose 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+1856,DB09513,Urea 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208 +1858,DB09517,Sodium ferric gluconate 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+1861,DB09536,Titanium dioxide,O=[Ti]=O,79.865,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0002964700688607991,-0.0032464407850056887,0.0034788844641298056,0.0012038933346047997,0.0018673361046239734,0.00276877055875957,-0.001565713668242097,0.0017763918731361628,0.001922460040077567,-0.004001264926046133,-0.004472542554140091,-0.004866802133619785,0.0003233839524909854,-0.002079018158838153,0.004979811143130064,0.004498014226555824,-0.004941199440509081,0.003332702908664942,-0.004941772669553757,-0.002578975632786751,0.0017433500615879893,0.0008144768653437495,-0.004786978475749493,0.0040566991083323956,0.0022013939451426268,-0.0010417765006422997,-0.002347218804061413,0.0035593677312135696,0.0015699180075898767,-0.00023459461226593703,0.002713426249101758,0.0029616255778819323,0.004190353211015463,-0.0018083639442920685,0.004982812330126762,0.004731894936412573,0.004616658203303814,0.00028614196344278753,-0.0029707171488553286,0.004390560556203127,0.0013149906881153584,-0.0011242853943258524,0.0006542679038830101,-0.0029118324164301157,0.0009330267203040421,0.002819634275510907,-0.001886570593342185,0.00404088431969285,0.0010997421341016889,-0.0035477103665471077,0.0032079932279884815,-0.0026982787530869246,0.004989805165678263,-0.0010072937002405524,-0.00027375860372558236,-0.0012949578231200576,-0.0028477224987000227,-0.003688178490847349,-2.632458199514076e-05,0.0013945576502010226,0.003079955466091633,-0.004034318029880524,-0.002807421376928687,0.004854272585362196,-0.0015498526627197862,0.004749426618218422,0.0014186111511662602,0.0021339079830795527,0.003131917444989085,0.0012942977482452989,-0.0026594495866447687,0.0005379621870815754,-0.001807462191209197,0.003770561655983329,0.0038802693597972393,-0.0037143933586776257,-0.002224604832008481,-0.004371335729956627,0.0017029286827892065,0.002384369494393468,-0.0005771832657046616,-0.001307666883803904,0.0038418613839894533,-0.0038212405052036047,0.00259096035733819,0.001801764708943665,-0.004985855892300606,-0.0015413491055369377,-0.00275254319421947,-0.0034855010453611612,-0.003568570828065276,0.002840594155713916,-0.0003329470055177808,-0.002387905027717352,0.0007502517546527088,-0.004305889364331961,0.00045233473065309227,-0.0024490077048540115,-0.0026149731129407883,0.0016201860271394253,8.5,-2.0,8.5,2.0,79.865,79.865,79.93777554,16.0,0.0,3.2659863237109046,23.774437510817343,2.7071067811865475,1.3164965809277263,2.8780493937365565,1.4142135623730951,0.4082482904638631,1.6832508230603467,0.08333333333333336,0.3435921354681385,0.0,0.0,0.0,0.0,0.31428571428571445,3.314285714285715,2.314285714285715,2.3142857142857154,26.406113307128383,0.0,0.0,0.0,0.0,0.0,25.740120797308574,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.740120797308574,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.740120797308574,0.0,0.0,0.0,0.0,0.0,0.0,34.14,19.090898434604195,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.649222362704378,17.0,-2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-0.2401,1.373,-4.205956 +1862,DB09543,Methyl salicylate,COC(=O)C1=CC=CC=C1O,152.14899999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.861988067626953,-2.4046902656555176,-3.3493518829345703,-8.968820571899414,4.289698600769043,-0.14746463298797607,2.8544371128082275,-4.846005439758301,-3.7203001976013184,-0.854891836643219,2.529392957687378,1.5599019527435303,-7.7953362464904785,3.8246493339538574,0.26791849732398987,-5.756409645080566,1.1402562856674194,-1.0602964162826538,2.965941905975342,4.86812686920166,6.227707386016846,7.0821123123168945,1.224800944328308,2.7298693656921387,-2.6761207580566406,0.541722297668457,-4.584532737731934,-3.294973611831665,-2.9977328777313232,-3.925825595855713,-0.22321173548698425,-3.1564114093780518,2.1494076251983643,-1.6088792085647583,1.3762913942337036,-0.3047776222229004,-1.2685610055923462,-4.70072078704834,-4.594418048858643,-2.3828670978546143,3.7481536865234375,4.085359573364258,2.3704264163970947,1.0748018026351929,-3.4642601013183594,0.3496312201023102,7.440248012542725,3.815593957901001,1.5735989809036255,-8.809473037719727,-2.93760085105896,-0.6990500688552856,6.548205375671387,2.4921395778656006,3.147552728652954,-5.188682556152344,-1.6387534141540527,10.988779067993164,-7.41578483581543,-1.5753026008605957,-5.32653284072876,1.8558958768844604,-8.103647232055664,1.2175779342651367,0.6245213150978088,-3.794180393218994,1.5626720190048218,-0.377815842628479,4.028832912445068,8.060755729675293,-3.483614444732666,3.3414971828460693,-3.2738938331604004,-1.9350779056549072,-8.983382225036621,1.1585670709609985,-2.9256114959716797,-7.86467981338501,-4.838641166687012,-6.2071027755737305,-0.8745310306549072,-5.418285369873047,-7.2235331535339355,5.782905578613281,5.405115127563477,4.517919540405273,-0.6099158525466919,2.0566463470458984,-3.8301239013671875,-3.8040592670440674,-0.19438105821609497,-1.2793084383010864,3.1868741512298584,0.9856298565864563,-1.9451950788497925,-6.01780366897583,3.4168572425842285,5.953904151916504,-3.0839180946350098,-2.5109190940856934,10.852037037037038,-0.5249074074074074,10.852037037037038,0.056157407407407156,152.14899999999997,144.08499999999998,152.047344116,58.0,0.0,3.0326621558006566,267.7946100817276,8.267584713501616,6.073111253186188,6.073111253186188,5.253218857624055,3.1174536478673316,3.1174536478673316,2.00873068223107,2.00873068223107,1.309358947710324,1.309358947710324,0.7562084325647941,0.7562084325647941,-1.51,7.595374077976819,3.0531381005525,1.490370509139573,64.23058843003683,9.843390348640755,11.3129633249809,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.13273413692322,12.13273413692322,0.0,7.109797541277533,14.637927532712576,5.969305287951849,0.0,0.0,0.0,0.0,7.109797541277533,29.828919765543436,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,18.18563022407009,4.736862953800049,0.0,10.357988675768818,24.26546827384644,0.0,0.0,0.0,46.53,5.969305287951849,4.794537184071822,0.0,11.3129633249809,0.0,0.0,19.242531678200752,12.13273413692322,0.0,4.736862953800049,5.106527394840706,4.4181481481481475,0.0,10.852037037037038,9.111203703703703,0.1898148148148151,-0.5810648148148145,6.237268518518519,0.0,0.0,1.2725925925925925,0.125,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+1863,DB09546,Iobenguane sulfate 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+1865,DB09555,Dexchlorpheniramine maleate,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1,390.8670000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-13.858260154724121,-8.122071266174316,-19.972116470336914,-12.189638137817383,24.502765655517578,10.632331848144531,4.738241672515869,-11.505451202392578,-1.0087873935699463,-20.25371551513672,12.446805953979492,-3.2066776752471924,-41.8140754699707,23.60957908630371,-17.025035858154297,-24.279403686523438,5.376398086547852,2.1621766090393066,4.880935192108154,27.16852569580078,-2.4391262531280518,23.9571533203125,13.352229118347168,16.47280502319336,-15.903416633605957,0.9168087840080261,-6.559566497802734,-10.566272735595703,-30.021175384521484,-16.45610237121582,-12.53567123413086,-15.479146003723145,15.638792991638184,10.561635971069336,2.744180679321289,4.7860589027404785,-8.982473373413086,-10.073701858520508,-11.734269142150879,-12.212799072265625,21.979238510131836,11.534175872802734,4.5612406730651855,-20.48021125793457,-9.246294021606445,6.317882061004639,21.519790649414062,3.295696496963501,19.547677993774414,-15.228558540344238,-5.905272483825684,9.309318542480469,23.844680786132812,3.1547350883483887,16.346721649169922,-10.62166976928711,-8.796499252319336,41.89115905761719,-35.56991958618164,-3.3982157707214355,-23.929779052734375,12.391825675964355,-22.7521915435791,7.54434061050415,13.445793151855469,-7.329451560974121,0.368449330329895,-13.395549774169922,2.92257022857666,28.902557373046875,-23.67662239074707,17.02398109436035,-37.932003021240234,0.403940349817276,-15.238208770751953,0.4648178815841675,5.301457405090332,-9.172224998474121,-7.53524112701416,-11.937417984008789,-1.8103365898132324,-24.34402084350586,-27.092355728149414,29.410768508911133,22.21909523010254,22.972360610961914,13.54438591003418,19.4183292388916,-5.320033550262451,-6.364743232727051,6.643539905548096,-7.961923122406006,26.261184692382812,12.541415214538574,-14.722845077514648,-32.36935043334961,-1.3542498350143433,30.28795051574707,-6.294564723968506,7.19937801361084,9.553611111111111,-1.2570370370370372,9.553611111111111,0.3202469135802468,390.8670000000001,367.6830000000001,390.1346348960001,144.0,0.0,3.8723681588532504e-07,730.3368450633944,20.233840039752494,15.248381959395768,16.004310905414222,12.790601455632679,8.243229268799507,8.621193741808733,5.9604998564339,6.396935636905885,3.550640664186599,3.8026169795260842,2.2923673985981092,2.4183555562678523,-2.6999999999999993,22.341152263374486,11.827064683726485,9.532935638341046,163.28346405898648,15.11296452053189,0.0,0.0,0.0,0.0,11.938610575903699,4.9839785209472085,9.589074368143644,0.0,0.0,29.800041095617345,56.8898417597364,34.98335114003202,0.0,19.802129157825057,23.539550466136212,0.0,9.883888251797686,0.0,12.338727669087403,20.640100371266954,77.09346606479889,0.0,0.0,0.0,0.0,0.0,11.600939890232516,52.67565398864975,9.589074368143644,0.0,23.59610715563286,60.813453264512106,5.022633313741326,0.0,0.0,90.72999999999999,11.938610575903699,9.589074368143644,0.0,0.0,18.069946259829155,23.682139337428374,5.563451491696996,0.0,30.462311845459517,42.1783334225369,21.813994679913925,0.0,5.966028255437977,25.811802073710144,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+1866,DB09561,Sodium glycerophosphate,[Na+].[Na+].OCC(O)COP([O-])([O-])=O,216.03699999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.6066457033157349,4.020509243011475,-2.723008155822754,5.724852561950684,3.206537961959839,4.908250331878662,2.6595869064331055,-0.29618462920188904,-2.590991497039795,-7.000790119171143,6.072185516357422,1.849353313446045,-0.6087293028831482,2.3391873836517334,1.4288456439971924,-7.406339645385742,1.528437852859497,3.6032156944274902,8.302556037902832,4.35011100769043,-4.440202713012695,3.6991429328918457,-0.005942046642303467,3.6182477474212646,-0.5075186491012573,0.2288018763065338,-6.674988746643066,2.7809340953826904,-7.6339640617370605,-6.207971096038818,-2.098541498184204,-4.397563457489014,8.088438987731934,-3.0868256092071533,4.207068920135498,0.08054366707801819,-2.5612785816192627,-13.032541275024414,0.8185465335845947,-1.2253179550170898,-4.363500118255615,4.00206995010376,-3.2664601802825928,1.4672731161117554,-7.750171184539795,-2.280062198638916,6.249211311340332,1.4236788749694824,0.8904938101768494,-0.6607532501220703,-1.4167673587799072,-7.736891269683838,4.042847633361816,0.44186097383499146,9.860976219177246,-2.732905626296997,-0.1234765350818634,6.12253475189209,-6.594253063201904,0.15907348692417145,0.556189239025116,0.011251509189605713,-3.1998982429504395,3.2325291633605957,9.932069778442383,-3.7036566734313965,-1.3953628540039062,-8.400964736938477,6.658694267272949,-0.8762893676757812,-0.3387693166732788,-0.23277410864830017,4.919726848602295,3.3030612468719482,0.7728252410888672,0.23763427138328552,-2.2616662979125977,0.842572808265686,2.858240842819214,-8.061369895935059,1.6349925994873047,-2.1384310722351074,-2.54522967338562,1.754321575164795,7.9609270095825195,2.2865793704986572,3.2934658527374268,5.151639938354492,-1.4515665769577026,-3.0384955406188965,-2.3795199394226074,-2.036184310913086,4.3571858406066895,4.101881980895996,4.439643383026123,-3.7306230068206787,-4.614660263061523,4.014793872833252,-0.5592467784881592,6.922191619873047,9.708880385487529,-5.003881172839506,9.708880385487529,0.0,216.03699999999998,208.98099999999997,215.97756313400004,62.0,0.0,-4.0499995128750603e-07,136.75488750216348,8.198670612749268,6.966197779918048,11.860624970917964,4.454507021897173,2.40989511462676,3.870488601307203,1.579377399140184,2.7320034798872617,0.6357853146725162,1.10108427918934,0.23002968158980702,0.584679789430475,2.03,19.579224113910055,9.579885719888498,14.54838502438845,114.13602541481269,29.08867344182951,6.103966387748303,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.036461052158007,88.20324550704538,7.822697123132171,0.0,0.0,0.0,6.103966387748303,13.213763929025836,0.0,0.0,0.0,68.90139527072083,0.0,0.0,7.822697123132171,29.53078510645555,9.088795446643147,0.0,0.0,0.0,0.0,0.0,0.0,112.88,27.14042743990631,14.35187149043628,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,10.213054789681411,13.325315570672714,0.0,19.417760770975057,16.555195263290504,0.0,0.0,0.0,-1.3229398148148148,-1.3325617283950617,-5.003881172839506,1.0,12.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,9.0,4.0,0.0,0.0,0.0,0.0,-8.807100000000002,26.65109999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+1867,DB09563,Choline 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+1871,DB11068,Selenic acid,O[Se](O)(=O)=O,144.97199999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.17709505558013916,-0.5599497556686401,-0.3593536615371704,-0.1931857019662857,-0.39377129077911377,0.2557055354118347,-0.08316171169281006,0.3674125671386719,-0.9214036464691162,0.9710583090782166,0.1471715122461319,-0.028317224234342575,-0.6935298442840576,0.4466671645641327,-0.1773352026939392,-0.4061974883079529,-0.43859994411468506,0.5114710927009583,-0.5891603231430054,0.3103387653827667,-0.12370456010103226,0.5766727924346924,-0.2406190037727356,-0.6445179581642151,-0.6214330196380615,-0.17376196384429932,-0.40241754055023193,-0.46785348653793335,-1.2792255878448486,0.2624475061893463,-0.5195719599723816,-0.1689567118883133,0.5942116975784302,-0.4705577492713928,0.050032082945108414,0.3056829571723938,0.18980179727077484,0.7174967527389526,-0.18329545855522156,-0.27924519777297974,0.8822656869888306,-0.1686958223581314,0.79911208152771,-0.12911346554756165,-0.5542334914207458,0.3562694787979126,-0.26606571674346924,0.6692584753036499,-0.3845289349555969,-1.036712646484375,-0.727771520614624,-0.36054250597953796,0.19510962069034576,0.4199807941913605,0.8291943073272705,-0.17888374626636505,-1.0663723945617676,0.6704447865486145,-0.8840312957763672,0.0929633378982544,0.03751150518655777,0.8020226955413818,0.2784755527973175,-0.1867142915725708,0.11479403078556061,-0.43389004468917847,0.510982871055603,0.07034972310066223,0.11264605075120926,0.2676301598548889,-0.8130480051040649,2.210834264755249,0.9543178677558899,0.706487774848938,0.03074101358652115,-0.20077767968177795,0.244563490152359,-0.042276542633771896,0.5199308395385742,0.36181673407554626,0.083749920129776,-0.0248236246407032,-1.3225350379943848,0.23826049268245697,0.7866879105567932,0.003943200223147869,-0.18450376391410828,0.06863868236541748,-0.24475282430648804,-1.1784800291061401,-0.31260883808135986,-0.03999423608183861,0.7862175703048706,0.2974235415458679,0.622020959854126,-1.2411766052246094,-0.1187487542629242,-0.32266169786453247,0.38502126932144165,0.6527837514877319,8.815972222222221,-5.25,8.815972222222221,5.25,144.97199999999998,142.956,145.911829844,32.0,0.0,4.062942298971397,86.81635834269238,4.5,2.119172062391505,3.8322441154872844,2.0,0.6984817050034442,3.6294174036699047,0.44783343683672183,2.3270107977881693,0.0,0.0,0.0,0.0,0.03948051948051945,5.039480519480519,1.0231164726252782,10779.507624563816,30.329196711785475,0.0,0.0,0.0,0.0,0.0,29.41553046193461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.04715193784483,13.36837852408978,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.746086520092078,7.669443941842533,0.0,0.0,0.0,0.0,0.0,0.0,74.6,13.36837852408978,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.04715193784483,31.875,-5.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,0.0,0.0,0.0,0.0,0.0,-1.7324000000000002,11.5646,-52.244186 +1872,DB11071,Phenyl 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0.0,2.0,2.6114000000000006,59.50730000000002,-2.7242973 +1873,DB11072,Hydrogen fluoride,F,20.006,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0013328279601410031,0.00464863795787096,0.002971762791275978,-0.0032838177867233753,-0.002724065911024809,0.0036462186835706234,-0.0018932106904685497,0.002516515087336302,0.0002754992456175387,-0.003289595479145646,0.004708393942564726,-0.0031677158549427986,0.004508486948907375,-0.0010813858825713396,0.0010486465180292726,0.0017320130718871951,-0.0024247823748737574,0.0009308711742050946,-0.001499542617239058,-0.0020395228639245033,0.002673641312867403,0.0022920158226042986,0.0004222956486046314,-0.0021128945518285036,-0.0023766495287418365,-0.0027456574607640505,0.0008115649106912315,0.0001312788954237476,-0.0005981770227663219,-0.002717557828873396,0.00021739582007285208,0.0018039107089862227,-0.0013432890409603715,0.00046536134323105216,0.004754559136927128,0.004813579376786947,0.0032622632570564747,-0.0019025694346055388,0.0035823953803628683,-0.0003796106611844152,0.004730984102934599,0.0003900219453498721,0.004777071066200733,0.0018493600655347109,0.0034187384881079197,-0.0044447025284171104,-0.0012236854527145624,-0.003186075249686837,0.0002845345588866621,-0.001456627738662064,-0.004846915602684021,-0.001724718720652163,0.0014408088754862547,-0.004505862016230822,0.001040050876326859,-0.0005147696938365698,-0.0009470279328525066,-0.0029250907246023417,-0.003166492795571685,-3.7483499909285456e-05,0.004082442261278629,0.0007551593007519841,-0.0031391060911118984,0.004445150960236788,-0.0033664482180029154,0.0005814850446768105,0.00032779781031422317,-0.004950364585965872,-0.0028957941103726625,0.0010503891389817,0.0030398897361010313,0.004742888268083334,-0.0034365139435976744,-3.14421922666952e-05,-4.7767593059688807e-05,0.002310321433469653,0.003273996990174055,0.004513976629823446,0.0028389375656843185,0.0013580112718045712,-0.0025714277289807796,0.0009949470404535532,-0.0003561869671102613,0.00308344978839159,0.0018112873658537865,0.004400178324431181,0.003772900439798832,0.00023741082986816764,0.001571538974530995,0.0005505817825905979,0.0038919730577617884,0.004124598111957312,0.0022748287301510572,0.004364119376987219,-0.0022718976251780987,0.0033074594102799892,0.0016372661339119077,0.002173532033339143,0.004028173629194498,-0.0028448295779526234,0.0,0.0,0.0,0.0,20.006,18.998,20.006228252,8.0,0.0,0.0,0.0,0.0,0.4082482904638631,0.4082482904638631,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.07,0.9300000000000014,-16.355714285714303,-61.2128571428572,6.09714072430475,0.0,0.0,0.0,0.0,0.0,0.0,4.704396381733906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.704396381733906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.704396381733906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.704396381733906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.15250000000000002,2.503,-4.285992 +1874,DB11073,Cetylpyridinium,CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1,304.5419999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.074514627456665,-1.576676607131958,-6.520051002502441,2.222978115081787,10.686747550964355,11.367323875427246,4.342924118041992,-11.760231018066406,-7.8879170417785645,-1.1305406093597412,0.591893196105957,-0.3695032596588135,-10.96937370300293,10.259185791015625,-6.720439434051514,-0.7939592599868774,2.426518201828003,10.268128395080566,6.217804431915283,15.997100830078125,0.5979485511779785,11.51365852355957,0.3617086112499237,5.75624942779541,-3.2636427879333496,4.494665145874023,-5.293873310089111,-1.8575656414031982,-3.0553665161132812,-5.070059299468994,-9.345144271850586,2.044212818145752,10.18432331085205,-12.771746635437012,-2.0642499923706055,-10.738565444946289,1.1267529726028442,-13.757675170898438,-9.61811351776123,-0.39744871854782104,4.038269996643066,9.627191543579102,-1.2865221500396729,-13.012083053588867,-8.869290351867676,-4.99490213394165,16.4311580657959,12.204816818237305,-5.1246843338012695,-5.874427795410156,0.8229890465736389,-14.675958633422852,9.674654960632324,0.3872816562652588,14.297987937927246,-7.533303260803223,4.566610813140869,26.20462989807129,-12.020890235900879,-5.671092987060547,-0.457376629114151,4.05740213394165,2.616485595703125,-0.4793989956378937,20.97978973388672,6.838112831115723,-3.2207789421081543,-7.592422008514404,7.486481189727783,20.878406524658203,-3.7444050312042236,10.175207138061523,-11.994394302368164,8.556567192077637,-9.607892990112305,-2.4913101196289062,-3.0912423133850098,-9.157629013061523,-2.1047258377075195,-4.430008888244629,-6.803791046142578,-11.489786148071289,-9.972125053405762,8.746569633483887,8.20160961151123,9.208246231079102,0.847210705280304,17.32828140258789,-2.9120397567749023,-2.0258467197418213,-0.13638761639595032,-1.0594203472137451,8.925602912902832,7.630500793457031,-5.0240254402160645,-14.81897258758545,7.210241794586182,-0.38588425517082214,-4.324371337890625,-0.09743443131446838,2.2921732667224934,1.1794357638888888,2.2921732667224934,1.1794357638888888,304.5419999999999,266.23799999999994,304.29987663609,126.0,0.0,1.7306980473419378,319.9388418843404,15.719485892920583,14.940566659246306,14.940566659246306,10.931851652578137,9.873065660031044,9.873065660031044,6.709513111822233,6.709513111822233,4.547172082578516,4.547172082578516,3.0723105827730084,3.0723105827730084,-0.8500000000000001,19.197281323877068,15.061393179073523,11.771181234226963,138.70009641738457,0.0,6.544756405912575,12.393687143226153,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,90.03996374326438,6.4208216229260096,18.55355575984923,0.0,4.567099647791355,0.0,0.0,0.0,0.0,103.35999632656737,0.0,30.59278834861098,0.0,0.0,4.567099647791355,0.0,0.0,0.0,0.0,6.544756405912575,0.0,96.81523992065479,30.59278834861098,0.0,0.0,0.0,3.88,0.0,0.0,0.0,0.0,0.0,0.0,96.43625912687675,0.0,0.0,42.08362519609297,0.0,2.2921732667224934,0.0,0.0,0.0,0.0,0.0,6.314808116100375,24.421409586565744,3.4716090306113823,0.0,0.7619047619047619,22.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,15.0,0.0,0.0,0.0,1.0,6.455400000000006,96.94900000000008,-3.1297326 +1875,DB11079,Trolamine salicylate,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,287.312,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-13.943147659301758,-5.986512184143066,-7.813114166259766,-5.513543605804443,5.3245062828063965,-1.8437936305999756,4.021267890930176,-4.924465179443359,0.35324162244796753,-9.847496032714844,6.001890659332275,-0.8732324242591858,-13.654977798461914,10.713214874267578,-0.5973343253135681,-3.813525676727295,5.984562873840332,-9.145506858825684,14.324771881103516,12.359687805175781,1.9767377376556396,14.866037368774414,-0.744283139705658,7.058764457702637,-3.745128631591797,-4.880990505218506,-9.9508056640625,-1.483203649520874,-8.640446662902832,-4.185619831085205,-1.7819106578826904,-8.408243179321289,5.0790815353393555,-4.246637344360352,2.5339860916137695,-6.528478145599365,-4.238523006439209,-14.608970642089844,-5.386763572692871,-1.8006346225738525,4.64168643951416,5.704819202423096,6.774747371673584,-3.746159553527832,-10.644633293151855,1.8560426235198975,12.714237213134766,3.699289560317993,7.5740251541137695,-15.098456382751465,-7.8142008781433105,-9.740610122680664,14.111205101013184,14.289522171020508,1.8631227016448975,-8.871460914611816,0.12760746479034424,25.83570098876953,-9.045112609863281,-3.1534998416900635,-3.2394227981567383,4.73801326751709,-2.7949488162994385,0.5116265416145325,3.528245210647583,-6.043718338012695,8.6127290725708,-9.66092586517334,7.32074499130249,10.091858863830566,-8.951105117797852,7.095281600952148,-4.852907657623291,-5.713357925415039,-5.663171768188477,-6.538792610168457,-4.0641374588012695,-12.170448303222656,-4.524484157562256,-4.563584327697754,-1.579813003540039,-11.381065368652344,-22.71601104736328,5.095396995544434,10.895456314086914,10.822489738464355,9.977584838867188,6.872203826904297,-7.272810935974121,-3.660278558731079,-8.907075881958008,-3.3756654262542725,9.273796081542969,4.390206336975098,-6.8770432472229,-16.446210861206055,-0.16842016577720642,9.270476341247559,-7.420986175537109,-0.9585422277450562,10.26175925925926,-1.1128703703703706,10.26175925925926,0.0671296296296291,287.312,266.14399999999995,287.136887392,114.0,0.0,3.6099999251400017e-07,370.6143972461478,15.380468888623982,11.143571627341402,11.143571627341402,9.561279270114502,6.126054606022542,6.126054606022542,3.8347628025921674,3.8347628025921674,2.3831416602789615,2.3831416602789615,1.4141635106874104,1.4141635106874104,-1.6699999999999997,18.33,11.181399764195739,7.69649600534586,116.88435360502967,25.532636974203527,11.3129633249809,0.0,0.0,0.0,5.969305287951849,4.899909730850478,4.794537184071822,0.0,0.0,12.13273413692322,12.13273413692322,19.634269217737724,19.820645893538753,30.327174158275348,5.969305287951849,0.0,4.899909730850478,0.0,0.0,39.45491511127648,29.828919765543436,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,75.85676710428234,0.0,0.0,10.357988675768818,24.26546827384644,0.0,0.0,0.0,121.46000000000002,5.969305287951849,4.794537184071822,0.0,31.133609218519652,19.634269217737724,0.0,12.13273413692322,17.032643867773697,0.0,0.0,25.532636974203527,0.0,0.0,12.053425925925927,42.76074074074074,-0.0671296296296291,-1.3119444444444444,5.811574074074074,0.0,1.7533333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+1876,DB11080,Silver nitrate,[O-][N+](=O)O[Ag],169.872,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.004488219972699881,0.002267675008624792,-9.76567534962669e-05,0.001427051261998713,0.003880202304571867,-0.003645308781415224,-0.002293327124789357,-0.0007040399359539151,-0.0037473891861736774,0.0030588475055992603,-0.0020165021996945143,0.0021620795596390963,0.0047902073711156845,5.513466021511704e-05,-0.0035664730239659548,-0.004154300782829523,-0.003609912935644388,-0.0005592819070443511,-0.0009143204079009593,0.0016273143701255322,-0.004269998520612717,-0.0002377242490183562,0.0025053382851183414,-0.0007792808464728296,0.0038340603932738304,-0.002164662815630436,0.0037457384169101715,-0.0006475247791968286,0.0009511367534287274,-0.003186583984643221,0.004214989487081766,-0.004235516302287579,0.0036823146510869265,-0.0030677430331707,-0.0009850618662312627,-0.001445678761228919,-0.0039330036379396915,-0.0010110107250511646,0.004601042717695236,-4.473809531191364e-05,0.0009113882551901042,0.00013313876115716994,-0.0020695917773991823,0.004843005910515785,-0.003361724317073822,-0.0024702667724341154,-0.003598712617531419,0.0035479816142469645,-0.0049563380889594555,0.0001489847054472193,0.004827139433473349,-0.0011277153389528394,0.002170396037399769,-0.0049529606476426125,0.0019362794701009989,-0.003936625085771084,-0.003509923815727234,-0.0049623711965978146,0.0032157595269382,0.0017101765843108296,-0.0010170664172619581,-0.0019622836261987686,0.002002324443310499,0.004532007500529289,0.0037619653157889843,0.0034953372087329626,0.002788949990645051,-0.004862801171839237,0.0007549621514044702,0.0012782432604581118,-0.00025926396483555436,0.0012095083948224783,-0.0006992394919507205,0.0032663054298609495,0.0023215811233967543,0.0009613563888706267,-0.003149646334350109,0.00432286411523819,-0.00020804257655981928,-0.0032281994353979826,0.003939012065529823,-0.002351757837459445,0.003928340971469879,-0.002444598823785782,0.0035021286457777023,0.0011267707450315356,0.0037698959931731224,0.0011183831375092268,0.002772758947685361,-0.0036560269072651863,0.0035631840582937002,0.002692956943064928,-0.0044247605837881565,-0.0003126574738416821,0.0046988301910459995,0.004893820732831955,0.000529347627889365,0.0008409228175878525,0.003722363617271185,-0.003852990921586752,8.90388888888889,-0.9594444444444443,8.90388888888889,0.9594444444444443,169.872,169.872,168.89291486,34.0,0.0,2.8473789230876716,42.1577218810798,4.284457050376173,1.973469811469311,3.4557236369232367,2.270055610029662,0.6708140484844989,1.2759416387595857,0.278654986006297,0.5492762713894439,0.04494665749754948,0.2659080117391553,0.0,0.0,-0.05974025974025965,4.940259740259743,2.194050116001337,3.9402597402597426,40.63053519806559,0.0,0.0,0.0,0.0,0.0,40.01001581895734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.89569755019177,0.0,0.0,0.0,0.0,0.0,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,5.086619042932543,24.809078507259226,10.114318268765572,0.0,0.0,0.0,0.0,0.0,52.370000000000005,5.086619042932543,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.809078507259226,10.114318268765572,3.2822222222222224,2.1294444444444443,8.90388888888889,7.9444444444444455,0.0,0.0,0.0,0.0,0.0,0.0,0.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+1877,DB11081,Aluminum chloride,Cl[Al](Cl)Cl,133.341,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,3.231289383620606e-06,0.0030909718479961157,0.0038755214773118496,-5.941393465036526e-05,-0.0034606975968927145,-0.0033970277290791273,-0.003496746066957712,-0.0017416360788047314,0.004509660415351391,-0.0045310440473258495,-8.08470940683037e-05,0.001665911404415965,0.0031456027645617723,-0.004557655658572912,0.0013382377801463008,0.002332456177100539,-0.0008394281612709165,-0.00456701684743166,-0.0005331054562702775,0.00453187944367528,0.00212313374504447,-9.01695093489252e-05,-0.004744109697639942,0.0037191191222518682,0.0011764329392462969,0.004566994030028582,-0.000551423872821033,-0.004347754176706076,0.0007133038016036153,0.003943537827581167,0.004132809583097696,-0.0038137997034937143,0.002245245734229684,0.004873227793723345,-0.0009507380309514701,0.001743791624903679,-0.001417543855495751,0.004883601330220699,-0.004988005384802818,-0.0015590712428092957,-0.0009173967409878969,-0.0020777699537575245,-0.0022715532686561346,-0.0030242407228797674,-0.0035646981559693813,-0.00045179814333096147,1.7738226233632304e-05,0.0003354994114488363,0.00030834783683530986,-0.0011090682819485664,0.004526759497821331,-0.004423215519636869,0.0022785139735788107,-0.001063507399521768,0.003516875673085451,-0.0018142848275601864,0.00038645544555038214,0.003280705539509654,-0.0024231343995779753,0.0031238028313964605,-0.0017453785985708237,0.00047841318883001804,0.0007008762331679463,0.0025287310127168894,0.001424107700586319,-0.002402401063591242,-0.0042282650247216225,-0.0017540263943374157,-0.0036140873562544584,0.0031329826451838017,0.0034099461045116186,0.0017204892355948687,0.0011825637193396688,0.0042107668705284595,-0.004627254791557789,0.0004950239672325552,-0.0028653759509325027,-0.0046239737421274185,0.002014524769037962,-0.0038435254245996475,-0.0011489692842587829,-0.0003139474429190159,-0.0002027318550972268,0.0026626968756318092,-0.0021232925355434418,-0.004340800456702709,-0.0006660993094556034,0.004226767458021641,0.0028971475549042225,0.004035386256873608,0.0036504704039543867,-0.002303601009771228,-0.0037111537531018257,0.00315834186039865,0.004945774096995592,0.003872901201248169,0.0003709122829604894,-0.002234895946457982,0.001875466201454401,0.002230518963187933,4.944444444444444,-1.7222222222222223,4.944444444444444,1.7222222222222223,133.341,133.341,131.88809666999998,24.0,0.0,2.3237900077244498,8.0,3.5773502691896257,1.7112436882173077,5.133731064651922,1.7320508075688772,0.6546536707079772,5.891883036371795,0.24743582965269675,6.680767400622814,0.0,0.0,0.0,0.0,1.4024675324675324,5.402467532467533,2.6296128759879904,9.984433117812854,41.65084248230029,0.0,0.0,0.0,0.0,0.0,11.384364732305446,0.0,30.14737184360365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.53173657590909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.14737184360365,11.384364732305446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.384364732305446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.14737184360365,0.0,-1.7222222222222223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.833333333333332,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.6877,23.313000000000002,-4.2104836 +1878,DB11085,Resorcinol,OC1=CC(O)=CC=C1,110.11199999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-3.939152240753174,0.7345759272575378,-2.4752089977264404,-0.7101653814315796,-0.3694605827331543,2.1491339206695557,7.059358596801758,-2.3182504177093506,1.6158822774887085,0.03598251938819885,2.6915712356567383,-1.9601505994796753,-5.421754837036133,5.2132568359375,1.070027470588684,-2.5964107513427734,0.1713169515132904,-1.544074296951294,1.6523044109344482,6.4111223220825195,-3.0840322971343994,4.519262790679932,-2.5122880935668945,1.4553712606430054,-1.8110932111740112,3.182551145553589,0.4566625952720642,2.490388870239258,-2.1885294914245605,0.2325354665517807,-1.2305198907852173,-5.980508804321289,1.3094449043273926,0.8885911107063293,1.2204642295837402,-2.7596678733825684,0.6175765991210938,-1.6618335247039795,-1.672223448753357,0.7481125593185425,7.416609764099121,6.189230442047119,4.646842002868652,-2.2402451038360596,-5.136651039123535,-0.29119545221328735,4.948664665222168,-2.185854911804199,-1.2722371816635132,-5.379242420196533,1.5196499824523926,-0.3216642737388611,1.317190408706665,6.123018264770508,2.440394878387451,1.6404168605804443,3.3799333572387695,7.1499834060668945,-2.5405757427215576,-1.6995717287063599,-3.630545139312744,2.8641953468322754,-3.4911952018737793,1.0223747491836548,5.099495887756348,0.5726083517074585,-1.859542727470398,4.932288646697998,0.05968958139419556,4.643928527832031,0.6100936532020569,4.055809020996094,-1.921844720840454,4.459130764007568,-6.3073906898498535,-2.5931806564331055,-0.6729862689971924,-2.692476272583008,-2.8368029594421387,-5.559732913970947,3.166226387023926,-2.214063882827759,-6.742298603057861,2.1039414405822754,6.989392280578613,4.837363243103027,1.4669109582901,1.331647276878357,-2.167991876602173,-0.3234390318393707,1.9029319286346436,2.5079941749572754,-0.5937789678573608,0.8435842394828796,0.30252397060394287,-4.224876403808594,1.1694101095199585,4.424529552459717,-2.9882118701934814,0.7282851338386536,8.653055555555556,0.08796296296296324,8.653055555555556,0.08796296296296324,110.11199999999997,104.06399999999998,110.036779432,42.0,0.0,3.077660437970554,166.38833891467198,5.983127663125442,4.203828267758419,4.203828267758419,3.7876937002347035,2.2685808005458767,2.2685808005458767,1.519852103188271,1.519852103188271,0.8297374894999839,0.8297374894999839,0.4930306101328478,0.4930306101328478,-1.1800000000000002,4.966627565982405,1.7381205361963379,0.9041418956093399,47.01987062388899,10.213054789681411,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.06636706846161,12.13273413692322,6.06636706846161,0.0,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,24.26546827384644,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,10.213054789681411,0.0,0.0,0.0,24.26546827384644,0.0,0.0,0.0,40.46,0.0,0.0,0.0,11.49902366656781,0.0,0.0,18.19910120538483,6.06636706846161,0.0,0.0,10.213054789681411,0.0,0.0,0.0,17.30611111111111,0.0,0.1759259259259267,5.851296296296296,0.0,0.0,0.0,0.0,8.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0977999999999999,29.771599999999996,-3.389896 +1879,DB11089,Docusate,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O,422.58400000000023,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-18.891191482543945,-10.559133529663086,-11.627735137939453,-12.325570106506348,12.056778907775879,24.332847595214844,9.344497680664062,-19.00934600830078,-21.987550735473633,5.937320709228516,-0.7681736946105957,1.709563136100769,-23.738540649414062,30.834423065185547,-16.305858612060547,-5.279125213623047,13.178475379943848,17.596729278564453,11.650246620178223,25.86969757080078,10.039875030517578,16.54119300842285,6.9020819664001465,-2.1418142318725586,1.126873254776001,3.9646756649017334,-20.19974136352539,-3.0805575847625732,-21.52838706970215,-0.8005382418632507,-17.125564575195312,-8.886879920959473,9.76400375366211,-3.681241035461426,8.671645164489746,-1.0562881231307983,-3.4182112216949463,-16.135244369506836,-11.440178871154785,-2.8436367511749268,10.2124662399292,15.512158393859863,2.318476438522339,-7.603967189788818,-25.59925651550293,10.2014799118042,17.173995971679688,15.621553421020508,1.7087790966033936,-20.265850067138672,4.990978717803955,-7.160178184509277,25.772817611694336,4.274864196777344,17.720497131347656,-10.543458938598633,-4.302241802215576,45.59026336669922,-19.86958885192871,7.465254306793213,7.9615678787231445,8.70534610748291,-8.490985870361328,2.8179733753204346,23.121936798095703,-16.767183303833008,-0.9244537353515625,-9.019925117492676,13.380992889404297,25.524667739868164,-1.5181221961975098,9.058807373046875,1.1287974119186401,20.144155502319336,-12.928292274475098,-0.6043986082077026,-16.21343994140625,-17.502267837524414,-15.36978530883789,-11.333578109741211,-6.3077521324157715,-18.86573028564453,-26.556766510009766,7.680398464202881,33.796592712402344,32.20283126831055,9.977359771728516,29.599409103393555,-10.28553295135498,-13.99566650390625,11.106295585632324,-2.3713748455047607,9.860313415527344,13.148208618164062,-14.953630447387695,-10.873234748840332,6.286097526550293,29.154094696044922,-27.6049747467041,9.25855541229248,12.186055373748825,-4.764448963584514,12.186055373748825,0.0747296514663871,422.58400000000023,384.28000000000014,422.23382455599995,166.0,0.0,4.726289834195983,544.757456188753,21.57913950137325,17.815177029367902,18.63167361029563,13.187619035692219,10.473850312862576,11.977069871990386,7.353794981098992,8.95277442545341,5.0023717339820735,6.080584560923331,2.8204871261227713,3.4784307709387154,-1.1500000000000001,26.85,14.792534327659743,11.638515651212721,169.85192187050706,9.473725907600098,0.0,5.249938029982174,0.0,10.118126859033554,11.938610575903699,14.141824241834009,0.0,8.417796984328938,0.0,66.21987853631856,24.677455338174806,0.0,19.634585551951847,32.033347133763044,22.056737434937254,0.0,0.0,11.835812092322787,90.73228143507876,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.372859392931005,29.180927134777292,11.835812092322787,85.48234340509659,0.0,0.0,0.0,0.0,106.97,33.727497087845435,22.559621226162946,0.0,25.04957602134862,0.0,51.36657298340809,0.0,0.0,13.847474399381248,13.847474399381248,9.473725907600098,42.75957224663664,0.0,24.21491167342358,-1.945000367430923,0.0,-1.6058697042639494,0.0,6.740653635556498,8.350181479662671,-4.764448963584514,0.9,28.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,8.0,16.0,0.0,0.0,0.0,0.0,4.1521000000000035,108.4836000000001,-3.058881 +1880,DB11090,Potassium nitrate,[K+].[O-][N+]([O-])=O,101.10199999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.002155677881091833,-0.002871067961677909,0.0018209883710369468,0.004924253094941378,-0.00437389500439167,0.003971717320382595,0.0029909429140388966,0.004175122827291489,-0.004050415009260178,-0.0030283720698207617,0.00012065963528584689,-0.004005556460469961,-0.0027464053127914667,0.0035623491276055574,-0.0024911013897508383,-0.003893967717885971,-0.00329297361895442,-0.0032985308207571507,-0.004256401676684618,0.004937403369694948,0.004332871176302433,0.002935655415058136,-0.00220096530392766,0.003991191741079092,-0.0001295550900977105,-0.0006260402733460069,-0.004295040387660265,-0.00256081810221076,0.0007440491463057697,-0.0002638986916281283,-0.003571817884221673,-0.004357616417109966,0.004440381657332182,-0.0003736436483450234,-0.0027827108278870583,0.004741633776575327,0.0015334405470639467,0.0022410531528294086,-0.00010664078581612557,-0.004182600416243076,-0.0013853140408173203,0.003356148721650243,-0.0012391011696308851,-0.0024603435304015875,-0.0038517946377396584,-0.0026154236402362585,0.0013238985557109118,0.00013374628906603903,0.004605278838425875,-0.003470420138910413,-0.0010446403175592422,0.004822025541216135,0.00305984471924603,-0.0024212978314608335,0.0006994363502599299,0.00162183353677392,-0.0004089701105840504,0.0038326322101056576,0.0037964244838804007,-0.003671026322990656,0.0030766266863793135,-0.0016721619758754969,-0.002326320158317685,-0.004848256707191467,-0.0037323276046663523,-0.0008667547372169793,-0.003653936320915818,-0.0025073529686778784,0.0037478930316865444,0.002031207550317049,0.0012137950398027897,0.0030591071117669344,-0.003282182151451707,-0.0021449713967740536,0.003743360284715891,0.0003107910160906613,0.0030201987829059362,-0.004573921672999859,-0.0033373406622558832,-0.0019929816480726004,-0.001975319115445018,-0.0013853665441274643,0.0020724493078887463,-0.001992094563320279,0.003993971273303032,0.003628952195867896,0.0006417256663553417,-0.0025670607574284077,0.004365431610494852,-0.0025887791998684406,-0.00407828763127327,-0.004214674234390259,0.0017388520063832402,0.0018709147116169333,-0.0019106143154203892,0.004396132659167051,0.002345080254599452,-0.003903745673596859,-0.0012089639203622937,-0.004971470683813095,8.25,-1.75,8.25,0.0,101.10199999999999,101.10199999999999,100.95152454000001,24.0,0.0,0.0,29.87430298092722,3.5773502691896257,2.6719584668915473,5.795064092509208,1.7320508075688772,0.5477225575051662,0.5477225575051662,0.22360679774997902,0.22360679774997902,0.0,0.0,0.0,0.0,0.8363636363636364,9.27557209978539,4.836363636363634,55.62275305035226,70.6981215829693,15.321571293542863,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.086619042932543,56.47115394921917,0.0,0.0,0.0,0.0,0.0,0.0,15.321571293542863,0.0,0.0,51.38453490628663,0.0,0.0,0.0,5.086619042932543,0.0,15.321571293542863,0.0,0.0,0.0,0.0,0.0,66.19999999999999,5.086619042932543,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,15.321571293542863,0.0,0.0,8.25,14.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-3.2350999999999996,10.3614,-3.1306677 +1881,DB11091,Hydrogen peroxide,OO,34.014,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0013846599031239748,0.0020924792625010014,0.003325584577396512,0.0014476763317361474,0.0012871513608843088,0.0003570104599930346,-0.002069686306640506,-0.0008387846755795181,-0.0005365551332943141,0.003620423376560211,-0.0007516263867728412,0.002969125984236598,-0.004069237504154444,-0.0030351364985108376,-0.003526318119838834,-0.0016169213922694325,-0.002717643277719617,-0.003006694372743368,0.0020365773234516382,-0.00017759807815309614,-0.0013495867606252432,-0.0044325413182377815,-0.0022042349446564913,0.0012909588403999805,0.003563353093340993,0.004736280534416437,0.0030272796284407377,0.0012672841548919678,-0.003968128468841314,-0.0027317553758621216,-0.0029261307790875435,-0.0034976655151695013,0.0007682465366087854,-0.0002704571234062314,0.0013118148781359196,-0.0004997010692022741,0.004903856199234724,-0.004135325085371733,-0.0006730105960741639,-0.0012575096916407347,-0.0001823732745833695,-0.00026305255596525967,-0.0028362830635160208,0.0007423954666592181,-0.004472953733056784,-0.0006087902584113181,0.0016713086515665054,5.469476309372112e-05,0.0008626510971225798,0.0017993455985561013,-0.0016533598536625504,-0.0016198360826820135,0.0005822970997542143,0.000572477001696825,-0.003649472026154399,0.0032484615221619606,-0.002695387229323387,-0.0035905493423342705,-0.00025812163949012756,0.004614226054400206,-0.003922692500054836,-0.002861109795048833,-0.004327812232077122,0.002047462621703744,0.003535789204761386,0.004362867213785648,0.0032416812609881163,0.0038692860398441553,-0.0027313879691064358,-0.0036764678079634905,0.0024849469773471355,0.004285790491849184,0.0015793918864801526,0.004162925761193037,0.0006283031543716788,0.0007120574591681361,0.003795622382313013,-0.001795353600755334,-0.001475500874221325,-0.00036867562448605895,0.0026926356367766857,-0.0007954971515573561,0.002224898198619485,0.002885563299059868,0.004590577445924282,-0.0012034408282488585,-0.0014762626960873604,-0.001143964589573443,0.0017301669577136636,0.0026681614108383656,0.002848138101398945,-0.0036515938118100166,-0.002172467764467001,0.0035247395280748606,-0.004707281477749348,0.0029526222497224808,-0.004037570208311081,-0.00011605612235143781,0.0019535517785698175,0.002817685715854168,6.0,6.0,6.0,6.0,34.014,31.998,34.005479304,14.0,0.0,1.0,0.0,2.0,0.8944271909999159,0.8944271909999159,1.0,0.19999999999999998,0.19999999999999998,0.0,0.0,0.0,0.0,0.0,0.0,-0.08,1.9199999999999995,0.9200000000000015,-14.580000000000016,11.892071733563276,0.0,0.0,0.0,0.0,0.0,0.0,10.514470788593536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.514470788593536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.514470788593536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.514470788593536,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.01739999999999997,5.2576,-5.2410073 +1882,DB11092,Stannous fluoride,F[Sn]F,156.707,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.002879749983549118,0.0012925331247970462,-0.003851221175864339,-0.0028369943611323833,0.0030363560654222965,0.0018305799458175898,0.001051484839990735,-0.004183207172900438,0.0010355733102187514,0.003735331119969487,-1.923347736010328e-05,-0.0026765272486954927,-0.001140045584179461,0.004486813675612211,-0.0015527341747656465,0.00339083606377244,0.0007066354155540466,0.0009199872147291899,0.0009531626128591597,0.00030464609153568745,-0.004658740013837814,0.0005107892793603241,0.0010744648752734065,-0.0027973693795502186,0.004282264970242977,0.0032356709707528353,0.0022965394891798496,0.0008673316333442926,-0.0034971414133906364,-0.0037105465307831764,0.003500755876302719,0.004864516668021679,-0.0030722268857061863,0.0023225671611726284,0.0033343255054205656,-0.0035030385479331017,0.003101421520113945,-0.002115859417244792,0.0017762115458026528,0.003169334027916193,0.0038153768982738256,-0.004012677352875471,0.004721685778349638,0.0016832061810418963,-0.0017471812898293138,0.0006036372506059706,-0.0023366687819361687,0.001231031958013773,0.0038821068592369556,0.004534375388175249,-0.0022888537496328354,0.0015580400358885527,0.0037552472203969955,0.0007083884556777775,0.001197716686874628,0.004906719084829092,0.004620768595486879,-0.0020369463600218296,0.004324947018176317,0.0038433687295764685,0.002269404474645853,0.003616123925894499,-0.001298951101489365,-0.0016240900149568915,-0.0016412688419222832,0.003531630150973797,-0.0008539906702935696,0.003781426465138793,-0.0008642709581181407,-0.0032021827064454556,-0.001623924938030541,-0.004874806851148605,-0.0034987377002835274,0.0040615638718008995,0.004683012142777443,-0.0025088016409426928,-0.002560457680374384,-0.003063347190618515,-0.0007018804317340255,-0.002661088015884161,2.7849871912621893e-05,0.0031659994274377823,-0.003542852820828557,-0.002114327158778906,-0.0005290225381031632,0.0011958925751969218,0.0002068649628199637,0.0037629136350005865,0.004530254751443863,0.00028791980003006756,-0.004073814954608679,0.0033363758120685816,0.003604497294872999,0.0030941555742174387,0.0035874114837497473,-0.003534159390255809,0.0005227485089562833,-0.00033346976852044463,-0.0027595956344157457,-0.0009283082908950746,9.795,-2.7699999999999996,9.795,2.7699999999999996,156.707,156.707,157.89900114,18.0,2.0,1.6329931618554523,2.7548875021634682,2.7071067811865475,1.2559289460184544,4.110030912268138,1.4142135623730951,0.3779644730092272,2.5354627641855494,0.07142857142857141,0.47915742374995485,0.0,0.0,0.0,0.0,0.6587012987012986,3.6587012987012986,2.6587012987012986,2.658701298701298,28.608503427826378,0.0,0.0,0.0,0.0,0.0,28.020589374864567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.734113599284847,22.28647577557972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.734113599284847,0.0,0.0,22.28647577557972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.28647577557972,5.734113599284847,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.59,-2.7699999999999996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.4596,7.970000000000001,-4.028902 +1883,DB11093,Calcium Citrate,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,498.43200000000036,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,11.558758735656738,10.665505409240723,-12.550259590148926,6.140173435211182,13.857855796813965,20.4635009765625,3.9143426418304443,6.084228038787842,-37.84291076660156,-4.190773963928223,-6.207427024841309,-14.434602737426758,-13.13005542755127,26.216278076171875,-2.3178436756134033,-10.948387145996094,11.811006546020508,24.17403221130371,25.454761505126953,29.326738357543945,-19.734119415283203,3.1565582752227783,-1.9734504222869873,11.339238166809082,0.6709520816802979,25.79423713684082,-48.962467193603516,-33.0139045715332,-27.463539123535156,-11.370867729187012,-19.093650817871094,-5.114230155944824,28.61214256286621,-16.988723754882812,26.61834716796875,-8.942724227905273,-14.77541732788086,-64.41719055175781,4.702157020568848,-38.13992691040039,-5.827475547790527,33.49561309814453,2.735658645629883,-4.244593143463135,-38.03849411010742,-5.597095012664795,50.42656707763672,24.04289436340332,-4.199319362640381,13.203513145446777,-20.81134033203125,-18.923017501831055,2.2624571323394775,7.456329345703125,53.788368225097656,0.9534822106361389,-9.726907730102539,34.07286834716797,-25.94794273376465,-8.092077255249023,-11.087433815002441,-19.091188430786133,-6.303706169128418,9.026114463806152,30.219566345214844,24.338346481323242,11.792143821716309,-40.30632781982422,28.30047607421875,17.493593215942383,-24.145355224609375,-7.8351006507873535,19.8363037109375,20.113603591918945,-11.305590629577637,-25.332477569580078,-22.212617874145508,14.566723823547363,18.77371597290039,-18.622982025146484,3.877389907836914,-18.95705223083496,-28.16088104248047,16.536298751831055,39.09720993041992,13.371776580810547,34.51267623901367,33.818565368652344,-11.683998107910156,-13.588727951049805,-19.428895950317383,-18.778553009033203,33.2172966003418,29.816455841064453,2.6145331859588623,-68.5054702758789,-14.559682846069336,11.558073043823242,-20.201416015625,46.090057373046875,10.148888888888889,-2.9745370370370363,10.148888888888889,0.0,498.43200000000036,488.3520000000004,497.89482793999974,148.0,0.0,-1.1999999757656255e-07,520.6497731257494,21.292528739883945,14.743154144872108,21.36826164358041,11.552760223693685,6.225130463029328,6.225130463029328,4.833224720999865,4.833224720999865,2.507055880824419,2.507055880824419,1.3687974494006505,1.3687974494006505,0.519220779220779,39.936212206518576,18.125414751207128,18.96613825475442,251.42975204322462,69.61944226315657,11.202101621967376,0.0,0.0,0.0,113.21470351849688,0.0,0.0,0.0,0.0,0.0,0.0,49.560507643511436,11.938610575903699,69.61944226315657,149.03053524620796,0.0,0.0,0.0,36.88538811367141,0.0,0.0,0.0,0.0,30.63916436904423,0.0,0.0,0.0,170.4456916578567,28.76722310443093,0.0,25.683286491704038,0.0,0.0,0.0,0.0,281.23999999999995,72.70121984138251,59.40638747347516,0.0,113.21470351849688,0.0,0.0,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,59.99898148148148,77.85027777777778,-5.949074074074073,-11.968888888888886,0.0,-5.431296296296297,0.0,0.0,0.5,29.0,2.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,2.0,17.0,10.0,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+1884,DB11096,Meradimate,CC(C)C1CCC(C)CC1OC(=O)C1=CC=CC=C1N,275.39200000000005,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-13.98780632019043,-5.785566329956055,-4.911247253417969,-11.07951545715332,5.315738201141357,0.4315798878669739,7.920288562774658,-8.585644721984863,-7.644313812255859,2.8517508506774902,8.159738540649414,0.35964781045913696,-11.969066619873047,10.636756896972656,-1.6630761623382568,-4.401574611663818,7.568107604980469,2.01282000541687,7.702703952789307,4.097900390625,8.637029647827148,13.838038444519043,-0.9818669557571411,1.6016064882278442,-5.546497344970703,-1.7503159046173096,-4.1161370277404785,-10.235466957092285,-12.469789505004883,5.9781084060668945,-4.063887119293213,-3.5793776512145996,3.674532413482666,4.717801094055176,9.041459083557129,0.9861365556716919,-6.55063009262085,-4.738007545471191,-6.313831806182861,-9.354937553405762,16.708396911621094,6.349898338317871,4.1597161293029785,-5.179609298706055,-8.16775131225586,-2.96248722076416,9.622857093811035,15.527872085571289,8.765169143676758,-14.722000122070312,-5.727171897888184,-0.33748361468315125,9.422853469848633,2.686246156692505,4.966704845428467,-10.006616592407227,-4.160323143005371,23.862445831298828,-8.009119987487793,2.738121747970581,-1.2269341945648193,3.8645710945129395,-6.79207706451416,5.127727031707764,12.93708324432373,-7.489248752593994,-7.858063697814941,-1.0347576141357422,7.288917064666748,10.153882026672363,-6.174656391143799,9.171777725219727,-7.389777660369873,2.3992841243743896,-7.104848861694336,2.7411272525787354,0.4372492730617523,-11.688826560974121,-8.325387954711914,2.415769577026367,0.4502602815628052,-7.784518718719482,-7.592715740203857,9.573389053344727,20.2762451171875,13.028562545776367,0.443448007106781,9.08176040649414,-2.6341004371643066,-3.2608633041381836,2.0029051303863525,2.4982504844665527,4.37178897857666,7.759758472442627,-3.1376500129699707,-15.221285820007324,5.69081974029541,19.309370040893555,-2.6265132427215576,1.1746582984924316,12.306330309901739,-0.2843981481481477,12.306330309901739,0.019311224489795498,275.39200000000005,250.19199999999995,275.18852904,110.0,0.0,2.1005998569045503,469.81273773139947,14.698306133819765,12.633969347194004,12.633969347194004,9.486071002992366,7.541686590734813,7.541686590734813,6.357106539447417,6.357106539447417,4.40043909573638,4.40043909573638,3.1340909636758854,3.1340909636758854,-1.51,14.889936713542696,6.293346459792714,3.326113786936867,121.0548932508938,10.470530430962235,6.103966387748303,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,39.3247673589211,42.72809552125942,5.687386274683562,5.563451491696996,9.53140013787187,11.656691562635412,0.0,0.0,17.75371813848418,46.1376428555982,5.733667477162185,29.828919765543436,0.0,0.0,5.733667477162185,5.687386274683562,0.0,0.0,12.073271675700152,4.736862953800049,17.75371813848418,50.39166514361872,24.26546827384644,0.0,0.0,0.0,52.32,0.0,4.794537184071822,0.0,12.073271675700152,29.004555904864738,12.841643245852019,6.4208216229260096,12.13273413692322,12.13273413692322,20.771211599071872,10.470530430962235,5.783611111111112,0.0,12.306330309901739,0.0,6.815727670697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+1885,DB11098,Potassium 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+1889,DB11110,Magnesium 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+1891,DB11117,Undecylenic acid,OC(=O)CCCCCCCCC=C,184.27899999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.3441907167434692,-2.1246864795684814,-0.18900644779205322,0.04404820501804352,7.089353084564209,5.827688694000244,1.6476396322250366,-6.641365051269531,-2.9693427085876465,-0.796866238117218,-0.36960649490356445,4.3539276123046875,-2.3892152309417725,2.4584455490112305,-5.821853160858154,-0.10598492622375488,3.60642671585083,1.2175124883651733,7.508606433868408,6.187896251678467,3.0986809730529785,4.431684494018555,-1.1973878145217896,0.9792343974113464,-0.2052088975906372,3.629667282104492,-5.276142120361328,-0.5766148567199707,-5.185917854309082,0.6286829710006714,-8.109491348266602,3.7756857872009277,4.621212482452393,-5.30810546875,1.8490917682647705,-2.263406753540039,-2.392615795135498,-3.4083385467529297,-1.534898042678833,-1.4942355155944824,2.539128541946411,6.220208168029785,3.6797053813934326,-6.928494930267334,-5.115449905395508,-0.4949449896812439,5.165443420410156,5.8617329597473145,-4.246548175811768,-7.376856803894043,1.3297924995422363,-5.663729190826416,3.317106008529663,0.6978155374526978,6.900035858154297,-4.452991962432861,0.3547183871269226,12.574785232543945,-4.641542911529541,-3.8875412940979004,3.5192182064056396,3.110588550567627,-1.3720999956130981,1.1497595310211182,8.439620018005371,2.121163845062256,-3.0169801712036133,-0.39199763536453247,3.782587766647339,8.801687240600586,-1.0111993551254272,2.5627055168151855,-3.471823215484619,7.259716987609863,-4.36482572555542,0.8168522119522095,-1.6429738998413086,-3.9254465103149414,-1.622599720954895,-3.0243935585021973,-0.6660960912704468,-3.910083055496216,-6.184157371520996,1.4140444993972778,5.487030982971191,8.098843574523926,-1.2759366035461426,8.286344528198242,-2.1905791759490967,-2.4904894828796387,4.414528846740723,-0.20577508211135864,6.959661483764648,3.7507104873657227,-3.545332431793213,-3.869375705718994,5.702116966247559,0.5759067535400391,-0.7936800718307495,-1.6778755187988281,10.162267057687782,-0.6743913285521328,10.162267057687782,0.32604938271604933,184.27899999999997,164.11899999999997,184.14632988,76.0,0.0,2.9092867326592624,141.0257051333355,9.941311299868556,8.296773185832377,8.296773185832377,6.2700556100296625,5.09778091450291,5.09778091450291,3.3424091559726206,3.3424091559726206,2.0488904572514546,2.0488904572514546,1.2720076409342724,1.2720076409342724,-0.79,12.21,9.29920606601249,11.21,80.65482499185117,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,6.578935683598497,31.75930659853792,19.26246486877803,6.4208216229260096,0.0,9.901064578912528,5.969305287951849,0.0,0.0,0.0,51.36657298340809,0.0,12.654955790432378,0.0,0.0,0.0,0.0,0.0,0.0,11.075832682792555,4.794537184071822,0.0,51.36657298340809,12.654955790432378,0.0,0.0,0.0,37.3,5.969305287951849,4.794537184071822,0.0,0.0,6.4208216229260096,19.26246486877803,25.683286491704038,0.0,6.076020106833881,6.578935683598497,5.106527394840706,0.0,0.0,10.162267057687782,8.375068197044659,0.0,-0.6743913285521328,0.0,10.141662971101102,3.662059769385256,0.0,0.7272727272727273,13.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,9.0,0.0,0.0,0.0,0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+1892,DB11119,Sodium 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+1893,DB11121,Chloroxylenol,CC1=CC(O)=CC(C)=C1Cl,156.61199999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.5252079963684082,1.1016024351119995,-3.8185102939605713,-2.126190662384033,-3.371612071990967,3.0019383430480957,5.6046552658081055,-0.7199414968490601,0.4359298348426819,1.4026604890823364,3.880486249923706,-0.9012903571128845,-4.679451942443848,8.884538650512695,1.1786623001098633,-5.7021613121032715,2.491466760635376,0.7079353332519531,1.2024879455566406,5.277782917022705,1.4677090644836426,5.287611961364746,-1.0314652919769287,-2.2034835815429688,-2.684659242630005,2.2969627380371094,-0.6121352314949036,-1.8563779592514038,-4.894501686096191,0.5722218751907349,-0.7735332250595093,-6.668367862701416,3.108167886734009,2.5972700119018555,1.053112506866455,-5.676021575927734,0.6384871602058411,-2.638676166534424,-2.1219515800476074,0.8729912042617798,7.2022385597229,5.569218635559082,2.8742835521698,-3.7166452407836914,-8.252342224121094,-0.7377519011497498,5.216277122497559,0.7731251120567322,-2.2602524757385254,-6.547243118286133,-1.5753915309906006,-0.11690220236778259,0.8200780749320984,10.699875831604004,2.7566754817962646,1.3381679058074951,-1.3809245824813843,4.7782301902771,-1.924707293510437,-2.7255167961120605,-2.828120708465576,3.0851423740386963,-5.186544895172119,-0.11197012662887573,6.189190864562988,-2.8514204025268555,1.4982109069824219,1.4631016254425049,1.8092358112335205,4.172780990600586,0.6913701891899109,1.6745309829711914,-4.215835094451904,5.377316474914551,-5.969695568084717,-2.084990978240967,-1.8436157703399658,-2.068265438079834,-6.952297210693359,-6.876235008239746,1.7132954597473145,-0.18273121118545532,-7.5422043800354,0.27748751640319824,8.875502586364746,6.1212358474731445,3.230597734451294,6.450408458709717,2.578502655029297,-3.853508710861206,1.2127697467803955,-1.6051973104476929,5.23348331451416,-0.2582399845123291,1.4997341632843018,-2.203108787536621,1.122252345085144,3.7754621505737305,-6.069148063659668,4.121617317199707,9.059691358024692,0.2772222222222225,9.059691358024692,0.2772222222222225,156.61199999999997,147.53999999999996,156.034192588,54.0,0.0,3.3105328747224068,232.42965837655686,7.723614639131599,5.979878606888436,6.73580755290689,4.6090609052806215,3.067289572633844,3.4452540456430714,2.393548331297693,2.7715128043069206,1.4212075623524831,2.0173899255977026,0.9230433241488122,1.0321522692668084,-0.6900000000000002,7.417411385606875,2.5065690145583472,1.2417258264962603,65.25878732736786,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,37.10711151969846,5.022633313741326,0.0,5.106527394840706,11.600939890232516,0.0,0.0,0.0,13.847474399381248,0.0,28.28227043405854,0.0,5.749511833283905,0.0,0.0,5.749511833283905,11.600939890232516,5.106527394840706,0.0,13.847474399381248,11.126902983393991,12.13273413692322,5.022633313741326,0.0,0.0,20.23,0.0,0.0,0.0,5.749511833283905,0.0,16.149536297135317,0.0,12.13273413692322,13.847474399381248,0.0,16.70746728507322,0.0,5.8385185185185176,0.0,9.793765432098766,1.8317901234567904,0.2772222222222225,3.2962962962962963,0.0,3.7401851851851853,0.0,0.25,10.0,1.0,1.0,0.0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+1894,DB11123,Hypochlorite,[O-]Cl,51.452000000000005,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0044846925884485245,-0.003773476928472519,-0.0014681030297651887,-0.004753893706947565,-0.004293705802410841,0.003692184342071414,-0.0022026686929166317,0.0009255310287699103,-0.004869705997407436,-0.0014784078812226653,-0.0014225958148017526,0.004132220055907965,-0.0040870714001357555,0.0024098968133330345,0.004325168672949076,0.0038903472013771534,0.0018662166548892856,-0.0026277517899870872,-0.0036470217164605856,0.004089260473847389,0.004464829806238413,0.001950925448909402,0.0015443859156221151,-0.002559511922299862,-0.0026481763925403357,-0.001229847432114184,0.0030862544663250446,-0.0024672457948327065,-0.0023417097982019186,0.002705658320337534,-0.00026715989224612713,-0.0011420281371101737,-0.0033913187216967344,0.0004786436620634049,0.004908159375190735,-0.0030419223476201296,0.004376201890408993,0.0033964309841394424,-0.0032148677855730057,0.0018948238575831056,0.00268251053057611,-0.004299643449485302,-0.002983971033245325,-0.002261970890685916,-0.004985955078154802,-0.00132267689332366,-0.004937383811920881,-0.0018468217458575964,-0.004923176020383835,-0.001142087858170271,0.003103457624092698,0.002992224646732211,-0.002216851571574807,-0.002502439310774207,0.004184725694358349,0.003991625737398863,0.0008325916714966297,0.003536185482516885,0.004489122424274683,0.0032651731744408607,0.0028797306586056948,0.0035125038120895624,-0.004231124650686979,0.001623649150133133,-0.004243253730237484,0.0022090093698352575,0.004761738236993551,-0.004720801487565041,0.003110097721219063,-0.0028397482819855213,0.004374121315777302,0.004237096291035414,0.0016932914732024074,-0.0008856657659634948,-0.0009885064791887999,0.001889578066766262,0.004165409132838249,-0.00044326402712613344,0.0028176289051771164,0.0025627908762544394,-0.00478863762691617,0.004956146702170372,0.001960485940799117,0.003059237962588668,0.00478630606085062,0.0029483637772500515,-0.001239186036400497,-0.001735833939164877,0.00031569370185025036,-0.003713444108143449,-0.0045518032275140285,0.00032244069734588265,0.0036662963684648275,0.002945882035419345,-0.0005664483760483563,0.003396973479539156,0.0008617413113825023,-0.003293972695246339,-0.0017802090151235461,0.002186304423958063,7.722222222222222,3.3888888888888884,7.722222222222222,3.3888888888888884,51.452000000000005,51.452000000000005,50.96431587991,14.0,0.0,1.0,2.0,2.0,0.7862127634730902,1.5421417094915448,1.0,0.1543033499620919,0.4629100498862758,0.0,0.0,0.0,0.0,0.0,0.0,0.24999999999999997,2.25,1.2500000000000002,2.2500000000000004,17.64415380663725,4.658994417457967,0.0,0.0,0.0,0.0,0.0,0.0,11.866059945373115,0.0,0.0,0.0,0.0,0.0,0.0,4.658994417457967,11.866059945373115,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.658994417457967,0.0,0.0,11.866059945373115,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.06,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.866059945373115,4.658994417457967,7.722222222222222,3.3888888888888884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-0.49950000000000006,5.853,-4.3725123 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+1896,DB11126,Calcium gluconate,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,430.3720000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-9.959623336791992,14.431736946105957,1.4765011072158813,-3.295300006866455,-6.569150447845459,0.025483205914497375,17.835866928100586,-10.202071189880371,-19.151302337646484,6.745323657989502,29.09419059753418,15.749351501464844,-17.69794273376465,36.64447784423828,-13.11843490600586,-1.1863043308258057,15.318655967712402,-8.787304878234863,22.27362823486328,32.31208419799805,-16.54652976989746,9.054136276245117,-11.06374454498291,0.6820894479751587,-13.66279125213623,2.472846269607544,-5.385560989379883,-3.0881359577178955,-45.879634857177734,-12.933516502380371,5.07977819442749,-16.59365463256836,3.018707275390625,2.258173704147339,12.98674488067627,6.752679347991943,-29.281667709350586,-11.225205421447754,0.8686766624450684,-30.685216903686523,10.462822914123535,33.128074645996094,-8.421945571899414,-19.361923217773438,-26.57921028137207,11.243704795837402,18.959922790527344,31.145544052124023,1.6045829057693481,12.061522483825684,-6.762348651885986,3.4896459579467773,2.3136653900146484,15.901803970336914,25.133012771606445,-13.3891019821167,-14.26158618927002,43.68830108642578,-10.005475997924805,7.909857273101807,11.178653717041016,-20.10669708251953,13.383106231689453,-6.82051420211792,36.471275329589844,-10.326196670532227,19.0446720123291,-1.406747817993164,12.882030487060547,34.70427703857422,-14.546995162963867,6.2192606925964355,16.163745880126953,8.717595100402832,-12.507471084594727,-21.43657684326172,-7.14024543762207,15.346531867980957,3.34820556640625,-3.9808733463287354,8.445934295654297,-10.4567289352417,-50.200958251953125,7.789674758911133,46.20170593261719,24.721561431884766,6.409592628479004,22.609107971191406,-11.311996459960938,-18.965885162353516,-9.17805004119873,-1.4112577438354492,17.122318267822266,22.863483428955078,4.256724834442139,-41.9074821472168,13.914229393005371,23.819042205810547,-14.366253852844238,48.38473129272461,9.97975954270597,-2.3090740740740747,9.97975954270597,0.0,430.3720000000001,408.1960000000002,430.0635463639999,156.0,0.0,-4.114285611122452e-07,384.90193466266584,21.187716254269354,13.845251613931685,16.053620780167787,11.825580040243,6.9083900810560435,6.9083900810560435,4.989959415588782,4.989959415588782,2.9923597852822192,2.9923597852822192,1.3235980338330515,1.3235980338330515,-0.2002597402597403,31.49320191113626,15.691427438781284,11.402498323978406,181.72906266138529,70.8674031062321,48.83173110198641,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929533,70.8674031062321,49.67684508206932,0.0,0.0,0.0,48.83173110198641,13.213763929025836,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,162.78761406148863,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,282.55999999999995,73.98410560691595,19.802129157825057,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,51.06527394840705,0.0,0.0,19.95951908541194,106.87420162509449,0.0,-3.9505744520030217,0.0,-16.15694444444445,-1.726201814058956,0.0,0.8333333333333334,27.0,10.0,14.0,0.0,0.0,0.0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+1897,DB11127,Selenious acid,O[Se](O)=O,128.97299999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0009659528732299805,0.0026997816748917103,-0.004578776657581329,-0.002978917909786105,-0.0026554595679044724,-0.0011900181416422129,0.0023382254876196384,0.004397357348352671,-0.004174323752522469,-0.003450267482548952,-0.0036495926324278116,0.004876514431089163,0.002522510476410389,0.0024088507052510977,-0.0034674552734941244,0.0028366383630782366,0.0020380388014018536,0.002481090370565653,0.004983618389815092,-0.003496740944683552,0.0011799306375905871,-0.004155217204242945,0.000894750002771616,-0.004688236862421036,-0.0018764038104563951,0.0015206271782517433,-0.001729058101773262,-0.0021997843869030476,0.0006606353563256562,0.004746598657220602,0.0027520430739969015,-0.0044980840757489204,0.0042767454870045185,0.004547517746686935,-0.004922470543533564,0.0038161056581884623,0.001836945884861052,0.000755428452976048,0.0006709130248054862,-0.0003863880119752139,-0.0023865094408392906,-0.0014742558123543859,-0.0033586437348276377,0.0036350558511912823,0.00021410563203971833,0.002632811199873686,0.0019797314889729023,0.0020757976453751326,0.0012719997903332114,-0.002125941915437579,-0.0007025417871773243,-0.004580166190862656,0.0010328305652365088,0.0011150644859299064,0.004595181439071894,-8.302769128931686e-05,-0.0026307611260563135,0.004307635594159365,0.001534528681077063,0.0013864488573744893,0.0008698863093741238,-0.00203871401026845,0.0023118345998227596,-0.004858978092670441,0.0049341837875545025,0.0029090242460370064,-0.004996239207684994,0.0036713487934321165,0.0009100405732169747,-0.00482950359582901,0.00027882991707883775,0.004966643173247576,-0.002801901660859585,-0.0048577869310975075,0.0011761742644011974,0.0027497285045683384,0.004820260219275951,-0.002636804711073637,-0.0023682434111833572,0.004857211839407682,-7.627434388268739e-05,0.004534392151981592,-0.0007898551994003356,0.0010979727376252413,0.00445768516510725,0.0016128934221342206,-0.0028975929599255323,0.004681278020143509,-0.004081498831510544,0.0047632064670324326,0.0022541808430105448,-7.885623199399561e-05,-0.0015695308102294803,-0.004317279439419508,-0.002567561808973551,0.004391840193420649,-0.003140639280900359,0.004304023925215006,0.003779440186917782,0.003512060269713402,8.76388888888889,-3.2916666666666665,8.76388888888889,3.2916666666666665,128.97299999999998,126.95699999999998,129.916915224,26.0,0.0,2.8030394876740514,26.264662506490403,3.5773502691896257,1.710923771927642,3.4239958250234213,1.7320508075688772,0.5318150383367775,2.763391999885466,0.23072085659275862,1.198860737953412,0.0,0.0,0.0,0.0,0.23948051948051946,4.239480519480519,1.5481719883708336,59.991029778142014,27.613872387274657,0.0,0.0,0.0,0.0,0.0,26.704767729956803,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.212429966923565,14.49233776303324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.870045759035538,3.8347219709212665,0.0,0.0,0.0,0.0,0.0,0.0,57.53,14.49233776303324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.212429966923565,23.125,-3.2916666666666665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,-1.6136000000000001,1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+1898,DB11128,Ammonium 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+1899,DB11129,Carbamide 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+1902,DB11135,Selenium,[Se],78.96,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.001365779316984117,0.0005458354717120528,-0.0018257846822962165,0.0015841434942558408,0.0023169242776930332,-0.001880708266980946,-0.003375237574800849,-0.0001237505057360977,0.0018957501742988825,0.0031718017999082804,0.0004500275827012956,-1.4943078895157669e-05,-0.004929168615490198,-0.002069982932880521,6.67151398374699e-05,-0.002066974528133869,-0.004326865077018738,-0.0005694188876077533,0.003952560946345329,0.0026598996482789516,0.004598598461598158,-0.004310408141463995,-0.0049898577854037285,0.0018394424114376307,0.0005039370735175908,-0.0006404512096196413,0.004236555192619562,-0.0015395341906696558,-0.0027311965823173523,0.0028038311284035444,-0.0024493495002388954,0.0034183256793767214,-0.0011084724683314562,0.0018459286075085402,-0.004302935674786568,-0.0047233873046934605,0.0032357200980186462,0.0015938791912049055,0.004244096577167511,0.003051064210012555,0.00299124070443213,0.002477548085153103,-0.0030891974456608295,-0.0025859009474515915,0.003843750571832061,-0.0034798444248735905,0.0027649784460663795,0.001954259118065238,0.004963962826877832,0.00017405182006768882,0.0010875037405639887,-0.0026318219024688005,-0.001973796868696809,-0.0025686693843454123,0.0028382367454469204,-0.0019075413001701236,0.0012194770388305187,-0.00471716932952404,0.00047865911619737744,0.0010729979258030653,-0.00031056589796207845,-0.0012668027775362134,0.003054772736504674,0.0009068381041288376,0.001305777463130653,0.0018068006029352546,0.00026533575146459043,-0.004270994570106268,-0.003220239421352744,-0.0006919297156855464,0.000999032985419035,0.0042040105909109116,-0.00033810114837251604,-0.0005902129923924804,3.293926056358032e-05,-0.0016679902328178287,0.00224249972961843,-0.0023124872241169214,2.342523839615751e-05,0.0001841249904828146,0.00036489995545707643,-0.0036094917450100183,0.0018152963602915406,-0.0005219073500484228,0.0012220385251566768,0.002688552951440215,0.0035308587830513716,-0.004491587169468403,-0.0030941276345402002,-0.0029418061021715403,-0.001802989630959928,0.0003264920087531209,-0.001884921221062541,0.003273115726187825,-0.0022494178265333176,-0.0046795569360256195,0.0020603376906365156,-0.004794236738234758,0.0026751747354865074,-0.0042111072689294815,0.0,0.0,0.0,0.0,78.96,78.96,79.9165213,6.0,2.0,0.0,0.0,0.0,0.4082482904638631,2.1213203435596424,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5194805194805194,1.5194805194805197,0.4444805194805197,4.21948051948052,17.964098032124472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.3808,5.754,-3.95593 +1903,DB11136,Chromium,[Cr],51.996,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0007106485427357256,0.004698390606790781,-0.003965576179325581,-0.003238544100895524,-0.002251605736091733,0.004288952797651291,0.004724468104541302,0.0017609135247766972,0.0024573581758886576,0.0045272596180438995,-0.0035348511300981045,-0.003088210243731737,0.004886507522314787,0.0009656713809818029,0.0029829812701791525,0.0026054272893816233,-0.003910807892680168,-0.0014548456529155374,-0.002103684935718775,-0.0014883973635733128,0.0013093570014461875,-0.004587850999087095,0.0006963811465539038,0.0008006793214008212,0.00012499178410507739,-0.002308970084413886,-0.0024978250730782747,0.0028658322989940643,0.0016876800218597054,-0.0031720916740596294,6.562627822859213e-05,-0.004570668563246727,-0.0031475641299039125,-0.00014472276961896569,0.0012059089494869113,0.0017495256615802646,-0.0006887599593028426,-0.0012671927688643336,0.0008650434901937842,-0.0009852855000644922,-0.000682633079122752,0.004277193918824196,0.001812668051570654,-0.0007803147309459746,0.0013211813056841493,0.004292449448257685,0.000626354303676635,0.0016661646077409387,0.0014008792350068688,0.0035683191381394863,0.0018957850988954306,0.004170008935034275,0.004905151668936014,-0.0007427989039570093,-0.004968478810042143,0.004451726097613573,0.0007883450598455966,0.0014550695195794106,0.00014315904991235584,-0.004379908554255962,-0.004905812907963991,-0.0028785536997020245,0.001780561520718038,0.0020895912311971188,-0.0012852182844653726,8.462105324724689e-05,0.0035522333346307278,0.004170064348727465,-0.0028336839750409126,0.0030175098218023777,0.004511705134063959,0.002753162058070302,-0.002489801961928606,-0.004629668779671192,-0.00011138305126223713,0.00017959182150661945,0.0013709815684705973,-0.0027075132820755243,0.004944623447954655,-0.00026757107116281986,-0.0012152830604463816,0.002229363890364766,-0.000707738334313035,0.0011512709315866232,0.0015890245558694005,-0.002926683984696865,0.0037017036229372025,0.0015451554208993912,-0.004694059491157532,0.0014846837148070335,-0.004010081756860018,-0.0015259627252817154,8.40203429106623e-05,-0.004729169420897961,0.0027513897512108088,-0.004795996472239494,0.0038077759090811014,-0.0011812520679086447,-0.004647156223654747,0.001610291888937354,0.0,0.0,0.0,0.0,51.996,51.996,51.9405075,6.0,2.0,0.0,0.0,0.0,0.4082482904638631,1.6832508230603465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5324675324675323,1.5324675324675323,0.41051631295533775,4.0446626544187545,18.241990751890413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.0025,0.0,-3.7979226 +1904,DB11137,Molybdenum,[Mo],95.94,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0019406736828386784,-0.0003341581905260682,-0.0046240114606916904,-0.001188072026707232,-0.003488525515422225,-0.0040214778855443,-0.00486727012321353,0.0006908464711159468,-0.003493740689009428,-0.002379774581640959,0.0030399239622056484,-0.002669879235327244,0.003912510350346565,-0.00021956687851343304,-0.0008407526183873415,-0.002757282927632332,0.0020328520331531763,0.0012181677157059312,0.002337448997423053,0.004029667004942894,0.00480699772015214,0.004990712273865938,-5.954464359092526e-05,-0.004261345136910677,0.002985515398904681,-0.0007892251596786082,-0.00042552113882265985,-0.00021327014837879688,-0.0012535791611298919,0.0009544925414957106,-0.0038754551205784082,0.0004187289741821587,0.0003839382261503488,0.0037029804661870003,-0.0032093047630041838,-0.0004578406806103885,0.002850041724741459,0.00029485084814950824,0.004034543409943581,0.0029821337666362524,0.0001354064152110368,0.004089563153684139,0.002945542801171541,0.00207509845495224,-0.0023680797312408686,0.0005213535623624921,0.0013750080252066255,0.0016092258738353848,0.004795962478965521,0.0038217988330870867,-0.0003826384199783206,-0.0010339810978621244,0.003256987314671278,0.0033962358720600605,0.004195010755211115,-0.001750763738527894,-0.0038728145882487297,-0.0032488773576915264,-0.002477390691637993,-0.0016960743814706802,0.0009691651212051511,0.002482241252437234,-0.0043727378360927105,0.001893850276246667,-0.0007804872002452612,-0.0037489531096071005,-0.004837632179260254,0.0038662273436784744,0.0035024010576307774,0.0020675587002187967,-0.0024865707382559776,0.0034976117312908173,0.00404719915241003,0.0016036636661738157,-0.002904983004555106,-0.0028808971401304007,0.0004855316365137696,-0.0006881772424094379,0.0033463709987699986,-0.00010487289546290413,-0.0009482561727054417,0.003868428058922291,0.002005862072110176,-0.001303563010878861,-0.003929431084543467,0.003083297051489353,0.004327466711401939,0.0024752160534262657,-0.004540285095572472,-0.004062071908265352,-0.004236466251313686,-0.0035398807376623154,0.0016019929898902774,-0.0005886792205274105,-0.003551066853106022,-0.0016516792820766568,-0.0007001276244409382,-0.0025828182697296143,0.0009936293354257941,-0.004561088979244232,0.0,0.0,0.0,0.0,95.94,95.94,97.9054082,6.0,2.0,0.0,0.0,0.0,0.4082482904638631,2.41522945769824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6883116883116884,1.6883116883116884,0.14114187699093347,2.4996324430286685,21.756565851685,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.0025,0.0,-3.7542472 +1905,DB11140,Chromium Cr-51,[51Cr],50.9447674,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0003128853568341583,0.0028250201139599085,-0.0011840396327897906,0.0030614014249294996,-0.0033096405677497387,0.003200735431164503,-0.002205600030720234,-0.0012741503305733204,0.0032347459346055984,-0.004142412915825844,0.0008508564787916839,-0.002685703570023179,-0.0028452607803046703,0.0028997687622904778,-0.003846540115773678,4.974934927304275e-05,0.004036667291074991,-0.0022812203969806433,0.0014602175215259194,-0.0006878938293084502,0.0030114217661321163,0.0028563973028212786,-0.00435454910621047,0.00025960407219827175,-0.0015882726293057203,0.0013215626822784543,-0.0021705373656004667,0.002706464845687151,0.0018614039290696383,0.0037100831978023052,0.00043405211181379855,0.00043996053864248097,-0.002831813646480441,0.004136285744607449,-0.0029111006297171116,-0.0015565771609544754,0.0010523172095417976,0.004401075653731823,0.004338740836828947,-0.004725585225969553,-0.0020595495589077473,-0.0036775690969079733,0.0033923208247870207,0.0006914195837453008,0.00428349431604147,-0.002937278477475047,5.819751459057443e-05,0.00034879182931035757,-0.0007322405581362545,0.0028338914271444082,-0.0018365734722465277,-0.0016402237815782428,0.0027775908820331097,-0.0023925534915179014,0.0035120199900120497,0.0024038527626544237,-0.002961742924526334,0.0012962253531441092,-0.0032750244718044996,0.002087794942781329,-0.002002227120101452,-0.003315254580229521,-0.0007479491760022938,-0.0007513284217566252,-0.001818648655898869,-4.7534904297208413e-05,0.001366829383186996,-0.001057032379321754,0.0023060450330376625,0.0012502417666837573,-0.0020843204110860825,-0.0035527648869901896,0.004410456400364637,0.0033007662277668715,0.001587316277436912,-0.0006966335349716246,-0.0008088258327916265,0.004358673468232155,-0.004413885064423084,-0.004794664215296507,-0.0035028851125389338,0.004480876959860325,0.0023477617651224136,-0.003588583553209901,-0.0038399372715502977,-0.003137750318273902,0.00047790753887966275,-0.004476774018257856,0.004289921838790178,0.0031119913328438997,-0.001390787772834301,0.0032606145832687616,0.0009072688408195972,0.0035900240764021873,0.0010479263728484511,0.0007392035913653672,-0.0032252732198685408,-0.004588949028402567,-0.0013463650830090046,-0.00034409077488817275,0.0,0.0,0.0,0.0,50.9447674,50.9447674,50.9447674,6.0,2.0,0.0,0.0,0.0,0.4082482904638631,1.6832508230603465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5324675324675323,1.5324675324675323,0.41051631295533775,4.0446626544187545,18.241990751890413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.0025,0.0,-3.7979856 +1906,DB11141,Manganese 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+1910,DB11150,Barium sulfate,[Ba++].[O-]S([O-])(=O)=O,233.391,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.0781594514846802,-0.20280194282531738,-0.3659287691116333,1.300948143005371,1.3485358953475952,1.4873030185699463,0.42943382263183594,-1.1648139953613281,-2.3738574981689453,1.4107664823532104,0.2667282223701477,-1.9184753894805908,-3.0597124099731445,1.4877710342407227,-1.6822351217269897,0.31052106618881226,1.235616683959961,1.4330873489379883,2.4797708988189697,0.40419381856918335,-0.4385966658592224,1.3043291568756104,0.7536358833312988,0.3208726644515991,-0.5979409217834473,1.280149221420288,-1.277203917503357,0.9309134483337402,-1.9790371656417847,0.12129303812980652,-2.07607364654541,-0.5938885807991028,0.268912672996521,0.09367899596691132,1.2552437782287598,-0.9644536375999451,0.8748971223831177,-1.7271476984024048,0.3986273407936096,-0.5912375450134277,0.4922277629375458,1.1724865436553955,-2.9515511989593506,-0.7409536838531494,-1.4560320377349854,0.9784003496170044,3.1841578483581543,2.310429811477661,-0.1157655417919159,-0.03305670619010925,-0.1916598081588745,-2.3387622833251953,1.1531591415405273,0.5269335508346558,3.3099231719970703,-0.032222017645835876,-1.5651881694793701,3.686310291290283,-1.6689567565917969,0.3437345325946808,0.06068825721740723,-1.5607411861419678,-0.5313183069229126,0.32163238525390625,1.9537086486816406,-0.32857000827789307,0.3622305989265442,-1.5933283567428589,1.4478538036346436,3.1018247604370117,0.7554293274879456,0.7468702793121338,1.333791732788086,1.3075835704803467,-0.005469188094139099,-2.9990084171295166,0.9765174388885498,-0.33238011598587036,0.06508567929267883,-0.3326209783554077,0.15571221709251404,-0.030878722667694092,-4.004730701446533,1.5270317792892456,3.3198180198669434,0.8451125621795654,1.2059893608093262,2.2893524169921875,0.12930333614349365,-1.2859339714050293,-0.976273238658905,-0.7837117910385132,1.4026196002960205,0.11607559770345688,-0.07842482626438141,-3.1955928802490234,0.4207642078399658,1.2712361812591553,-1.3319153785705566,1.3119304180145264,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,233.391,233.391,233.85697668,32.0,0.0,0.0,90.7164928725825,4.5,2.748348233505863,8.005553103740542,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,1.4414285714285713,10.427851615991266,3.4442560167722385,51.66209863599121,75.5823231100505,9.105499747380728,0.0,0.0,0.0,0.0,48.88104809964644,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,17.523296731709664,59.28004868129605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.40434483135611,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,48.88104809964644,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-1.7187999999999999,16.2286,-3.5595598 +1911,DB11151,Sodium hydroxide,[OH-].[Na+],39.997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.003919004462659359,-0.0043446836061775684,0.004454363137483597,-0.0015469607897102833,0.004253164399415255,-0.003427874995395541,-0.0002954377268906683,-0.0005962627474218607,-0.004968603607267141,-0.0023667216300964355,-0.0003585522063076496,0.002303966786712408,-0.0011318628676235676,-0.001211375230923295,-0.001234858063980937,-0.0009975642897188663,0.0033937024418264627,-0.0008917531231418252,0.0016001355834305286,-0.003078670706599951,0.00346184941008687,0.003520105266943574,-0.0012116694124415517,0.0028782556764781475,-0.0029713569674640894,-0.0021878883708268404,-0.004778675734996796,-0.0012747152941301465,-0.0026860733050853014,-0.0028772414661943913,-0.0044136689975857735,0.002299821237102151,-0.001468830625526607,-0.0003568968386389315,0.002092206384986639,-0.004259082488715649,-0.004476391244679689,0.002149108564481139,0.004181849770247936,-0.003788184141740203,0.00017812750593293458,-0.0029987869784235954,-0.003519428428262472,0.002787865698337555,0.0017659506993368268,-0.0005204745684750378,0.002810996724292636,0.00024170537653844804,0.0013068313710391521,0.0008076620870269835,0.003927601967006922,-0.002571488730609417,0.002158770803362131,-0.0018592114793136716,-0.003088956233114004,0.004350790288299322,0.003022743621841073,-0.00421535037457943,-0.00448570167645812,0.0028544319793581963,0.0025883829221129417,0.0007312821107916534,-0.001755750854499638,-0.0016764578176662326,0.002588776173070073,-0.0024808691814541817,0.0012389504117891192,-0.0005462668486870825,0.003243926679715514,-0.0009442545124329627,0.0031895190477371216,0.0002854220801964402,-0.004544499330222607,0.0039907703176140785,0.0019324184395372868,-0.00022851649555377662,0.0011248997179791331,-0.00210855551995337,-0.004558947402983904,-0.0016189180314540863,-0.0022790199145674706,-0.0030054945964366198,-0.0013766317861154675,0.0026073779445141554,0.0016989761497825384,0.0007258312543854117,-0.0009031835361383855,0.0017016817582771182,-0.002092047594487667,0.0016732775839045644,-0.002200403716415167,-0.0013526135589927435,-0.0041280644945800304,-0.0021320104133337736,-0.004059347789734602,-0.0033799961674958467,0.004034402314573526,-0.0007421004120260477,-0.002194695407524705,-0.0031073270365595818,0.0,0.0,0.0,0.0,39.997,38.989,39.99250893199999,8.0,0.0,0.0,2.0,0.0,1.4472135954999579,3.447213595499958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.96,12.338472222222222,1.96,0.0016666666666666696,35.262630811030036,5.476191835881363,0.0,0.0,0.0,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0334778684893,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.557286032607934,0.0,0.0,0.0,5.476191835881363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,35.0334778684893,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-3.1728,1.9358,-3.8074417 +1912,DB11153,Potassium 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+1913,DB11154,Zinc 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+1920,DB11168,Calcium threonate,[Ca++].OC[C@H](O)[C@@H](O)C([O-])=O.OC[C@H](O)[C@@H](O)C([O-])=O,310.26800000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.066017508506775,4.977234840393066,-0.7169581055641174,7.592879295349121,4.0968337059021,-1.099271535873413,4.425697326660156,-5.444768905639648,-0.9698792695999146,-8.745148658752441,3.7017171382904053,-5.355236530303955,5.695375442504883,4.192162990570068,-11.137995719909668,-3.7008297443389893,7.952654838562012,-4.407530307769775,8.40738582611084,5.904949188232422,-12.708465576171875,4.383632659912109,-6.2591872215271,5.859611988067627,-8.804925918579102,10.017691612243652,-4.742625713348389,3.1646950244903564,-17.998085021972656,-11.18179988861084,4.2015380859375,-12.256282806396484,5.409140586853027,3.114300489425659,5.228075981140137,7.7418107986450195,-9.230433464050293,-10.445141792297363,-1.8737967014312744,-10.461616516113281,1.1684761047363281,6.661369323730469,-9.112635612487793,-1.0820891857147217,-13.02225112915039,-0.8696041107177734,11.618468284606934,10.10623550415039,0.8903380632400513,7.326043605804443,-2.853715658187866,-9.248225212097168,-3.415363311767578,3.986644983291626,8.862886428833008,-0.8418459296226501,-3.881070852279663,21.426233291625977,-5.97648286819458,-4.491600036621094,10.635490417480469,0.16831165552139282,2.8521945476531982,3.3575618267059326,19.132081985473633,-1.604565143585205,3.301511764526367,-6.515790939331055,14.449368476867676,13.927103042602539,0.34182366728782654,0.1789308339357376,15.329769134521484,9.756810188293457,-8.583356857299805,-13.066532135009766,-1.1714897155761719,8.682437896728516,0.3915858268737793,-9.890689849853516,14.109381675720215,2.8260390758514404,-17.25712013244629,8.004254341125488,14.585391998291016,9.156594276428223,9.215493202209473,6.043637752532959,-9.531401634216309,-10.368697166442871,-9.23952579498291,-9.423019409179688,4.83665657043457,7.480092525482178,-3.3848683834075928,-19.86701202392578,9.320556640625,0.23988471925258636,-1.6443703174591064,24.14797019958496,9.667407407407406,-2.0046296296296306,9.667407407407406,0.0,310.26800000000003,296.156,310.021287628,108.0,0.0,-2.55999995448e-07,233.91420714989135,14.878315177510851,9.746996155173347,11.955365321409452,8.18284563015116,4.542261188734066,4.542261188734066,3.0275894686693894,3.0275894686693894,1.5860271674239648,1.5860271674239648,0.5138563731170647,0.5138563731170647,-0.04025974025974016,24.009374631180236,12.966676442069561,11.482644482378213,137.0923591950149,50.44129352686928,24.41586555099321,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929533,50.44129352686928,49.67684508206932,0.0,0.0,0.0,24.41586555099321,13.213763929025836,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,117.94563893113263,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,201.64,49.56824005592274,19.802129157825057,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,30.63916436904423,0.0,0.0,19.334814814814813,68.83861111111112,0.0,-3.5897222222222216,0.0,-7.324074074074076,-1.5929629629629636,0.0,0.75,19.0,6.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,6.0,11.0,6.0,0.0,0.0,0.0,0.0,-7.479999999999995,53.966800000000035,-3.9133549 +1921,DB11171,Ferric sulfate,O.O.O.O.O.[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O,489.9540000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,4.744691371917725,9.816305160522461,-5.515405654907227,7.320007801055908,10.43720817565918,8.35116195678711,8.008934020996094,-10.625027656555176,-20.627090454101562,7.822115421295166,8.2711763381958,-11.697026252746582,-23.633686065673828,15.716569900512695,-19.630868911743164,1.5337235927581787,9.083589553833008,10.761502265930176,23.897859573364258,15.064128875732422,-10.03851318359375,13.016180992126465,-0.03860366344451904,2.555062770843506,-3.6020281314849854,13.524310111999512,-13.17798137664795,13.869004249572754,-16.173994064331055,-1.3360110521316528,-14.035493850708008,-6.12877893447876,2.420994520187378,1.9821223020553589,10.229707717895508,-4.895959377288818,1.4010674953460693,-16.49761199951172,5.849237442016602,-9.510913848876953,-3.1210732460021973,7.836235046386719,-25.572031021118164,-10.006438255310059,-14.625859260559082,11.312296867370605,31.870792388916016,21.536542892456055,4.875929832458496,2.6822075843811035,-3.535629987716675,-16.9532470703125,7.9394683837890625,9.064013481140137,31.914432525634766,2.124220848083496,-14.292862892150879,36.991661071777344,-8.758400917053223,0.43760019540786743,-2.9400599002838135,-16.07575035095215,2.3432140350341797,4.2438530921936035,12.840014457702637,-4.606067180633545,7.255941867828369,-16.528718948364258,5.8514838218688965,27.17730712890625,6.253824710845947,2.3020081520080566,16.98031997680664,9.7609224319458,-1.5547312498092651,-27.70550537109375,9.625073432922363,3.5428340435028076,2.2160346508026123,-0.05400058627128601,-0.154303640127182,-2.036736011505127,-34.643898010253906,8.943469047546387,29.18821907043457,10.249001502990723,13.156875610351562,17.60774040222168,-4.768031597137451,-6.227881908416748,-16.31279754638672,-4.864782810211182,11.968725204467773,-2.889780044555664,5.425199508666992,-31.844316482543945,3.603667736053467,12.963726043701172,-12.27051067352295,24.565610885620117,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,489.9540000000003,479.87400000000025,489.7778868599998,146.0,6.0,-1.0588235268425605e-08,342.80920594382,13.5,9.330831138144495,13.988690047163775,6.0,2.0000000000000004,6.0,1.2247448713915896,3.6742346141747677,0.0,0.0,0.0,0.0,0.4489610389610387,66.64116050992324,26.35147490393259,38374.85534354789,144.87659982188873,54.69745842154901,0.0,0.0,0.0,0.0,34.13735630481131,25.253390952986813,0.0,0.0,0.0,0.0,0.0,31.197001744948818,0.0,114.08820567934707,31.197001744948818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.95084937453579,65.33435804976013,0.0,0.0,0.0,0.0,0.0,0.0,398.28,31.197001744948818,0.0,0.0,61.51831548421812,0.0,0.0,0.0,0.0,0.0,0.0,52.56989019512899,102.24999999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-15.499999999999998,0.0,22.0,10.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,-8.142499999999995,49.49280000000003,-179.66702 +1922,DB11175,Zinc 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+1934,DB11197,Ferrous cysteine glycinate,[Fe++].NCC(O)=O.[H][C@](N)(CS)C(O)=O.[H][C@](N)(C[S-])C([O-])=O,371.21800000000013,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.3645150661468506,-7.9160003662109375,-8.225979804992676,-3.922244071960449,-3.0389769077301025,7.5183305740356445,6.733110427856445,-4.098557949066162,-2.0214226245880127,0.3466769754886627,0.7009074687957764,1.533337950706482,-11.543325424194336,19.30042266845703,-10.626959800720215,-3.1776905059814453,4.3175859451293945,-2.9769301414489746,11.876532554626465,14.183998107910156,-3.3049216270446777,4.292123794555664,-14.027789115905762,6.59664249420166,-3.346038818359375,-0.5141424536705017,-5.626582622528076,-5.153292179107666,-20.806058883666992,-10.899081230163574,-7.37335205078125,-10.234151840209961,4.204169750213623,0.3043646812438965,-1.6120527982711792,-1.8629740476608276,-0.4617941975593567,-6.423976421356201,8.233061790466309,-12.440366744995117,1.286189317703247,6.131938457489014,1.7852402925491333,-8.260586738586426,-9.233941078186035,0.15380404889583588,12.090023040771484,1.363757610321045,8.209659576416016,-0.48866498470306396,-3.5824079513549805,-5.973066806793213,5.74731969833374,4.145845890045166,6.0857768058776855,-8.966473579406738,-11.187210083007812,17.757089614868164,-11.410054206848145,5.43986177444458,0.9078013896942139,-4.15933084487915,2.610511302947998,0.13877607882022858,16.912750244140625,-9.030692100524902,4.0311408042907715,-8.98587703704834,5.1656341552734375,12.226712226867676,3.093446969985962,5.727471828460693,2.801178216934204,3.454645872116089,0.17793895304203033,3.4000470638275146,-0.4622552692890167,7.553007125854492,-0.4171300530433655,1.1678392887115479,7.463443756103516,-8.767277717590332,-18.899871826171875,8.005849838256836,17.18696403503418,3.455606460571289,0.08653281629085541,10.538308143615723,-3.1141884326934814,3.90149188041687,-8.598553657531738,-5.0647664070129395,2.235757827758789,2.9516873359680176,-2.2875847816467285,-16.61746597290039,2.984004259109497,10.997819900512695,-6.839321613311768,13.560330390930176,9.756435185185186,-1.2824074074074068,9.756435185185186,0.0,371.21800000000013,354.08200000000005,370.990814764,120.0,2.0,-9.517948646486785e-08,264.93782450808413,16.008071689507773,10.244507318920236,13.05961567396593,8.631534035134905,4.690928274880491,5.900734076103792,2.817362947262951,3.515844652266394,1.1708219901050578,1.923331443014547,0.14613401041536,0.43840203124607996,-0.49051948051948063,27.786872136242717,18.50948051948052,26.149463251179917,137.09820138244598,49.94391094809348,6.041840829147961,0.0,0.0,0.0,29.007288728309355,9.589074368143644,0.0,18.38164275475978,0.0,0.0,0.0,11.79469443589475,12.514061693864424,46.771871889143235,43.165494159881526,0.0,0.0,17.201002431486554,12.083681658295921,18.050463619406152,0.0,0.0,0.0,22.30752982632726,0.0,0.0,12.628789148012991,58.25511593123903,44.081078852634114,0.0,0.0,0.0,0.0,0.0,0.0,192.79000000000002,29.991597522151473,19.49013894705617,0.0,35.11914177181181,0.0,0.0,0.0,0.0,0.0,30.99124577318817,21.68038974400578,0.0,7.9541358024691355,28.627037037037034,25.23287037037037,14.36111111111111,-3.04861111111111,-1.793209876543211,0.0,-0.277777777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+1935,DB11200,Aluminum zirconium octachlorohydrex 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+1947,DB11239,Aluminum sulfate,[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O,342.1530000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,6.435375213623047,6.483835220336914,-2.807003974914551,6.544499397277832,7.379478931427002,6.004040718078613,4.5539093017578125,-7.879195213317871,-16.679746627807617,8.134533882141113,6.351059436798096,-8.487236976623535,-19.267635345458984,12.785850524902344,-13.367119789123535,0.2276257574558258,6.70767879486084,8.778581619262695,18.505359649658203,9.11387825012207,-4.768470764160156,11.145492553710938,1.6428967714309692,3.3025081157684326,-3.69043231010437,9.225768089294434,-7.098367691040039,12.788084983825684,-10.869729042053223,-2.709407091140747,-11.855123519897461,-3.802189350128174,1.4091150760650635,1.063934326171875,9.551541328430176,-5.612929344177246,2.055793285369873,-13.213032722473145,3.8973426818847656,-9.476934432983398,-1.3452144861221313,6.737694263458252,-20.661455154418945,-6.37959623336792,-10.008896827697754,7.015694618225098,25.109798431396484,17.20003318786621,2.934141159057617,3.052673578262329,-0.14212079346179962,-12.842636108398438,5.481937408447266,4.203069686889648,24.831748962402344,0.9941481947898865,-9.862197875976562,27.02490234375,-7.667562961578369,2.0741474628448486,-4.005842685699463,-11.067619323730469,-0.03545135259628296,3.1886842250823975,12.086889266967773,-2.822537422180176,4.930138111114502,-11.971683502197266,8.209872245788574,21.27061653137207,4.6516432762146,3.4811718463897705,12.997151374816895,7.9109416007995605,-0.7805752754211426,-22.305889129638672,6.95013427734375,-0.18333524465560913,1.238181710243225,-1.4196076393127441,-0.8469274044036865,-1.9981110095977783,-27.09593391418457,6.142135143280029,22.343645095825195,7.056182384490967,7.735489845275879,14.414937973022461,-2.175492286682129,-4.314118385314941,-8.345614433288574,-4.811376094818115,8.762632369995117,-0.18554317951202393,1.079338788986206,-21.768138885498047,1.511021375656128,10.594315528869629,-10.385446548461914,15.462867736816406,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,342.1530000000001,342.1530000000001,341.8182657,96.0,0.0,-3.99999998625e-08,340.6558969276571,13.5,7.278424895337198,12.03731571487888,6.0,2.0000000000000004,6.0,1.2247448713915896,3.6742346141747677,0.0,0.0,0.0,0.0,0.6749350649350649,30.59106829140436,11.747824537225076,7883.0184769812,118.02861811934874,27.316499242142182,0.0,0.0,0.0,0.0,34.72213023921508,25.253390952986813,0.0,0.0,0.0,0.0,0.0,31.197001744948818,0.0,52.56989019512899,65.9191319841639,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.29202043434407,31.197001744948818,0.0,0.0,0.0,0.0,0.0,0.0,240.77999999999997,31.197001744948818,0.0,0.0,34.72213023921508,0.0,0.0,0.0,0.0,0.0,0.0,52.56989019512899,102.24999999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-15.499999999999998,0.0,17.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,-4.775599999999999,42.9318,-39.589577 +1948,DB11244,Cyclomethicone 5,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,370.7750000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.20223504304885864,15.393359184265137,10.455564498901367,6.499046802520752,-17.5196533203125,-1.4646832942962646,4.126284599304199,-7.287134647369385,-24.997926712036133,6.2840728759765625,-5.317883014678955,20.99579620361328,10.876699447631836,10.124616622924805,-17.8204402923584,-9.628493309020996,-13.370918273925781,1.024519681930542,2.7017600536346436,15.121545791625977,-23.871435165405273,15.487442016601562,-7.938118934631348,-12.129828453063965,-4.266204357147217,-2.7283544540405273,10.068156242370605,-5.834647178649902,-6.332498073577881,19.284048080444336,-3.8010451793670654,-14.011947631835938,10.398444175720215,16.451684951782227,13.115883827209473,-0.34542280435562134,-20.818857192993164,-9.062898635864258,-3.378394603729248,-9.131422996520996,-6.718352794647217,16.14653968811035,2.0854620933532715,3.0535316467285156,4.574132919311523,3.54843807220459,-0.7305648326873779,14.059957504272461,8.036059379577637,13.5942964553833,-29.2370548248291,11.046923637390137,21.07611656188965,2.1413538455963135,19.773122787475586,4.362123489379883,4.6394548416137695,18.24501609802246,10.192900657653809,-0.28169289231300354,-0.35364609956741333,11.209994316101074,-16.260244369506836,11.29394817352295,21.052663803100586,-5.643881320953369,-11.391549110412598,-1.159106731414795,13.896236419677734,21.692546844482422,-12.082917213439941,5.687492370605469,-4.3016791343688965,3.770467758178711,-6.708888530731201,-33.06976318359375,8.1345796585083,-5.651559829711914,-34.204856872558594,-7.206793308258057,8.217429161071777,-11.336673736572266,-13.387374877929688,5.674662113189697,9.025900840759277,5.2521257400512695,7.020366191864014,32.31501770019531,3.2052206993103027,-4.727685451507568,-3.9326071739196777,6.017615795135498,11.788915634155273,5.953295707702637,3.8336610794067383,-13.840631484985352,5.07598352432251,5.564633369445801,-14.8131742477417,5.880642890930176,6.29929547745024,-2.2611882716049383,6.29929547745024,2.078168619299572,370.7750000000001,340.535,370.09395670999993,120.0,0.0,3.150538530787341,267.78232786509,16.035533905932738,14.541241452319316,19.541241452319316,8.535533905932738,7.041241452319316,21.12372435695794,7.509459934385126,25.590241981634335,2.457908118985982,22.12117307087383,3.0637931794992865,29.44913861549357,0.8844155844155843,18.93229817878161,5.506912481195034,6.332486608143111,128.72384656737225,20.575735492192262,0.0,0.0,0.0,0.0,42.804571024329796,0.0,0.0,0.0,0.0,0.0,65.47011353681087,0.0,0.0,20.575735492192262,42.804571024329796,0.0,0.0,0.0,65.47011353681087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.804571024329796,20.575735492192262,0.0,0.0,0.0,65.47011353681087,0.0,0.0,46.150000000000006,42.804571024329796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,65.47011353681087,20.575735492192262,31.496477387251197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.781686192995718,-11.305941358024691,1.0,20.0,0.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,5.0,0.0,10.0,0.0,0.0,1.0,1.0,1.0,3.5920000000000023,92.83500000000005,-1.2600077 +1949,DB11246,Copper gluconate,[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O,453.8400000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.2951794862747192,9.87540340423584,-5.264406204223633,7.304973602294922,7.171119689941406,-1.8105764389038086,10.398978233337402,-9.221930503845215,-6.477695941925049,-10.108819007873535,9.927751541137695,-9.134607315063477,13.717352867126465,9.042730331420898,-21.364755630493164,-6.727301597595215,22.1593074798584,-8.168060302734375,11.603007316589355,10.76988697052002,-24.6085262298584,6.365687370300293,-0.2241053730249405,1.1084848642349243,-15.482699394226074,17.17193603515625,-3.674309253692627,10.323760032653809,-39.81989669799805,-9.511603355407715,6.68381404876709,-12.622333526611328,15.010358810424805,-3.1617085933685303,5.567107200622559,14.31559944152832,-15.248661994934082,-18.803964614868164,0.5842037200927734,-10.06401538848877,9.172646522521973,2.4956142902374268,-17.949920654296875,-7.874403476715088,-21.362279891967773,-6.067433834075928,27.272188186645508,10.613798141479492,6.8191046714782715,11.385261535644531,-12.570905685424805,-17.74735450744629,-4.630055904388428,6.000370502471924,15.455473899841309,-2.8287293910980225,-7.573376178741455,39.861629486083984,-7.055551052093506,-0.42411983013153076,18.454313278198242,-1.9260156154632568,7.71199369430542,-1.4440667629241943,27.88814353942871,0.9948373436927795,12.678363800048828,-12.015429496765137,21.19225311279297,26.65695571899414,9.43553352355957,1.2540053129196167,22.45345687866211,14.646233558654785,-15.897924423217773,-14.575973510742188,-0.9848775267601013,8.800379753112793,-15.70718765258789,-20.25478744506836,14.498726844787598,2.8274855613708496,-34.64554977416992,15.035736083984375,27.888961791992188,16.898563385009766,20.21237564086914,7.629338264465332,-20.971538543701172,-21.811119079589844,-8.349054336547852,-9.490371704101562,10.952678680419922,16.300647735595703,-6.172091484069824,-32.27312088012695,16.521753311157227,3.815337657928467,1.8736984729766846,28.01304817199707,9.97975954270597,-2.3090740740740747,9.97975954270597,0.0,453.8400000000002,431.66400000000027,453.03055288399986,165.0,0.0,-4.114285611122452e-07,384.90193466266584,21.187716254269354,13.4396561773229,14.38130795376126,11.825580040243,6.908390081056044,6.908390081056044,4.989959415588781,4.989959415588781,2.992359785282221,2.992359785282221,1.323598033833052,1.323598033833052,-0.9405194805194803,30.775905736531943,15.036826214640982,10.84077046189065,162.20891493838192,70.8674031062321,48.83173110198641,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929533,87.93608125863778,11.938610575903699,0.0,0.0,0.0,48.83173110198641,13.213763929025836,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,125.04937955532303,26.6577525205493,0.0,0.0,0.0,0.0,0.0,0.0,282.55999999999995,73.98410560691595,19.802129157825057,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,51.06527394840705,0.0,0.0,19.95951908541194,106.87420162509449,0.0,-3.9505744520030217,0.0,-16.15694444444445,-1.726201814058956,0.0,0.8333333333333334,27.0,10.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,10.0,15.0,10.0,0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+1950,DB11248,Zinc 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+1952,DB11255,Chromium 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acid,CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2,459.4630000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.7718106508255005,-10.726680755615234,-26.128097534179688,-34.02096939086914,0.467533141374588,25.5611629486084,17.928836822509766,-26.518783569335938,-14.846962928771973,-29.970239639282227,7.751514911651611,9.827164649963379,-33.41218185424805,38.92625427246094,-9.749238967895508,-13.293269157409668,-7.70335054397583,8.004908561706543,4.435543060302734,33.86518478393555,13.501255989074707,36.0252685546875,15.204752922058105,35.836666107177734,1.8991923332214355,-4.786611080169678,-20.853620529174805,-13.672731399536133,-27.829103469848633,-4.083797931671143,-4.792516231536865,-18.252473831176758,30.632305145263672,-21.031511306762695,-0.7391483783721924,-17.864830017089844,2.4105801582336426,-6.439990997314453,-10.375075340270996,-38.1767578125,17.89972686767578,18.331520080566406,21.488893508911133,-1.148474931716919,-18.38432502746582,-4.6880035400390625,57.361419677734375,14.62978458404541,-2.885805130004883,-38.48136901855469,-15.89671516418457,15.258697509765625,32.884090423583984,9.620376586914062,20.22918128967285,-22.03780174255371,-10.559715270996094,60.02973556518555,-37.256534576416016,-4.326708793640137,-22.744905471801758,6.833760738372803,-13.136079788208008,9.514994621276855,38.280582427978516,-3.291114330291748,12.780174255371094,2.5578274726867676,-0.4045972228050232,58.48348617553711,-17.42271614074707,3.7451424598693848,-29.843778610229492,1.4111084938049316,-25.445642471313477,10.201302528381348,-18.354955673217773,-21.38300132751465,11.48476505279541,-15.18660831451416,-1.891884446144104,-25.41634178161621,-56.46152114868164,29.30664825439453,50.83927917480469,10.327507972717285,-16.391176223754883,41.24980545043945,-30.410133361816406,-27.656131744384766,1.5866655111312866,-10.409982681274414,14.487814903259277,32.73344421386719,-0.48469477891921997,-29.27118492126465,16.69929313659668,22.942163467407227,-22.914094924926758,-5.392180919647217,12.331834930904854,-1.299634376421969,12.331834930904854,0.03880804780930225,459.4630000000002,434.2630000000002,459.18663152000005,176.0,0.0,1.5820176734505011,1101.0726103456775,24.120591385700628,17.791726552928857,17.791726552928857,15.65077480093882,10.112740706926507,10.112740706926507,7.551382677059472,7.551382677059472,5.268537907391939,5.268537907391939,3.4300074839691406,3.4300074839691406,-4.290000000000001,23.374730436438565,9.889514284280702,5.695362671877988,187.5552501004982,41.78097633066027,17.54708988166655,0.0,5.948339280986494,11.466446624403513,11.938610575903699,14.383611552215466,4.794537184071822,4.9839785209472085,0.0,0.0,30.68628989677245,37.80884418380891,6.041840829147961,24.596666341896878,40.98676491344386,0.0,15.284745645900749,0.0,24.92532490414794,41.40433921052767,40.182723844667265,0.0,0.0,32.14320991508366,23.140974608188646,0.0,0.0,70.24766858962928,9.589074368143644,0.0,23.19963192162084,29.060005457918262,0.0,0.0,0.0,202.77000000000004,29.44689802945517,24.28467613112799,0.0,30.39527484768347,24.594761864343738,5.687386274683562,12.13273413692322,19.1804061196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+1954,DB11257,Fluoride 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glycerophosphate,[Ca++].OCC(CO)OP([O-])([O-])=O,210.13499999999996,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.9349658489227295,1.7571187019348145,0.08125154674053192,3.712414264678955,2.128788709640503,1.5145807266235352,2.6914093494415283,-1.8483874797821045,-1.2572916746139526,0.18559116125106812,3.5987191200256348,1.091648817062378,0.11620593070983887,1.3947010040283203,-3.3398265838623047,-5.419431686401367,0.35533463954925537,0.9414393305778503,6.6513824462890625,4.912446975708008,1.0795186758041382,0.7356117367744446,4.995973587036133,0.1990603804588318,-0.9704716205596924,1.546687364578247,-6.306097030639648,0.9928862452507019,-5.158069133758545,0.006871730089187622,1.518153190612793,-3.5856354236602783,4.396951198577881,-1.1646496057510376,3.8028247356414795,-0.10309171676635742,-2.7529308795928955,-1.7503974437713623,1.8300312757492065,-1.028668761253357,2.0019006729125977,6.066627025604248,-6.217042922973633,2.3650805950164795,-3.6109275817871094,-3.9295949935913086,0.9378941059112549,1.3586825132369995,2.8264455795288086,2.553346872329712,-1.0338168144226074,-1.5365270376205444,2.1211600303649902,0.6700857877731323,8.120523452758789,-7.3876495361328125,1.4259347915649414,7.008399963378906,-5.611842155456543,1.150355577468872,-0.5870957970619202,3.5237348079681396,0.39006713032722473,0.04775649309158325,8.626493453979492,-0.8474823236465454,2.377108097076416,-2.7487194538116455,4.366561412811279,0.07274472713470459,-3.734412431716919,1.3071372509002686,6.037327289581299,5.444504261016846,0.6442744135856628,-0.638303279876709,-5.829159259796143,3.5181498527526855,4.591003894805908,-6.879662990570068,0.2885016202926636,-2.6002659797668457,-6.598077774047852,2.9428133964538574,5.664669036865234,4.235454559326172,3.2441039085388184,5.165303707122803,-0.31783628463745117,-1.1582270860671997,-2.776801347732544,-1.987871527671814,2.401557207107544,1.441267490386963,2.2077648639678955,-5.94015645980835,-2.464076042175293,7.345724105834961,-5.504260540008545,5.192751407623291,9.787222222222223,-5.074891975308642,9.787222222222223,0.0,210.13499999999996,203.07899999999998,209.96061555400001,62.0,0.0,0.0,129.78908529851986,8.198670612749268,5.673304561104595,8.776100918340614,4.492511824357958,2.41495111669714,3.8755446033775827,1.5397796904371608,2.6450253921149693,0.6854407316207136,1.241782018367847,0.3069758794206846,0.8054575844241287,1.2897402597402596,14.794550705368408,6.7679912517967225,9.202000842198917,93.42499416461297,29.08867344182951,6.103966387748303,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.036461052158007,29.08867344182951,45.5609316292978,0.0,0.0,0.0,6.103966387748303,13.213763929025836,0.0,0.0,0.0,9.78682320550495,0.0,0.0,7.822697123132171,67.26901961262116,9.088795446643147,0.0,0.0,0.0,0.0,0.0,0.0,112.88,27.14042743990631,14.35187149043628,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,10.213054789681411,13.467777777777778,0.0,19.574444444444445,16.410925925925927,0.0,0.0,0.0,-1.332561728395062,-1.4068055555555556,-5.074891975308642,1.0,11.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,8.0,4.0,0.0,0.0,0.0,0.0,-3.1958999999999986,32.40509999999999,-3.9297898 +1959,DB11268,Protocatechualdehyde,OC1=CC=C(C=O)C=C1O,138.12199999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.936752796173096,-2.549394130706787,-2.8399860858917236,-4.1927595138549805,2.153346061706543,0.5924045443534851,5.534541606903076,-4.584234237670898,-1.28196382522583,-0.380169540643692,6.660788059234619,3.709390163421631,-2.5121073722839355,7.371767997741699,0.7162147760391235,-5.559408187866211,1.903489589691162,2.834918260574341,1.3750882148742676,2.5209970474243164,0.8280695080757141,3.5153427124023438,-2.4560556411743164,0.5682241916656494,0.6844278573989868,1.3156520128250122,-1.813944697380066,-2.5766348838806152,-3.163999557495117,-2.7591121196746826,-1.2972071170806885,-2.8794686794281006,1.8395447731018066,0.18408051133155823,4.951906681060791,-2.2883477210998535,-4.147231101989746,-4.625280857086182,-1.529918909072876,-4.728689670562744,1.5757659673690796,2.696220636367798,0.6100451946258545,-2.0328924655914307,-5.819764137268066,2.531654119491577,8.07309627532959,3.9776980876922607,-2.105563163757324,-6.842807769775391,-0.10610770434141159,0.4033505916595459,0.3004915416240692,9.009827613830566,0.5655576586723328,-0.41674765944480896,-0.23856547474861145,9.593567848205566,-1.1162474155426025,-1.1241469383239746,-3.177553653717041,0.5969133973121643,-6.551857948303223,1.5639901161193848,4.057617664337158,-8.08045768737793,0.7707369923591614,-4.035724639892578,-2.632925510406494,5.888862609863281,-4.2302422523498535,0.9308885335922241,-3.4613406658172607,0.24728655815124512,-3.86818265914917,-4.045212268829346,-2.83966064453125,-3.2912654876708984,-4.175314903259277,-4.220541954040527,2.6253342628479004,-3.1886472702026367,-8.869203567504883,3.2908949851989746,6.880534648895264,5.149473190307617,2.0359067916870117,1.191590428352356,1.0232802629470825,-2.4732046127319336,2.2946419715881348,-5.992673873901367,4.07133674621582,3.925386905670166,1.3338595628738403,-1.0895440578460693,4.115813732147217,7.4271979331970215,-2.7507691383361816,1.25063955783844,10.077260015117158,-0.27351851851851827,10.077260015117158,0.2170370370370367,138.12199999999999,132.07399999999998,138.031694052,52.0,0.0,3.158901732156222,255.02817392215363,7.560477932315068,5.112076558222283,5.112076558222283,4.736382105218447,2.709624862202872,2.709624862202872,1.866002852920451,1.866002852920451,1.1355530700935634,1.1355530700935634,0.613767217052831,0.613767217052831,-1.51,6.607785630153122,2.389632707443791,1.0748936229840518,57.54633483832936,10.213054789681411,6.286160523129555,11.49902366656781,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,18.19910120538483,5.563451491696996,0.0,15.007591973753234,6.286160523129555,0.0,0.0,0.0,0.0,0.0,23.762552697081826,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,16.499215312810968,0.0,0.0,10.357988675768818,18.19910120538483,0.0,0.0,0.0,57.53,0.0,4.794537184071822,0.0,11.49902366656781,11.849612014826551,0.0,18.19910120538483,0.0,0.0,0.0,10.213054789681411,0.0,0.0,10.077260015117158,17.595610355253214,0.3428703703703706,-0.49055555555555497,3.878425925925926,0.5963888888888889,0.0,0.0,0.0,10.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,2.0,3.0,1.0,0.0,0.0,0.0,1.0,0.9102999999999999,35.1591,-3.306911 +1960,DB11269,Diethylamino hydroxybenzoyl hexyl benzoate,CCCCCCOC(=O)C1=CC=CC=C1C(=O)C1=CC=C(C=C1O)N(CC)CC,397.5150000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-15.416664123535156,-8.692703247070312,-17.383962631225586,-28.37348175048828,12.565340042114258,3.581584930419922,15.95926570892334,-18.595670700073242,-17.163955688476562,-6.766886234283447,7.540660858154297,4.248572826385498,-32.59381103515625,17.602272033691406,0.7490939497947693,-19.703285217285156,6.757993221282959,3.1833155155181885,14.765961647033691,21.726449966430664,13.104849815368652,16.019399642944336,4.532797813415527,11.48130989074707,-8.526826858520508,2.7480392456054688,-12.309154510498047,-10.79386043548584,-16.49358367919922,-11.173672676086426,3.6816189289093018,-13.989374160766602,15.888239860534668,-1.6925944089889526,2.811255931854248,-6.638744354248047,-0.13896191120147705,-13.350089073181152,-7.770318984985352,-9.89181137084961,19.84585952758789,12.148191452026367,9.550505638122559,0.12309929728507996,-15.065285682678223,4.36309289932251,32.2783088684082,4.916897296905518,5.455504894256592,-25.764028549194336,-0.2466980516910553,-4.171853065490723,19.750688552856445,12.889716148376465,12.63868236541748,-12.642643928527832,-0.9161007404327393,44.75442123413086,-22.24416160583496,-5.4773359298706055,-5.98544979095459,2.3903825283050537,-13.179736137390137,7.035855770111084,6.884639739990234,-14.050984382629395,5.17630672454834,-10.981202125549316,16.157787322998047,28.73306655883789,-17.569061279296875,15.53515911102295,-8.842147827148438,-0.7764800786972046,-28.209571838378906,-5.422554016113281,-10.256834030151367,-31.870832443237305,-21.286169052124023,-23.292945861816406,-3.0371713638305664,-17.288555145263672,-33.93711853027344,18.389511108398438,25.600255966186523,19.858749389648438,-3.078519821166992,9.424332618713379,-12.501293182373047,-8.457463264465332,6.781296730041504,-8.89164924621582,10.326902389526367,7.956469535827637,-7.884153842926025,-23.654319763183594,3.831774950027466,26.50184440612793,-12.539373397827148,-12.656872749328613,13.046410784431618,-0.5095374721411867,13.046410784431618,0.09524442077385653,397.5150000000002,366.2670000000001,397.225308472,156.0,0.0,2.2025575725499165,827.3804141469542,21.225403871315223,17.610371415024723,17.610371415024723,14.02760576530329,10.417421182286095,10.417421182286095,6.945029388574916,6.945029388574916,4.977182264997918,4.977182264997918,3.2731524474773073,3.2731524474773073,-2.82,22.468919535151425,11.246857531029208,5.828395278464028,172.85845955031414,14.743300079491233,5.749511833283905,5.783244946364939,0.0,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,44.38530327385348,38.46739722769209,30.40671764666732,17.73378494790691,19.432464716784395,17.43993650900035,0.0,0.0,0.0,46.4544980907759,24.59630450718855,59.15492395432226,0.0,5.749511833283905,4.899909730850478,5.687386274683562,5.749511833283905,0.0,36.555472405495564,4.736862953800049,0.0,72.73392693401053,42.46456947923127,0.0,0.0,0.0,66.84,11.75255023431679,14.69560176298435,0.0,22.439866308374892,6.606881964512918,44.460185578212744,0.0,36.39820241076966,19.913841467842857,11.823646930541102,4.736862953800049,5.35093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+1961,DB11272,Methyl undecenoyl leucinate,COC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCC=C,311.46600000000007,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,6.744297027587891,-6.293476104736328,-2.592210292816162,-7.232151508331299,0.504737377166748,8.86863899230957,0.706188440322876,-6.417995452880859,-6.82907772064209,1.2145150899887085,1.0773484706878662,6.824080467224121,-2.6890807151794434,18.313508987426758,-9.091801643371582,-9.954693794250488,10.29815673828125,0.5280508399009705,15.989771842956543,5.1545939445495605,5.182679653167725,5.098865032196045,0.8543094992637634,2.5701065063476562,-5.4891357421875,4.068666934967041,-0.7052956819534302,-5.870342254638672,-15.660948753356934,7.2238993644714355,-18.797260284423828,-0.3387053906917572,11.003460884094238,-8.758821487426758,0.7531993389129639,-2.9226901531219482,-3.55734920501709,-0.7390527725219727,1.7246291637420654,-6.495522975921631,-2.649311065673828,7.262051582336426,4.1931562423706055,-11.457098960876465,-10.687675476074219,8.845744132995605,17.638456344604492,17.198490142822266,-5.41304349899292,-14.584376335144043,-1.9184951782226562,-10.69205379486084,11.417120933532715,0.1887122392654419,13.33314323425293,-9.335914611816406,-3.228238582611084,26.793106079101562,-10.438431739807129,-4.239828586578369,10.67785930633545,-4.597502708435059,-3.7193493843078613,-3.3433990478515625,18.729150772094727,3.4988653659820557,-14.706886291503906,2.5940561294555664,8.64734172821045,31.731882095336914,-9.087203979492188,6.53939962387085,-4.560863018035889,7.438968181610107,-9.152557373046875,-0.16709735989570618,3.747708797454834,5.010531902313232,-4.444665431976318,-4.181551933288574,2.3093137741088867,-12.99575424194336,-15.701773643493652,5.471208095550537,14.162639617919922,9.455575942993164,-0.35279378294944763,13.594882011413574,-12.38576602935791,-9.662915229797363,7.555351734161377,-4.533776760101318,21.616031646728516,4.540467262268066,-1.7534972429275513,-17.82242202758789,11.104307174682617,5.908383846282959,-6.151676177978516,3.563072919845581,11.899408025185892,-0.5172191504534511,11.899408025185892,0.05304873595954018,311.46600000000007,278.202,311.246043916,128.0,0.0,3.8062545260205103,326.29395808189537,16.79468245099708,14.527863490825945,14.527863490825945,10.50643771524811,8.48921808617726,8.48921808617726,6.221479222491603,6.221479222491603,3.590114593938043,3.590114593938043,2.375576694185817,2.375576694185817,-1.3199999999999998,20.68,13.350352640370277,11.351553303534493,135.24011555359013,10.05365155780638,6.041840829147961,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,6.578935683598497,45.606780997919174,31.60119253786543,6.4208216229260096,7.109797541277533,14.325937321943691,11.876485017303356,0.0,5.316788604006331,5.917906046161393,77.67670983486332,7.109797541277533,12.654955790432378,0.0,0.0,5.316788604006331,0.0,0.0,0.0,25.028123387728847,14.325937321943691,5.917906046161393,71.63486900571536,12.654955790432378,0.0,0.0,0.0,55.4,6.041840829147961,9.589074368143644,0.0,11.876485017303356,18.75954929201341,25.683286491704038,26.372262410055562,0.0,19.92349450621513,11.895724287604828,4.736862953800049,4.743236953889218,0.0,23.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+1962,DB11273,Dihydroergocornine,[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C,563.6990000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-21.949275970458984,-12.741323471069336,-34.05876159667969,-2.767533302307129,-14.50220012664795,28.60103988647461,15.337547302246094,-26.4564208984375,-11.379256248474121,21.94239616394043,20.464582443237305,13.540684700012207,-35.15947341918945,96.11454772949219,-24.8786678314209,-19.799327850341797,15.524702072143555,-43.64027786254883,44.324729919433594,40.063507080078125,-7.623119354248047,18.384428024291992,28.68278694152832,14.789231300354004,-30.83490562438965,-15.857564926147461,-3.6502199172973633,-3.8278937339782715,-57.10822677612305,-16.130577087402344,-24.286134719848633,-46.17768096923828,40.162174224853516,-33.46446228027344,21.062870025634766,-2.3087453842163086,-17.760276794433594,-29.054201126098633,-1.2605091333389282,-59.693389892578125,15.670381546020508,35.62518310546875,-22.93683433532715,-21.604551315307617,-18.53558921813965,5.532222747802734,69.59471893310547,77.7117691040039,19.018295288085938,-27.761503219604492,-17.554309844970703,22.345611572265625,32.299964904785156,-1.7293330430984497,29.7890682220459,-17.39385223388672,-41.45296096801758,60.748085021972656,-73.99761962890625,28.684560775756836,32.19227600097656,-9.1239652633667,-15.345955848693848,-18.465682983398438,14.947541236877441,-21.118391036987305,4.092576503753662,-1.5285173654556274,8.187004089355469,87.46855926513672,-48.183624267578125,23.484647750854492,-0.2002256214618683,24.247852325439453,-12.074017524719238,-8.83720588684082,4.925263404846191,4.626180648803711,-23.542049407958984,-13.726947784423828,-8.728506088256836,-49.298160552978516,-86.36436462402344,35.742149353027344,16.98319435119629,42.654666900634766,-14.733641624450684,24.438459396362305,-23.072994232177734,-44.78082275390625,28.919668197631836,-13.940655708312988,58.01142120361328,6.222906589508057,25.321746826171875,-72.67664337158203,23.725467681884766,15.60888671875,-31.278976440429688,6.829557418823242,14.344019447463712,-1.9939183391063797,14.344019447463712,0.16152307105909025,563.6990000000003,522.3710000000004,563.310769412,220.0,0.0,1.2089862297104832,1437.1105100341015,29.007342731648748,24.515341192060458,24.515341192060458,19.474723973039623,15.154919178292436,15.154919178292436,13.527834852907723,13.527834852907723,10.543918390249292,10.543918390249292,8.498477547428326,8.498477547428326,-2.9499999999999997,26.91778129795236,9.023152758862524,3.5614194284524947,239.90844941177468,25.207113981495198,12.083681658295921,0.0,17.539345052673266,11.81822566490867,0.0,24.02038423686599,0.0,0.0,0.0,39.827682935685715,55.84213457239822,48.06693423699003,5.917906046161393,24.227001900856223,28.624464120135578,0.0,25.00049631750497,17.75371813848418,89.05769535359923,20.13718479450234,35.5228477603919,0.0,0.0,5.316788604006331,0.0,0.0,0.0,92.4105131078675,25.541296128941525,17.75371813848418,64.0022226970959,24.395944776997904,0.0,10.902924932081056,0.0,118.21000000000001,35.544798963336234,19.490138947056174,0.0,35.6099184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+1963,DB11274,Dihydro-alpha-ergocryptine,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C,577.7260000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-10.373014450073242,-13.399434089660645,-29.537261962890625,-5.961950302124023,-15.68209171295166,29.894983291625977,12.262068748474121,-23.04050636291504,-17.03142547607422,17.777633666992188,20.88288688659668,14.434427261352539,-34.86798095703125,97.9074935913086,-23.069971084594727,-22.166160583496094,17.1451473236084,-43.973323822021484,47.992347717285156,36.50020217895508,-0.7528608441352844,17.948768615722656,28.452890396118164,21.942115783691406,-33.434513092041016,-5.610701084136963,0.14476299285888672,-4.819705486297607,-55.13224792480469,-14.05467414855957,-32.002464294433594,-42.9600830078125,43.76790237426758,-33.019927978515625,18.55975341796875,-4.601016998291016,-20.93305206298828,-26.42644691467285,0.46181443333625793,-59.31850051879883,6.781416893005371,25.305898666381836,-17.7373046875,-18.518823623657227,-21.523225784301758,10.626995086669922,71.02725219726562,79.5801773071289,17.035280227661133,-28.939531326293945,-13.099281311035156,20.33521842956543,34.542076110839844,-5.470588684082031,36.004573822021484,-15.514327049255371,-39.96812057495117,62.29534912109375,-71.57624816894531,24.786237716674805,28.27174186706543,-13.30045223236084,-15.828789710998535,-18.98476219177246,22.041461944580078,-21.859148025512695,-0.8140182495117188,-0.898813009262085,10.976811408996582,99.93450164794922,-52.54841613769531,28.797300338745117,-1.563520908355713,20.180213928222656,-9.11023998260498,-13.810660362243652,10.32580852508545,15.6517915725708,-20.471508026123047,-12.245650291442871,-4.247274398803711,-46.405189514160156,-80.18754577636719,35.37706756591797,24.560279846191406,38.78208541870117,-11.348915100097656,27.240678787231445,-28.723190307617188,-43.850341796875,27.430416107177734,-13.451236724853516,63.11167907714844,10.320115089416504,25.18649673461914,-71.62972259521484,26.468416213989258,18.592422485351562,-30.422040939331055,11.410908699035645,14.421064043079735,-1.9893350057730461,14.421064043079735,0.11574559875390933,577.7260000000003,534.3820000000004,577.326419476,226.0,0.0,1.2036072750258464,1453.8900606009245,29.714449512835298,25.222447973247,25.222447973247,19.957887220634017,15.638082425886829,15.638082425886829,13.984327493464633,13.984327493464633,10.672653998835681,10.672653998835681,8.628661198330377,8.628661198330377,-2.9499999999999997,27.85741216135481,9.525350386917612,3.7675377891094506,246.27339152617125,25.207113981495198,12.083681658295921,0.0,17.539345052673266,11.81822566490867,0.0,24.02038423686599,0.0,0.0,0.0,39.827682935685715,62.26295619532422,48.06693423699003,5.917906046161393,24.227001900856223,28.624464120135578,0.0,25.00049631750497,17.75371813848418,95.47851697652523,20.13718479450234,35.5228477603919,0.0,0.0,5.316788604006331,0.0,0.0,0.0,92.4105131078675,25.541296128941525,17.75371813848418,70.42304432002192,24.395944776997904,0.0,10.902924932081056,0.0,118.21000000000001,35.544798963336234,19.490138947056174,0.0,35.60991842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+1973,DB11323,Glycol salicylate,OCCOC(=O)C1=CC=CC=C1O,182.17499999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-8.240795135498047,-3.3609769344329834,-4.361067771911621,-9.096832275390625,4.850208759307861,1.2949912548065186,3.122365951538086,-5.614919662475586,-4.511429786682129,-0.3183974623680115,2.3033716678619385,1.895397663116455,-9.359472274780273,4.2677178382873535,0.8266587853431702,-7.068360328674316,1.4982633590698242,-1.8073219060897827,3.6450893878936768,6.835265636444092,6.368391990661621,7.449611663818359,0.33707940578460693,1.985952377319336,-3.203299045562744,-0.563631534576416,-6.326776504516602,-3.3960609436035156,-3.792343854904175,-5.157163143157959,-1.0619288682937622,-4.071305751800537,2.690103054046631,-0.7466017603874207,1.2066007852554321,0.38328883051872253,-1.6084014177322388,-5.773111343383789,-3.665980815887451,-2.2826755046844482,4.683315277099609,4.167628765106201,2.2524428367614746,0.8620772361755371,-3.838801622390747,-0.5427507162094116,6.940067291259766,5.048734664916992,1.075687050819397,-9.816449165344238,-3.2046382427215576,-0.9534310102462769,7.848365783691406,2.7492146492004395,4.286951065063477,-6.6312360763549805,-1.5505633354187012,13.217187881469727,-8.449917793273926,-1.5243587493896484,-5.140940189361572,1.9473007917404175,-8.398335456848145,1.6101713180541992,1.1916728019714355,-4.598428726196289,2.1435720920562744,-1.4193675518035889,5.653867244720459,10.183197021484375,-3.3317551612854004,4.193481922149658,-4.346360683441162,-1.7001731395721436,-10.738799095153809,0.8629928231239319,-3.970327377319336,-9.199971199035645,-5.97628116607666,-6.765000343322754,-0.9014174938201904,-6.8542680740356445,-8.752679824829102,6.268559455871582,6.269678115844727,5.211419105529785,-0.24334335327148438,3.5446865558624268,-3.765625476837158,-3.2344725131988525,0.5533777475357056,-1.1022571325302124,2.6594045162200928,0.5605621337890625,-2.7342348098754883,-7.2396135330200195,4.068737030029297,7.980192184448242,-4.351884365081787,-3.0809807777404785,11.131064814814815,-0.6322685185185184,11.131064814814815,0.0623337112622826,182.17499999999998,172.09499999999997,182.0579088,70.0,0.0,2.710721902361315,295.4211052507959,9.681798275874712,6.934538411059242,6.934538411059242,6.253218857624055,3.8141082580151195,3.8141082580151195,2.3766750472784555,2.3766750472784555,1.4484070560421005,1.4484070560421005,0.862344139082364,0.862344139082364,-1.55,9.537336244541484,4.469348427341626,2.450410505660872,75.38976429662947,14.94991774348146,17.919845289493818,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.13273413692322,12.13273413692322,0.0,6.606881964512918,19.744454927553285,5.969305287951849,0.0,0.0,0.0,0.0,13.213763929025836,29.828919765543436,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.396124006659093,4.736862953800049,0.0,10.357988675768818,24.26546827384644,0.0,0.0,0.0,66.76,5.969305287951849,9.901064578912528,0.0,24.526727254006737,0.0,0.0,12.13273413692322,12.13273413692322,0.0,4.736862953800049,5.106527394840706,4.609120370370371,0.0,11.131064814814815,17.60855599647266,0.10736111111111146,-0.7522316704459557,6.081344560972537,0.0,-0.2852151832955401,0.0,0.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+1974,DB11326,Boric acid,OB(O)O,61.83300000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0016107297269627452,-0.0033360784873366356,0.00033941358560696244,0.0023213298991322517,0.004781377036124468,-0.004042061977088451,0.004566139075905085,0.0033720487263053656,0.0038931649178266525,-0.003962683957070112,-0.0018078307621181011,0.0030260179191827774,-0.0002755077730398625,-0.001720478292554617,0.0012898942222818732,0.0031460775062441826,0.0024636483285576105,0.0021482829470187426,0.004312469623982906,-0.0035786875523626804,0.00191434845328331,-0.004400175530463457,-0.003031116910278797,-0.0028842135798186064,-0.00042821679380722344,-0.004368347581475973,-0.0005132847581990063,-0.004523514769971371,-0.0017210536170750856,0.00398575933650136,0.002195540349930525,0.0022568346466869116,0.0016486955573782325,0.0015712811145931482,-0.0019063532818108797,0.0002501721028238535,0.0038484116084873676,0.0015329854795709252,0.00415995204821229,-0.0025285801384598017,0.004340589977800846,0.0002998627023771405,0.0011688927188515663,0.001116973115131259,0.0032845260575413704,0.0014295403379946947,-0.00024244203814305365,-0.004794307518750429,0.004150350112468004,-0.0016670861514285207,0.001374438521452248,-0.001488931360654533,-0.002716083312407136,0.0003317722294013947,0.0010708541376516223,-0.002443463308736682,0.0017755732405930758,0.0007389804814010859,-0.0039586834609508514,-0.0017368277767673135,-0.0020759657490998507,-0.0008073250646702945,-0.0028229099698364735,0.001144353300333023,-0.003072916530072689,-0.0020069775637239218,0.0040756394155323505,-0.003312725806608796,0.0036597163416445255,0.0006228017155081034,0.0005261321202851832,0.0035289358347654343,-0.0023402778897434473,-0.002364005194976926,-0.0009137134184129536,-0.003763423301279545,0.004347189795225859,-0.003282591700553894,0.0038229525089263916,-0.003353438340127468,-0.0027128527872264385,0.002321896841749549,-0.003375857137143612,-0.002144681755453348,-6.53882889309898e-05,-0.0012917069252580404,0.0022479358594864607,6.20940700173378e-05,-0.004575823433697224,-0.001847946085035801,0.0017877836944535375,-0.0033564537297934294,-0.000955709838308394,-0.0001168817252619192,0.003434260841459036,-0.000260549335507676,0.0004941205261275172,0.0021340958774089813,0.00151704007294029,-0.0025155788753181696,7.166666666666667,-2.166666666666667,7.166666666666667,2.166666666666667,61.83300000000001,58.809000000000005,62.017524355999996,24.0,0.0,2.3237900077244498,8.0,3.5773502691896257,1.9189910556894996,1.9189910556894996,1.7320508075688772,0.7745966692414834,0.7745966692414834,0.34641016151377546,0.34641016151377546,0.0,0.0,0.0,0.0,-0.05506493506493516,3.944935064935065,1.2845011259687569,572.7416598780339,23.684517280895907,15.07206772519801,0.0,0.0,0.0,0.0,7.3212123586851945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.07206772519801,7.3212123586851945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.3932800838832,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.69,7.3212123586851945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.07206772519801,0.0,0.0,0.0,21.5,0.0,0.0,0.0,0.0,0.0,-2.166666666666667,0.0,4.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,-2.0518,12.4104,-5.9314113 +1975,DB11327,Dipyrithione,[O-][N+]1=CC=CC=C1SSC1=CC=CC=[N+]1[O-],252.32000000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.6072885990142822,1.3581565618515015,-7.1586408615112305,-4.625389099121094,1.929368495941162,0.13494907319545746,4.40872049331665,-2.5739681720733643,-4.1499857902526855,-0.8045858144760132,0.644794762134552,1.6134535074234009,-9.522575378417969,9.034867286682129,-3.847937822341919,-4.336688041687012,0.13076867163181305,2.2585396766662598,3.801271915435791,6.041306972503662,-2.622645854949951,5.108050346374512,2.2641210556030273,3.5453262329101562,-3.460925340652466,1.2480288743972778,-0.41583168506622314,-2.5859928131103516,-6.86610221862793,-3.2384033203125,-1.8897391557693481,-4.621762752532959,1.643776774406433,-3.6108365058898926,1.1010185480117798,-7.895241737365723,-2.1263890266418457,-4.319942474365234,-5.266046047210693,-6.874489784240723,2.6078290939331055,1.0627474784851074,-2.722313642501831,-4.390483856201172,-7.547746181488037,-0.027205005288124084,9.497125625610352,3.5224156379699707,-0.3439686596393585,-5.074732780456543,-1.650390863418579,-2.707383394241333,6.4897003173828125,4.828954219818115,7.188259601593018,-5.545343399047852,0.5262143015861511,13.888910293579102,-3.465026378631592,-1.4971812963485718,-3.958352565765381,2.073899507522583,-4.102524757385254,2.162302255630493,3.7283647060394287,-2.6532797813415527,0.1342518925666809,-4.567587852478027,0.1719256043434143,11.593830108642578,-4.2913007736206055,2.6770880222320557,-6.922331809997559,0.30452385544776917,-5.841193199157715,-2.465921640396118,-1.873876690864563,-4.8672380447387695,-2.9125428199768066,-1.7413525581359863,-1.7365107536315918,-7.161462783813477,-9.603389739990234,5.89585018157959,8.205843925476074,3.9716641902923584,1.2174798250198364,5.361072540283203,0.04610847681760788,-2.1840219497680664,-0.517937958240509,-2.5022497177124023,3.6115431785583496,2.0673677921295166,-2.9239301681518555,-8.663490295410156,2.2411539554595947,6.995091915130615,-6.150762557983398,-0.3146347999572754,11.32293965734442,0.5521787603930464,11.32293965734442,0.5521787603930464,252.32000000000002,244.25599999999997,252.002719496,82.0,0.0,2.085460458900708,448.2501750083662,11.380468888623982,8.146222506372375,9.779215668227828,7.770856947829095,4.481024972984548,6.630854887245606,2.8960096781573146,5.06589590395179,1.7895988087043035,4.121072531110869,1.0397115342318803,3.0337469533993824,-1.4,11.09638395792242,5.0879819021585435,2.587060546874999,100.4904629010728,10.41450604955458,0.0,12.393687143226153,0.0,10.051919957338482,0.0,0.0,0.0,9.460815283812451,0.0,0.0,12.13273413692322,45.853264226619885,0.0,9.460815283812451,21.587795952773448,0.0,0.0,0.0,10.051919957338482,0.0,59.20639560355039,0.0,0.0,9.460815283812451,0.0,0.0,21.587795952773448,0.0,0.0,10.41450604955458,0.0,58.843809511334285,0.0,0.0,0.0,53.879999999999995,0.0,10.41450604955458,0.0,0.0,10.051919957338482,9.460815283812451,33.9814830959996,36.39820241076966,0.0,0.0,0.0,1.5471220710506426,0.0,0.0,23.75023683547493,0.0,0.0,10.322039241622576,2.859398148148148,0.0,2.521203703703703,0.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,6.0,3.0,0.0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+1976,DB11328,Tetradecyl hydrogen sulfate 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+1982,DB11343,Silanol,O[SiH3],48.117000000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.004678008146584034,0.002661741804331541,-9.410856728209183e-05,-0.004828076809644699,-0.0014552106149494648,0.0014881242532283068,0.0010976281482726336,-0.0024181348271667957,0.0020145797170698643,-0.00267162942327559,0.004978840239346027,0.003396974178031087,0.003575381124392152,0.00477190176025033,-0.0035615910310298204,-0.004110376816242933,0.004731453955173492,-0.004254263825714588,0.002662843558937311,-0.003990492317825556,-0.0009688364807516336,0.003671406302601099,0.0008679122547619045,0.002473754808306694,0.003381781280040741,0.0008760564378462732,0.0010453733848407865,0.004085880238562822,-1.4373929843713995e-05,-0.0004929869901388884,-0.0015948156360536814,-0.0031603071838617325,0.0003322825359646231,-0.004872702993452549,-0.004824249539524317,0.0037409146316349506,2.8180411391076632e-05,0.0022672214545309544,0.0035546233411878347,0.0032091718167066574,0.0029690503142774105,-0.004017838276922703,0.00221041776239872,-0.0003467763017397374,0.0035136688966304064,0.002434721915051341,-0.003818197175860405,0.0018449462950229645,0.0008633765392005444,0.0024089256767183542,0.0009483888861723244,-0.0029645394533872604,0.003135677194222808,0.0006508188089355826,-0.0037888665683567524,-0.0030091425869613886,0.0007012787973508239,5.366817276808433e-05,-0.0010150405578315258,0.0001437179307686165,-0.004334575030952692,0.0046668946743011475,0.00252363970503211,0.0018895782995969057,0.00241647707298398,-0.0004322344611864537,0.004952570889145136,-0.003163311630487442,-0.004975585266947746,-0.0015795420622453094,-0.0037784352898597717,-0.0008988159243017435,-0.00022489632829092443,-0.0019799142610281706,0.0007062307558953762,-0.001035230583511293,-0.0008339621126651764,0.0012439728016033769,-0.0023441810626536608,-0.00010657407256076112,-0.004013101104646921,0.0031223210971802473,-0.0032958530355244875,-0.0027483138255774975,-0.0006922213360667229,0.004360795021057129,-0.00147082912735641,-0.0006805587909184396,-0.001839363481849432,0.004258860368281603,-0.0049829622730612755,-0.0013715964742004871,0.004066063091158867,0.0009781806729733944,0.0030667250975966454,0.0019525601528584957,0.0036667496897280216,-0.004408630542457104,-0.0026512364856898785,-0.003840693272650242,7.138888888888889,0.3055555555555556,7.138888888888889,0.3055555555555556,48.117000000000004,44.085,48.003141278,14.0,0.0,1.0,2.0,2.0,1.4472135954999579,3.447213595499958,1.0,0.4472135954999579,1.3416407864998738,0.0,0.0,0.0,0.0,0.0,0.0,0.1768831168831169,2.176883116883118,1.1768831168831195,3.830333924518948,16.462882296323894,4.795669467159907,10.485986301374343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.795669467159907,10.485986301374343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.28165576853425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.23,0.0,0.0,0.0,0.0,10.485986301374343,0.0,0.0,0.0,0.0,0.0,4.795669467159907,0.0,0.0,7.138888888888889,0.0,0.0,0.0,0.0,0.0,0.0,0.3055555555555556,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,-1.7409000000000001,12.157799999999998,-3.6921647 +1983,DB11346,Rubidium,[Rb],85.468,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0037261524703353643,-0.0036170557141304016,0.0034767871256917715,-0.004912171512842178,-0.003819561330601573,-0.001047423924319446,-0.00402435939759016,0.0028390823863446712,0.0035808614920824766,-0.0037955923471599817,0.0022714794613420963,0.0041168187744915485,-0.001474694348871708,-0.004875087644904852,0.0016815060516819358,0.0016583050601184368,-8.284627983812243e-05,0.003456604667007923,-0.00025747178005985916,0.0024258012417703867,-0.00010883315553655848,0.0047616297379136086,-0.002175580710172653,0.0017192866653203964,-0.0011762183858081698,0.002442587399855256,-0.0013815703568980098,-0.00030798438820056617,0.00025171172455884516,0.0020312294363975525,-0.0019782253075391054,4.444064688868821e-05,0.003727625124156475,-0.0022662710398435593,-0.003705962561070919,0.0037971988786011934,0.002094616647809744,-0.004547991324216127,0.0035156202502548695,-0.0005802773521281779,-0.0016578891081735492,0.0013650516048073769,0.0025953578297048807,-0.003524131840094924,0.0024989440571516752,-0.0034803671296685934,-0.003049257444217801,0.0021357208024710417,0.004877135157585144,0.004830519203096628,0.004411594942212105,0.0011174477403983474,0.0002903097774833441,0.0026142222341150045,0.004232246894389391,0.0001885548117570579,-0.00016170954040717334,0.0028942187782377005,0.0011144682066515088,-0.003503619460389018,-0.0006442200392484665,0.004085128661245108,-0.003229423426091671,0.004338571336120367,-0.004486161284148693,-0.00020760303596034646,-0.00357755646109581,0.00027529028011485934,0.003082443028688431,-0.001975388964638114,-0.002269427292048931,0.0018154628342017531,-0.003978701774030924,-0.0007898332551121712,-0.004506070166826248,0.0038808200042694807,-0.002653516596183181,0.004346983507275581,0.0009328533196821809,0.0036250492557883263,-0.002393506933003664,0.0031833185348659754,-0.0027815878856927156,-0.004632637370377779,0.0006711293244734406,0.004737950395792723,0.004434062168002129,-0.004354378674179316,-0.0005106154130771756,0.004584474489092827,0.0012638736516237259,-0.0019151812884956598,0.0033926893956959248,-0.003348373109474778,0.0011061090044677258,-0.0008103034342639148,-0.0023070047609508038,0.0004099869402125478,0.0037304521538317204,0.0004704288439825177,0.0,0.0,0.0,0.0,85.468,85.468,84.91178974,1.0,1.0,0.0,0.0,0.0,1.0,5.916079783099616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.8051948051948052,2.8051948051948052,0.3591516397271794,0.02102214332430159,56.66153890547446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.18745905738287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.3808,5.754,-3.6906219 +1984,DB11348,Calcium 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+1993,DB11570,Padimate 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pentetreotide,[111In+3].CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(CC2=CC=CC=C2)N=C([O-])CN(CCN(CCC(C(O)=O)C(O)=O)CC([O-])=O)CC([O-])=O)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC2=CNC3=CC=CC=C23)C(O)=NC(CCCCN)C([O-])=NC(C(C)O)C(O)=N1,1472.4261030000005,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-18.15211296081543,-31.749704360961914,-80.88785552978516,-41.3312873840332,54.66895294189453,96.51468658447266,18.17644500732422,-31.259225845336914,-57.57719802856445,-15.814702033996582,-3.573990821838379,-2.5991737842559814,-95.35699462890625,94.31011962890625,-43.658756256103516,-34.612308502197266,14.22392749786377,-9.39088249206543,68.14554595947266,100.67030334472656,36.72795867919922,97.20977020263672,7.023658275604248,99.94963836669922,9.455617904663086,19.70282554626465,-77.23433685302734,-62.50127410888672,-73.51393127441406,-6.711740016937256,-43.0997428894043,-43.15709686279297,69.9830322265625,-40.745243072509766,-8.945769309997559,-60.07875442504883,-51.62055587768555,-93.73749542236328,-53.24964141845703,-114.88957214355469,35.56716537475586,83.83990478515625,-0.4222167134284973,-23.94631576538086,-59.594661712646484,-12.06678581237793,143.32919311523438,108.61591339111328,-9.039533615112305,-124.4856185913086,-50.86356735229492,3.5443878173828125,74.32255554199219,59.34291458129883,44.71538543701172,-45.417625427246094,-39.52092742919922,155.040771484375,-133.81976318359375,-39.77450180053711,-24.11738395690918,-14.90797233581543,-75.71297454833984,0.4766376316547394,92.95409393310547,13.23572063446045,28.984392166137695,-53.93513107299805,50.840946197509766,130.29942321777344,-38.750633239746094,1.7880033254623413,-35.20386505126953,9.448436737060547,-63.859745025634766,8.911537170410156,-59.33517837524414,-12.89652156829834,-18.451629638671875,-60.01899337768555,14.426736831665039,-52.23918151855469,-132.2716827392578,117.23786926269531,134.4308624267578,39.52690124511719,18.32686996459961,118.01454162597656,-67.27735137939453,-75.66456604003906,-17.471233367919922,-29.86288070678711,106.92119598388672,87.47450256347656,-29.453205108642578,-140.83041381835938,-11.337575912475586,72.43093872070312,-62.749454498291016,58.33729934692383,14.342115754251935,-1.9184662597720694,14.342115754251935,0.0,1472.4261030000005,1391.7861029999995,1471.4160619199095,518.0,0.0,1.9601807993599183e-05,3381.9430314586166,69.72609966671024,52.660591227618525,57.58921746649176,45.25747705990888,30.19136823885966,32.67940211057224,22.22983336457049,24.782118114401282,14.771158094032952,17.157962598936567,9.639560402437723,11.887769906369133,-7.82987012987013,80.60309527041575,41.312338809633516,26.9943294503459,578.8941736676147,96.90463128886363,42.29288580403572,5.917906046161393,35.386472066145664,0.0,37.78191914791497,29.373703295115938,29.954428395814016,0.0,0.0,100.45056784277442,87.17248593517827,80.5917226155286,36.795266145061184,95.77605965889789,129.3932133635341,0.0,14.783797982648164,51.59081138440894,119.33588516854361,63.92588401939451,107.81633700516663,0.0,0.0,26.15977705652501,0.0,0.0,21.587795952773448,292.32663523265023,38.44061360506531,5.917906046161393,56.22111536617628,131.06522039116098,0.0,10.902924932081056,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+2056,DB11842,Angiotensin 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+2103,DB12362,Diaminopropanol tetraacetic acid,OC(CN(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O,322.27000000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-3.6534624099731445,-0.8494844436645508,-20.953330993652344,-9.520482063293457,0.509651780128479,7.625417232513428,1.1652477979660034,-6.0694427490234375,-4.45332145690918,-13.503759384155273,-5.307211875915527,1.635836124420166,-15.786462783813477,15.000560760498047,1.6254457235336304,-9.34973430633545,-0.3720911145210266,-3.4708456993103027,10.772990226745605,6.947441577911377,2.756403684616089,7.378340244293213,7.5027031898498535,17.27191734313965,3.502530336380005,-1.8090486526489258,-19.001712799072266,-17.914642333984375,-15.97905445098877,-2.7808430194854736,-27.010099411010742,-15.089618682861328,11.518898010253906,-7.618677616119385,12.740240097045898,-13.047077178955078,-1.1464015245437622,-16.693077087402344,-1.4942277669906616,-23.79007339477539,-6.796943187713623,22.418569564819336,18.07267189025879,2.398076295852661,-16.753829956054688,6.4987053871154785,30.999164581298828,11.952319145202637,-0.3798410892486572,-24.1151123046875,-15.765315055847168,4.661511421203613,15.744998931884766,13.38957405090332,13.101005554199219,1.8781208992004395,-6.932417869567871,28.71820831298828,-28.41904067993164,-2.566101312637329,4.409754753112793,-7.646543502807617,-7.7921319007873535,4.552916049957275,18.51378631591797,11.016289710998535,-3.4514994621276855,-8.861726760864258,15.9663667678833,16.03618621826172,-11.861733436584473,-5.663211345672607,-14.88683032989502,-11.56265926361084,-2.4411087036132812,-9.566314697265625,-14.3441801071167,-13.519192695617676,6.809089660644531,-10.989775657653809,-1.1817984580993652,-12.346029281616211,-27.526872634887695,14.214963912963867,37.864933013916016,8.109210968017578,5.777681827545166,17.840129852294922,-8.537161827087402,-9.605807304382324,-12.472702026367188,-21.384109497070312,22.96061897277832,26.448219299316406,-8.25047779083252,-24.73370361328125,-8.022542953491211,14.265792846679688,-16.918249130249023,17.221275329589844,10.60379539702321,-1.3079629629629637,10.60379539702321,0.3528391912320481,322.27000000000004,304.12600000000003,322.101230156,126.0,0.0,4.628366864529943,355.7857958632849,17.28409257144667,11.58347928666407,11.58347928666407,10.095131908272991,6.097199401076653,6.097199401076653,4.568022369361995,4.568022369361995,2.373364778648724,2.373364778648724,1.7889741665571852,1.7889741665571852,-2.24,19.759999999999998,9.652003622498114,10.535938040657438,124.52559667335753,25.532636974203527,0.0,0.0,0.0,0.0,23.877221151807397,28.97796819798824,0.0,0.0,0.0,0.0,0.0,13.08951281182515,32.282992011398605,44.71078571049081,23.877221151807397,0.0,9.799819461700956,0.0,6.103966387748303,39.26853843547545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,104.58218241093566,19.178148736287287,0.0,0.0,0.0,0.0,0.0,0.0,175.90999999999997,56.160213163205995,24.28467613112799,0.0,13.08951281182515,0.0,9.799819461700956,0.0,0.0,0.0,0.0,20.426109579362823,0.0,0.0,44.29424432429843,44.37611407832186,0.0,-5.1615627362055925,0.0,-1.3079629629629637,-3.200832703451751,0.0,0.6363636363636364,22.0,5.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,5.0,11.0,12.0,0.0,0.0,0.0,0.0,-2.710299999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+2164,DB13157,Sodium lauryl sulfoacetate,[Na+].CCCCCCCCCCCCOC(=O)CS([O-])(=O)=O,330.42199999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.054793745279312134,-6.901209831237793,-2.8710548877716064,5.086263656616211,8.214350700378418,14.389451026916504,2.1813955307006836,-9.881997108459473,-5.595808506011963,2.1657958030700684,-0.3561718761920929,-1.7409024238586426,-9.421859741210938,4.703995227813721,-8.522560119628906,0.47665753960609436,7.6369733810424805,9.074341773986816,12.430201530456543,13.145630836486816,2.0193090438842773,6.675827980041504,0.26777464151382446,2.4196617603302,-3.2994370460510254,2.5826077461242676,-10.085796356201172,-0.9633856415748596,-3.7821993827819824,-0.8335690498352051,-12.519038200378418,1.8354064226150513,12.304903030395508,-2.156428098678589,2.0977816581726074,-3.8120296001434326,-1.1222028732299805,-11.456993103027344,1.8409994840621948,2.3975024223327637,9.109456062316895,11.819897651672363,3.0022027492523193,-6.475292682647705,-7.378514289855957,-3.5889816284179688,11.843500137329102,9.740118026733398,-2.8704471588134766,-4.400447368621826,-0.24997951090335846,-16.29357147216797,12.96240234375,-3.410334825515747,12.699019432067871,-8.968490600585938,3.2596194744110107,26.763723373413086,-13.092707633972168,-4.449156761169434,5.058026313781738,1.0721502304077148,5.574969291687012,3.805422782897949,20.104337692260742,1.291490077972412,-0.7383362650871277,-9.092403411865234,12.875344276428223,20.471494674682617,1.095310926437378,10.010221481323242,-4.2338643074035645,10.732671737670898,-6.956533908843994,-4.633270263671875,-2.7791521549224854,-11.82264518737793,-5.494905471801758,-5.3728156089782715,-3.248487710952759,-9.085737228393555,-12.428529739379883,4.896387577056885,11.124689102172852,7.930359363555908,4.353213310241699,14.698789596557617,-0.6475446224212646,0.068398118019104,4.786718845367432,-2.106677770614624,9.143203735351562,3.1292223930358887,-1.7402849197387695,-15.478927612304688,3.4157333374023438,11.52659797668457,-4.129859924316406,-3.8670592308044434,10.917629892280761,-4.512382121361427,10.917629892280761,0.0,330.42199999999997,303.206,330.147689244,120.0,0.0,0.0,343.2735297001339,15.269738424614747,13.434771117021752,16.25126769794948,9.454507021897175,7.546258731433311,9.123609000622935,5.104465798919558,6.508496005164782,3.0555684937158865,3.6448241447046756,1.96150740762057,2.333515875548716,0.38000000000000006,23.64332297081561,15.282399930999288,20.38,150.80060147728878,9.289612827490412,15.870980465780342,0.0,0.0,0.0,35.52659132055978,4.794537184071822,8.417796984328938,0.0,0.0,64.71113180602472,6.4208216229260096,0.0,6.606881964512918,52.05923302849911,16.087432146985403,0.0,0.0,0.0,71.13195342895074,12.359735571259707,0.0,0.0,0.0,29.557286032607934,0.0,0.0,0.0,31.299587717230857,19.649526996905422,0.0,71.13195342895074,0.0,0.0,0.0,0.0,83.5,21.84028575373219,17.765084042091125,0.0,36.16416799712085,0.0,19.26246486877803,44.94575136048208,0.0,0.0,11.660600153490673,0.0,35.53182493251592,0.0,10.917629892280761,0.0,0.0,-2.012940602796962,0.0,11.752300056951718,2.4069011757433314,-4.512382121361427,0.9285714285714286,21.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,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+2192,DB13257,Ferrous sulfate 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+2194,DB13259,Ethyl 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+2214,DB13337,Pheneticillin,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)OC1=CC=CC=C1)C(O)=O,364.42300000000006,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-10.11390209197998,-10.877703666687012,-28.507190704345703,-19.623132705688477,4.8796000480651855,17.325448989868164,11.580981254577637,-19.20051383972168,-9.88836669921875,-0.468902051448822,2.349076271057129,-4.8561835289001465,-41.35114669799805,28.92980194091797,-3.7588038444519043,-10.875868797302246,6.769768714904785,1.804078221321106,8.081215858459473,29.077510833740234,14.790539741516113,29.291698455810547,-6.180491924285889,7.862174987792969,-17.412439346313477,13.369449615478516,-23.336145401000977,-9.316637992858887,-13.333109855651855,1.5222547054290771,-16.067424774169922,-29.13517951965332,16.81745147705078,-7.692356109619141,-0.7374193668365479,20.355501174926758,0.3239431381225586,-21.16265106201172,-10.818131446838379,-23.97494888305664,8.696117401123047,10.945533752441406,4.790593147277832,-10.365690231323242,-20.20595359802246,-3.237760305404663,20.19074249267578,6.800533771514893,-1.706887125968933,-35.341697692871094,-14.96538257598877,2.623236656188965,21.717056274414062,8.999378204345703,-0.15369677543640137,-10.749467849731445,-7.838694095611572,58.76822280883789,-28.539627075195312,-1.4285061359405518,-11.63511848449707,-8.055130958557129,-24.756101608276367,4.406747341156006,27.898418426513672,-19.529449462890625,-8.3450345993042,-11.028036117553711,0.556250274181366,31.09202003479004,-16.79724884033203,9.23283576965332,-24.810802459716797,6.0373077392578125,-27.886276245117188,1.7443149089813232,-7.40046501159668,-18.03783416748047,-15.847341537475586,-17.507488250732422,-0.38726621866226196,-23.758134841918945,-43.957637786865234,32.04022216796875,22.473106384277344,11.548441886901855,0.4088197946548462,22.725496292114258,-18.14052391052246,-21.635570526123047,3.3255887031555176,6.635201930999756,17.000661849975586,14.891271591186523,-11.186352729797363,-25.493165969848633,12.980609893798828,8.992491722106934,-18.98163604736328,17.03204345703125,12.355979973409625,-1.0287911848396496,12.355979973409625,0.36437473754934113,364.42300000000006,344.2630000000001,364.10929273999994,134.0,0.0,1.6371478012974072,708.2495745085205,18.353006672199015,14.131821066025866,14.948317646953592,11.720051237716593,7.970379499964952,8.850032311219849,6.657537341655604,8.428422481028164,4.397983148359608,5.969513743207088,3.1727327003628027,4.798129289972133,-2.2199999999999998,17.598143976924298,6.25364684773152,3.058945068729601,149.25925523181206,20.06008868349756,23.207066304548565,6.103966387748303,5.907179729351506,5.907179729351506,5.969305287951849,9.589074368143644,4.794537184071822,0.0,11.761884949391115,18.19910120538483,32.903945735995094,4.74702245321756,0.0,24.22700190085622,29.545549696045974,0.0,10.216698334856808,0.0,49.07975491130239,0.0,30.33183534230805,0.0,5.749511833283905,10.05365155780638,0.0,5.749511833283905,11.761884949391115,56.09864518457656,14.383611552215466,0.0,20.771211599071872,30.33183534230805,0.0,0.0,0.0,95.94,34.81115551656514,19.49013894705617,0.0,11.281052542320246,5.749511833283905,0.0,16.66179468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+2215,DB13345,Dihydroergocristine,[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C,611.743,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-29.27115249633789,-10.830523490905762,-28.34945297241211,-21.513277053833008,7.148260593414307,35.15330505371094,17.614490509033203,-30.244911193847656,-22.921510696411133,11.05018138885498,9.09046459197998,20.70904541015625,-51.686485290527344,87.4669189453125,-19.525390625,-28.99007225036621,19.834543228149414,-39.53105545043945,35.295188903808594,46.59746551513672,11.099679946899414,33.104148864746094,25.2501163482666,32.32691192626953,-33.2752799987793,-3.1038050651550293,-10.928266525268555,-15.99972915649414,-46.070091247558594,-14.04826831817627,-26.984573364257812,-38.8219108581543,38.7204475402832,-32.5561408996582,12.370709419250488,-13.418566703796387,-32.11268997192383,-29.302021026611328,-20.970905303955078,-62.13847732543945,15.735814094543457,27.838706970214844,-9.569188117980957,-14.966456413269043,-19.527572631835938,9.998647689819336,88.62937927246094,71.85660552978516,12.078947067260742,-52.93655014038086,-26.04058265686035,24.411788940429688,35.50720977783203,-2.0098726749420166,31.001161575317383,-24.3121337890625,-33.3546257019043,73.38322448730469,-83.45469665527344,9.94968318939209,5.58084774017334,-1.674520492553711,-27.2593994140625,-11.012494087219238,16.518869400024414,-18.8161563873291,10.915874481201172,3.144057035446167,22.237184524536133,96.1769790649414,-57.498023986816406,27.351261138916016,-18.64896583557129,2.1682848930358887,-26.53108024597168,-2.060671091079712,-4.432592868804932,-7.345668315887451,-25.45844078063965,-21.048805236816406,-1.7460300922393799,-45.986270904541016,-79.41832733154297,49.25664138793945,38.37568283081055,47.61404800415039,-14.285381317138672,29.009822845458984,-30.960857391357422,-46.90267562866211,22.04804801940918,-15.462958335876465,56.687652587890625,19.278759002685547,8.50269889831543,-68.61824035644531,22.51763153076172,31.966997146606445,-38.09368896484375,3.195629835128784,14.626310956659982,-2.048471556226562,14.626310956659982,0.14624864284811956,611.743,570.4150000000003,611.3107694120001,236.0,0.0,1.1613682016309383,1704.5930248020582,31.249983418768036,26.018027950541562,26.018027950541562,21.619683263182488,16.306066838177955,16.306066838177955,13.98604290310093,13.98604290310093,11.168814867158838,11.168814867158838,8.92748513016461,8.92748513016461,-3.7299999999999995,28.723881769339304,10.137077447071578,4.077405760198558,262.2138313434498,24.996852772329575,12.083681658295921,5.897745344357611,11.63216532332176,11.81822566490867,0.0,19.22584705279417,4.992404732635669,0.0,0.0,56.31204387861251,55.487680017933826,60.405661906077434,0.0,24.538992111625106,28.615029735141682,0.0,19.68370771349864,16.828216824958453,81.63104257714399,20.13718479450234,71.41813459439695,0.0,0.0,0.0,0.0,0.0,0.0,97.5076061177143,27.16758056779571,11.835812092322787,55.71819978941164,59.72018485194162,0.0,10.902924932081056,0.0,121.70000000000002,35.544798963336234,19.802129157825057,0.0,30.06155878895791,38.39381850975114,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+2217,DB13381,Sodium feredetate,[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4,367.0470000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-7.281074523925781,2.6101348400115967,-11.318263053894043,2.163645029067993,-9.149585723876953,5.940952777862549,3.359302520751953,2.444941282272339,-4.827610969543457,4.043179988861084,12.28807258605957,9.583476066589355,-24.59359359741211,16.70570945739746,-6.836134433746338,-4.975519180297852,4.678502082824707,10.259940147399902,14.21704387664795,13.028288841247559,-10.140796661376953,9.939395904541016,-21.287811279296875,-1.4367287158966064,-23.76932144165039,-14.754670143127441,-8.208005905151367,10.456097602844238,-11.325366020202637,-8.98473834991455,-9.800590515136719,14.269916534423828,16.97629165649414,9.585726737976074,3.117936611175537,-2.6366474628448486,-8.75955581665039,-20.311601638793945,-0.9475783109664917,-18.26250648498535,7.519522666931152,15.213085174560547,-8.894615173339844,3.1676671504974365,-18.61951446533203,9.113675117492676,10.605951309204102,13.514540672302246,8.263638496398926,-10.508902549743652,6.490476131439209,-16.557010650634766,-10.389116287231445,10.65730094909668,17.70326805114746,-8.273407936096191,-2.9805214405059814,-0.8171695470809937,-12.855449676513672,4.044617652893066,-2.5666470527648926,0.9948512315750122,2.8997080326080322,5.209975719451904,14.19256591796875,-12.780195236206055,-1.1668592691421509,-8.299116134643555,7.908547878265381,18.709619522094727,-11.302356719970703,11.777907371520996,-11.294777870178223,0.48636066913604736,-17.66551399230957,-14.800118446350098,-6.066686153411865,-10.449799537658691,6.4165472984313965,-7.070474624633789,-5.915847301483154,-22.009977340698242,-19.35043716430664,11.757826805114746,10.495199203491211,8.166046142578125,2.58748722076416,1.2082945108413696,4.777247428894043,-9.220884323120117,-0.06898751854896545,10.965986251831055,3.396268606185913,4.895132541656494,-3.541876792907715,-26.0755672454834,0.14586076140403748,16.403100967407227,7.717909336090088,16.670665740966797,11.91986111111111,-4.759222222222223,11.91986111111111,0.0,367.0470000000002,354.95100000000014,366.9840721239999,119.0,0.0,1.4399991453005243e-06,624.573120642369,15.120575702937392,11.75660759242338,14.860792175541434,9.761706616305283,6.193813788238632,8.533770908505817,5.43145623797817,10.185174200366868,4.258492338723333,10.864522323718319,3.587482436546311,10.290640942924789,-0.6805194805194805,16.18691464386497,4.234701802370025,1.3890972203986258,147.85789743548887,0.0,0.0,0.0,0.0,0.0,148.65825828343878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,85.51249869615593,23.877221151807397,0.0,0.0,0.0,0.0,39.26853843547545,0.0,0.0,0.0,34.66381342744864,0.0,0.0,0.0,70.14448766315392,43.84995719283619,0.0,0.0,0.0,0.0,0.0,0.0,119.03,47.135581381322936,24.28467613112799,0.0,59.235675694193766,6.544756405912575,0.0,0.0,0.0,0.0,0.0,11.45756867088148,15.56287037037037,-4.759222222222223,46.85271579743008,11.171741685563115,0.0,-3.4087556689342406,0.0,0.0,-0.6526832955404391,0.0,0.6,22.0,0.0,10.0,0.0,4.0,4.0,0.0,0.0,0.0,8.0,0.0,12.0,2.0,0.0,4.0,4.0,4.0,-6.677499999999994,53.00580000000002,-2.9954858 +2218,DB13421,Edoxudine,CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,256.258,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.547964096069336,-10.122353553771973,-11.111559867858887,-5.852574348449707,3.327895164489746,2.560885190963745,7.231722831726074,-8.303175926208496,-1.5269664525985718,-8.361506462097168,3.737454891204834,6.456989765167236,1.2853724956512451,28.608383178710938,-11.93554973602295,-6.951899528503418,-10.655309677124023,4.446010112762451,1.1533801555633545,19.08820915222168,-1.7842695713043213,18.940134048461914,0.2283935844898224,10.304677963256836,-2.6054506301879883,0.5470982789993286,-5.547072410583496,-2.3486931324005127,-5.079737186431885,-11.577174186706543,4.773815155029297,-22.759613037109375,-1.2762659788131714,-9.786417961120605,-5.752429008483887,0.569715678691864,-15.814248085021973,0.49975675344467163,-0.8503683805465698,-7.196488380432129,-2.259995222091675,-10.568465232849121,-6.609763145446777,0.10140028595924377,-19.58308219909668,2.6785695552825928,10.353398323059082,1.8572287559509277,8.404671669006348,-2.324824571609497,0.20566189289093018,4.735259532928467,9.724416732788086,11.076542854309082,8.737611770629883,-24.98706817626953,11.428107261657715,25.732341766357422,-17.485759735107422,14.228853225708008,-5.285988807678223,-3.987809181213379,-0.8047633171081543,14.706327438354492,19.39620590209961,-11.729020118713379,1.6030666828155518,10.468170166015625,12.580167770385742,23.522594451904297,-3.5024094581604004,11.899240493774414,4.3495097160339355,11.673494338989258,0.24726800620555878,-9.899709701538086,-5.415408134460449,4.999453544616699,0.5884362459182739,-8.440470695495605,11.972207069396973,3.769254446029663,-16.614627838134766,-1.9876623153686523,12.752357482910156,11.844290733337402,10.076000213623047,15.282330513000488,-1.638514518737793,-12.026357650756836,0.2197866439819336,-3.9139716625213623,16.462692260742188,12.105867385864258,3.160172462463379,-14.376489639282227,4.542055130004883,6.7576904296875,-1.8051412105560303,2.6717374324798584,11.680133692365835,-0.8158290816326532,11.680133692365835,0.20866213151927449,256.258,240.12999999999997,256.10592161200003,100.0,0.0,2.3494776591947035,534.9704891780269,13.284092571446669,9.997107078209611,9.997107078209611,8.562080607913938,5.851497555362752,5.851497555362752,4.289246694020278,4.289246694020278,3.11681174199325,3.11681174199325,2.0430722550587106,2.0430722550587106,-1.4400000000000002,13.002608745284633,5.049061302259741,2.241471836419752,102.65449114921877,14.94991774348146,12.331867558483172,0.0,0.0,5.559266895052008,5.689743398203474,14.345615352810384,4.794537184071822,0.0,0.0,6.923737199690624,6.4208216229260096,18.18111668623608,12.71084835226122,14.94991774348146,0.0,0.0,9.551078168738563,0.0,38.201214391774116,6.606881964512918,32.5983797247092,0.0,0.0,11.24901029325548,0.0,0.0,0.0,38.5789476984295,11.157684576726059,0.0,25.1359114850485,15.785917939756718,0.0,0.0,0.0,104.54999999999998,29.68484423948696,14.69560176298435,0.0,13.027703587438928,11.984273114623004,0.0,10.763943219404432,6.923737199690624,0.0,4.9839785209472085,9.843390348640755,6.619137377173091,0.0,25.314642463466868,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+2219,DB13444,Ioxitalamic 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245852019,58.29031018309871,123.50435756588806,0.0,0.0,40.431417419412895,28.991750661985968,39.11433699633021,0.0,125.40673796048112,41.31453687061688,5.459908715709156,-6.261500892524069,-5.543165071394248,21.027706751591914,6.176972787565454,-5.056645229487522,0.847457627118644,87.0,12.0,26.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,9.0,28.0,56.0,0.0,0.0,0.0,0.0,1.1521999999999877,320.26860000000005,-2.81139 +2227,DB13620,Potassium gluconate,[K+].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,234.245,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-4.890474796295166,6.68483304977417,0.9324857592582703,-1.8310104608535767,-3.1373398303985596,0.23951247334480286,7.994946002960205,-4.4625678062438965,-8.603958129882812,3.469184637069702,12.995443344116211,7.158414363861084,-8.079586029052734,16.66863441467285,-5.430677890777588,-0.41617515683174133,6.709964752197266,-3.909177780151367,9.914203643798828,14.487707138061523,-7.074333190917969,3.9997901916503906,-4.607067108154297,0.018711328506469727,-5.700227737426758,1.2163752317428589,-2.879228353500366,-1.1919552087783813,-20.339378356933594,-5.680760860443115,2.627418041229248,-7.134792327880859,1.1676498651504517,0.9468392133712769,5.761996269226074,3.1505558490753174,-13.191246032714844,-4.359159469604492,0.7332955002784729,-13.268380165100098,4.935739994049072,14.837300300598145,-3.5836002826690674,-8.73181438446045,-11.749738693237305,4.644198417663574,8.189735412597656,13.82375431060791,0.5067824721336365,5.5053253173828125,-2.905259132385254,1.7510435581207275,1.2373926639556885,6.958322525024414,11.142601013183594,-6.149603843688965,-6.235561847686768,19.163095474243164,-4.444209098815918,3.193887233734131,4.823616981506348,-9.30112361907959,6.0863847732543945,-2.871608018875122,16.15728187561035,-4.611651420593262,8.895177841186523,-0.20364460349082947,5.803890228271484,15.311124801635742,-6.492888927459717,2.8287675380706787,6.980280876159668,3.436746597290039,-5.210666179656982,-9.521907806396484,-3.618088722229004,6.557719707489014,1.8100743293762207,-1.7308293581008911,3.583003520965576,-4.990121364593506,-22.383346557617188,3.104013681411743,20.949359893798828,11.066902160644531,2.033815383911133,9.839513778686523,-4.968094825744629,-8.30042839050293,-4.410426139831543,-0.2367643117904663,7.659283638000488,10.12894058227539,1.9633842706680298,-18.18291473388672,5.953886032104492,10.773895263671875,-6.835424900054932,21.52850914001465,9.97975954270597,-2.3090740740740747,9.97975954270597,0.0,234.245,223.15699999999995,234.01418437200002,78.0,0.0,0.0,175.56295496093256,10.593858127134677,7.569072416372568,10.69217804199023,5.9127900201214985,3.4541950405280217,3.4541950405280217,2.49497970779439,2.49497970779439,1.4961798926411092,1.4961798926411092,0.6617990169165259,0.6617990169165259,0.9063636363636363,17.305776086006553,8.104401794752274,5.118540790115472,122.41345090839503,35.43370155311605,24.41586555099321,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,86.81823645940271,5.969305287951849,0.0,0.0,0.0,24.41586555099321,6.606881964512918,0.0,0.0,0.0,56.491062301127336,0.0,0.0,0.0,62.52468977766149,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,141.28,36.99205280345797,9.901064578912528,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,25.532636974203527,0.0,0.0,9.97975954270597,53.437100812547236,0.0,-1.9752872260015109,0.0,-8.078472222222224,-0.863100907029478,0.0,0.8333333333333334,14.0,5.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,5.0,8.0,5.0,0.0,0.0,0.0,0.0,-7.823799999999995,36.12,-3.8467004 +2228,DB13624,Methoxyphenamine,CNC(C)CC1=CC=CC=C1OC,179.26299999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.56678581237793,-2.9615097045898438,-3.949012517929077,-5.506015300750732,3.8439741134643555,2.4464778900146484,3.7463979721069336,-3.221553087234497,-3.3065295219421387,-0.6700494289398193,-1.2339751720428467,-1.2471580505371094,-7.5370707511901855,5.479240417480469,-1.9552093744277954,-8.30640697479248,-0.56287682056427,0.44930338859558105,1.0249214172363281,1.8100712299346924,1.851379156112671,7.336419105529785,0.41339874267578125,4.11271858215332,-1.58861243724823,0.7384433746337891,-0.8597539663314819,-3.9134979248046875,-2.1605167388916016,-1.9854795932769775,-0.8344340920448303,-2.955559015274048,8.52361011505127,-2.0504703521728516,2.617591381072998,-3.329803228378296,-3.2508978843688965,-0.8589744567871094,-4.389483451843262,-8.076162338256836,0.6570519208908081,3.6422665119171143,2.1038012504577637,-1.732190728187561,-4.055157661437988,1.8655908107757568,6.193285942077637,6.796712398529053,-1.1159392595291138,-8.369030952453613,-2.2623586654663086,-2.4774444103240967,5.297831058502197,6.358824253082275,3.6347978115081787,-1.9246032238006592,-0.6557900905609131,10.699509620666504,-6.708980560302734,-1.3229327201843262,0.7960331439971924,1.29734468460083,-6.092677116394043,0.9256128668785095,-0.9470266103744507,-5.417731761932373,-1.052844524383545,-2.4862220287323,0.7845274806022644,7.260613918304443,-6.491206169128418,0.526547372341156,-5.050652980804443,-3.0769095420837402,-5.885236740112305,0.2433127760887146,-5.258275032043457,-6.522467136383057,-3.3175625801086426,-3.242151975631714,0.6011285781860352,-3.1799190044403076,-8.46350383758545,8.06482982635498,6.217694282531738,5.500820636749268,2.8568079471588135,6.4693708419799805,-4.031177997589111,-1.4358421564102173,2.5741941928863525,-0.6415124535560608,4.717243671417236,-1.092850923538208,-3.036160469055176,-6.7822747230529785,-0.01099693775177002,7.629648685455322,-3.940035343170166,-0.32226425409317017,5.262927059712774,0.4826851851851851,5.262927059712774,0.4826851851851851,179.26299999999998,162.12699999999995,179.131014164,72.0,0.0,2.744893232862398,260.02212096283404,9.681798275874712,8.50210641759854,8.50210641759854,6.274386907679233,4.567549789726996,4.567549789726996,3.205693686079473,3.205693686079473,2.2114220374483584,2.2114220374483584,1.303533769459384,1.303533769459384,-1.02,10.06347245409015,4.873486820879108,2.738896611115304,79.91952110459493,10.05365155780638,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.19910120538483,32.02204936545243,6.041840829147961,7.109797541277533,4.736862953800049,0.0,0.0,5.316788604006331,0.0,19.386399651764595,14.157469523954724,29.828919765543436,0.0,5.749511833283905,10.05365155780638,0.0,5.749511833283905,0.0,20.199310353102682,6.4208216229260096,0.0,12.487188691387619,24.26546827384644,0.0,0.0,0.0,21.259999999999998,0.0,0.0,0.0,0.0,6.041840829147961,12.170333456209914,5.563451491696996,7.109797541277533,25.24677318806202,18.306892872158564,4.736862953800049,5.262927059712774,0.0,0.0,3.209158163265306,1.2563425925925928,0.9764814814814817,8.618592214663645,1.00050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+2229,DB13628,Ethyl hydroxybenzoate,CCOC(=O)C1=CC=C(O)C=C1,166.176,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.678457736968994,-6.629207611083984,-6.635974884033203,-9.148248672485352,1.5307025909423828,3.579686164855957,1.894930124282837,-7.480900287628174,-1.4904484748840332,3.5323755741119385,2.209491014480591,5.546295166015625,-8.960739135742188,7.718145370483398,-0.6466938853263855,-6.214799404144287,2.7388477325439453,-2.8183794021606445,3.387347459793091,5.144623756408691,8.086430549621582,8.541232109069824,-0.5453351140022278,5.56899881362915,-3.461186170578003,3.9771509170532227,-7.036537170410156,-2.7228550910949707,-9.579647064208984,-2.217937707901001,-1.9385613203048706,-3.0070745944976807,-0.17536002397537231,1.0471069812774658,0.3927457928657532,3.1619834899902344,-0.6297145485877991,-5.645846843719482,-1.6883060932159424,-2.198080539703369,2.5466372966766357,4.874344348907471,0.8279123306274414,-1.1766225099563599,-2.6208696365356445,2.0242748260498047,10.859195709228516,5.754626750946045,-1.9349806308746338,-9.382059097290039,0.5755413770675659,0.26177841424942017,9.178333282470703,2.617032766342163,2.084311008453369,-2.8715028762817383,-2.8670520782470703,12.147104263305664,-9.357632637023926,0.13224993646144867,-2.4196338653564453,-2.346036195755005,-7.334316730499268,2.2248830795288086,3.6390624046325684,-2.2952523231506348,2.384634494781494,-1.8072795867919922,6.630307197570801,9.77113151550293,-0.4052467942237854,7.510483264923096,-4.768611431121826,0.5337234735488892,-10.966225624084473,-0.9390805959701538,-5.2402496337890625,-3.2231438159942627,-8.329740524291992,-7.901569366455078,-2.7630069255828857,-4.577075004577637,-10.90461254119873,8.135587692260742,8.624478340148926,6.178228855133057,0.8431298136711121,-0.3141895532608032,-3.5514402389526367,-3.739035129547119,-1.1682779788970947,-2.3402395248413086,5.051521301269531,2.0692474842071533,-5.0755510330200195,-4.5279541015625,0.02053394913673401,1.348279356956482,-6.140689373016357,-0.7088857889175415,11.052121126228268,-0.3634259259259258,11.052121126228268,0.14171154572940314,166.176,156.09599999999998,166.06299418,64.0,0.0,2.753742758109602,263.6070662599115,8.974691494688164,6.780218034372736,6.780218034372736,5.736382105218448,3.6990042090411217,3.6990042090411217,2.2673442047994588,2.2673442047994588,1.378438887733575,1.378438887733575,0.8119405789931831,0.8119405789931831,-1.5099999999999998,8.585328884652048,3.7588733548338538,1.985036469518851,70.59553054443343,9.843390348640755,5.749511833283905,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,31.18920547353706,0.0,12.170333456209914,14.637927532712576,5.969305287951849,0.0,0.0,0.0,6.923737199690624,6.606881964512918,29.828919765543436,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,17.682714647305474,4.736862953800049,0.0,17.28172587545944,24.26546827384644,0.0,0.0,0.0,46.53,0.0,4.794537184071822,0.0,11.718817121235755,12.170333456209914,0.0,24.26546827384644,6.923737199690624,0.0,0.0,9.843390348640755,4.747220332577475,0.0,11.052121126228268,8.916233386873268,0.45337962962962997,-0.22171438019652268,5.943611111111112,0.0,2.10914879377677,0.0,0.2222222222222222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subgallate,O[Bi]1OC2=CC(=CC(O)=C2O1)C(O)=O,394.0910000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-8.227371215820312,-1.7090669870376587,-4.451669216156006,-5.064219951629639,1.2111186981201172,8.524405479431152,10.981094360351562,-7.603318691253662,-2.5654423236846924,1.1153593063354492,7.492602825164795,3.898733615875244,-15.06254768371582,13.089584350585938,0.563955545425415,-6.2782793045043945,1.5875531435012817,3.0079264640808105,4.649053573608398,8.76444149017334,1.8725271224975586,7.800215721130371,-2.8679933547973633,5.517660140991211,-3.0254881381988525,1.5571990013122559,-3.4962987899780273,-1.1585136651992798,-3.355224609375,-2.2501027584075928,1.389355182647705,-6.818874359130859,6.2904462814331055,-4.09984827041626,2.963275194168091,-4.849675178527832,-0.41361430287361145,-4.242640972137451,-2.322657823562622,-5.583192825317383,3.1273372173309326,5.423327445983887,7.17857551574707,-5.373205184936523,-10.765596389770508,1.1214652061462402,12.341809272766113,-3.1975831985473633,0.859398365020752,-7.002641677856445,-1.1357154846191406,2.1113271713256836,6.28377103805542,9.476672172546387,-0.7032129764556885,3.10158371925354,-4.374966621398926,13.114378929138184,-3.7641525268554688,-3.2548251152038574,-3.7699053287506104,2.5662355422973633,-5.381824493408203,6.103494644165039,9.248034477233887,-4.014891624450684,-1.2305561304092407,0.23863768577575684,3.2760329246520996,7.6798858642578125,0.4454156160354614,7.768794059753418,-9.668695449829102,5.637180328369141,-8.395530700683594,-3.4230432510375977,-2.1119565963745117,0.9810401797294617,-8.382275581359863,-12.977277755737305,4.008574485778809,0.22341805696487427,-17.036113739013672,12.816291809082031,9.88626480102539,8.30289077758789,2.6574223041534424,9.13070011138916,-4.914737701416016,-6.380515098571777,-0.639995276927948,-0.4221220910549164,6.766417980194092,5.281892776489258,-2.8814542293548584,-11.785134315490723,0.5485771298408508,10.20835018157959,-11.598532676696777,2.277486801147461,10.581180555555555,-3.362568027210884,10.581180555555555,0.037294238683127645,394.0910000000001,389.0510000000002,393.9890115799999,74.0,0.0,2.508888396503694,403.41164770408193,10.292528739883947,6.668299791770673,10.145369570340433,6.575387400469407,3.529434941245115,7.9234434045728745,2.548193927924408,5.816859718438801,1.6280198346230903,4.316762096173181,1.0514092097471597,3.6981514829715953,-1.066883116883117,9.486683918059363,3.2551730390298617,1.4871057440112594,87.85215447734012,0.0,0.0,0.0,0.0,0.0,87.80261996230595,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.816788655069367,29.041110178764647,0.0,0.0,0.0,0.0,0.0,17.696185628620217,0.0,17.248535499851716,5.626354826850316,0.0,17.248535499851716,0.0,42.43700682291187,0.0,0.0,10.357988675768818,12.13273413692322,0.0,0.0,0.0,96.22,29.041110178764647,9.901064578912528,0.0,22.81198699154871,0.0,6.06636706846161,6.06636706846161,0.0,0.0,0.0,13.915724076156836,18.86374102418745,-3.362568027210884,10.581180555555555,17.985063303099018,-0.10726851851851826,-1.3685742630385482,2.2602777777777776,0.0,0.0,0.0,0.0,14.0,3.0,6.0,0.0,1.0,1.0,1.0,0.0,1.0,5.0,3.0,7.0,1.0,0.0,0.0,0.0,2.0,-0.16119999999999995,44.294900000000005,-2.476348 +2262,DB13910,Valproate bismuth,[Bi+3].CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O,638.5980000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-2.6031241416931152,-3.439183473587036,-11.659160614013672,19.05095100402832,36.18415069580078,15.399904251098633,1.7031986713409424,-17.44635772705078,-19.637920379638672,9.340197563171387,-1.9602680206298828,-19.108739852905273,-15.455660820007324,21.495262145996094,-15.708505630493164,2.507305860519409,18.864370346069336,12.742179870605469,5.096536159515381,45.88123321533203,13.326652526855469,3.34427547454834,-2.5187947750091553,8.787750244140625,-9.144211769104004,-1.4880146980285645,-34.26858139038086,-1.4703923463821411,-28.65113067626953,-9.395598411560059,-5.670675754547119,-10.497896194458008,7.639719009399414,-1.025209665298462,9.053461074829102,-7.998856067657471,2.8060081005096436,-23.661897659301758,-4.2683587074279785,-8.613144874572754,-1.7136039733886719,37.36845397949219,11.81004810333252,-18.66354751586914,-40.463680267333984,-0.8677434325218201,27.074392318725586,28.1397705078125,-0.47774162888526917,-8.283772468566895,3.164771318435669,-24.545438766479492,6.697208404541016,2.4593701362609863,41.45803451538086,-17.80796241760254,-11.0792875289917,40.47236251831055,-25.65903663635254,2.583794593811035,8.731351852416992,24.26380729675293,-3.073697805404663,-16.10867691040039,37.317440032958984,-2.0036041736602783,5.4560227394104,-12.891826629638672,1.1622833013534546,29.547666549682617,11.872176170349121,2.7372000217437744,5.2105393409729,28.795513153076172,-1.8226091861724854,2.475874185562134,-6.402144908905029,-2.8541369438171387,-4.040851593017578,-22.723037719726562,6.060828685760498,-10.168810844421387,-40.73434066772461,21.597740173339844,16.145221710205078,25.70513343811035,23.578838348388672,35.299503326416016,-16.532039642333984,-18.137243270874023,3.198214292526245,-1.916221261024475,17.484573364257812,1.4891588687896729,5.593996524810791,-13.965024948120117,7.999486923217773,27.771169662475586,-10.738229751586914,18.536579132080078,10.368240740740742,-0.8854629629629625,10.368240740740742,0.0,638.5980000000002,593.2380000000004,638.3020128599999,182.0,2.0,-1.735714266382653e-07,348.47904614348874,23.949382989376325,20.614035520090585,24.09110529866034,14.156232045040223,11.782900705078493,11.782900705078493,7.779927863931455,7.779927863931455,4.8228210827449045,4.8228210827449045,3.2308897582547957,3.2308897582547957,-0.7068831168831171,37.60027189942975,27.32725459553547,25.42966773279124,209.2601071133202,29.703193736737582,0.0,0.0,0.0,0.0,26.203413830952645,0.0,0.0,0.0,0.0,80.0673529356998,56.27864787604024,17.90791586385555,0.0,29.703193736737582,44.11132969480819,0.0,0.0,17.75371813848418,118.59228267325587,0.0,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,44.11132969480819,14.383611552215466,17.75371813848418,118.59228267325587,0.0,0.0,0.0,0.0,120.38999999999999,17.90791586385555,29.703193736737582,0.0,43.95713196943682,0.0,77.04985947511214,0.0,0.0,41.54242319814374,0.0,0.0,0.0,0.0,31.104722222222225,31.104722222222225,0.0,-3.295277777777776,0.0,10.135833333333332,11.950000000000001,0.0,0.875,31.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,7.0,15.0,0.0,0.0,0.0,0.0,2.4773000000000005,120.6930000000001,-3.2018518 +2263,DB13911,Phloxine B,[Na+].[Na+].[O-]C(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C1C=C(Br)C([O-])=C2Br,829.639,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-15.544827461242676,2.9898970127105713,-24.36139678955078,-8.468109130859375,-25.514772415161133,17.5224609375,4.716581344604492,-15.46230697631836,-26.92169189453125,-0.07188151031732559,48.31584167480469,20.768573760986328,-57.869319915771484,39.104427337646484,6.332447052001953,-6.609053134918213,4.321631908416748,11.281625747680664,-10.562847137451172,35.00524139404297,-10.638473510742188,33.605342864990234,-0.8181436657905579,5.446900844573975,-12.567731857299805,7.059798717498779,3.7387101650238037,-12.857748031616211,-22.138612747192383,-20.582866668701172,-20.732324600219727,-14.735640525817871,14.558157920837402,23.29888153076172,7.306400299072266,-14.708466529846191,-24.790918350219727,-22.74146842956543,-1.8684459924697876,5.266279697418213,12.998669624328613,6.967759132385254,-3.7715468406677246,-21.25555992126465,-10.599809646606445,12.853018760681152,15.743317604064941,0.8642449378967285,-17.308914184570312,-45.73535919189453,-9.341239929199219,4.552182674407959,27.537172317504883,26.589609146118164,13.810354232788086,-10.509129524230957,-1.5957956314086914,48.34410095214844,-12.175928115844727,8.922775268554688,-12.194384574890137,-5.815243721008301,-21.600135803222656,-3.7473433017730713,36.62045669555664,-36.85467529296875,0.5836410522460938,-19.817670822143555,17.094186782836914,32.21057891845703,-35.95365524291992,13.02853012084961,4.750771999359131,11.541258811950684,-18.089008331298828,18.791122436523438,8.97158145904541,-4.3365254402160645,-14.518516540527344,-22.102527618408203,-5.078014373779297,-24.656604766845703,-63.20048522949219,6.87445068359375,40.03861999511719,18.136228561401367,13.82764720916748,25.094120025634766,22.952341079711914,10.48458194732666,-1.4777603149414062,1.8954341411590576,24.305620193481445,0.7634761333465576,-7.475556373596191,-19.084712982177734,14.617268562316895,30.586936950683594,-18.763643264770508,8.64731502532959,12.542819350142958,-1.6715636285378352,12.542819350142958,0.0,829.639,827.623,823.5185208440001,170.0,0.0,2.1599988145506686e-06,1578.9532455938663,24.51362518897291,17.219657774772383,30.587359715305023,15.377692973058693,8.39130330180775,13.075154272074068,6.526810216256498,11.333338445757146,4.7266355130115665,9.147245285072131,3.3135662169345035,6.7404861914815655,1.4800000000000013,32.69059969087747,12.333984478657689,5.442838934923138,294.797606161897,19.42474291080658,10.055739657474657,5.760247418874442,5.428790391900541,0.0,59.11457206521587,4.794537184071822,0.0,0.0,0.0,68.08321529216332,59.92256583077127,32.11274969708519,35.00527757458198,78.53931497602247,127.06208479678632,0.0,0.0,0.0,0.0,0.0,65.90092452288755,0.0,28.200113727249335,74.75641724679782,0.0,5.749511833283905,110.12353515272744,5.969305287951849,0.0,0.0,10.357988675768818,39.23530032137805,20.090533254965305,33.41984625007247,0.0,93.4,22.71105900483329,19.802129157825057,0.0,130.51582963358325,0.0,0.0,12.13273413692322,0.0,0.0,63.719775591797394,50.82091049798341,6.271483441113073,37.94552938886332,24.70621601282037,23.89133141237526,-0.6429646776406,-2.0871139700736263,2.8599628369866466,0.0,0.0,0.0,0.0,35.0,0.0,5.0,1.0,1.0,2.0,2.0,0.0,2.0,5.0,0.0,15.0,2.0,0.0,0.0,0.0,4.0,1.6735000000000007,139.15849999999998,-2.2632499 +2264,DB13925,Dotatate gallium Ga-68,[Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O,1502.347,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-39.490997314453125,-27.388246536254883,-98.17206573486328,-86.48267364501953,33.23060607910156,93.5769271850586,65.09963989257812,-17.464801788330078,-18.611330032348633,-20.528980255126953,-26.881181716918945,49.5537109375,-100.65037536621094,157.28076171875,-42.000160217285156,-50.02666473388672,11.934496879577637,-21.42760467529297,93.38146209716797,98.78650665283203,50.633155822753906,72.79774475097656,55.578887939453125,87.2198486328125,-39.11113739013672,24.242656707763672,-80.30255889892578,-54.79057693481445,-123.09187316894531,1.2943731546401978,-72.2170181274414,-94.93849182128906,76.60682678222656,-59.09165954589844,-29.38284683227539,-7.861569404602051,-43.0956916809082,-93.81351470947266,-23.790485382080078,-195.5454559326172,-17.984825134277344,110.40933227539062,33.5804557800293,-23.295696258544922,-53.83881759643555,45.08057403564453,210.77737426757812,109.69835662841797,-16.607410430908203,-121.39020538330078,-72.5230712890625,-14.82117748260498,70.1027603149414,71.33738708496094,106.11003112792969,-45.15229415893555,-29.896953582763672,206.6973114013672,-187.9307098388672,-31.776039123535156,-32.29957962036133,-109.60455322265625,-65.17251586914062,-4.1788177490234375,48.923458099365234,48.20793151855469,-23.5163631439209,-34.209014892578125,115.78670501708984,232.0775909423828,-90.38894653320312,30.65738296508789,-53.615299224853516,18.890947341918945,-82.17183685302734,-2.838294267654419,-49.427452087402344,-9.704828262329102,30.192312240600586,-36.56303405761719,-29.218639373779297,-96.42761993408203,-187.2421112060547,133.59780883789062,180.5426788330078,72.9156723022461,-12.594441413879395,111.47628021240234,-77.15320587158203,-92.4155044555664,-4.172047138214111,-14.213643074035645,114.352294921875,92.93313598632812,1.6260377168655396,-140.46173095703125,-6.242639064788818,46.35761260986328,-111.26764678955078,40.866943359375,15.276872907617799,-1.9149124626573666,15.276872907617799,0.0,1502.347,1414.6509999999994,1500.4969071639994,546.0,0.0,1.837478782261375e-05,3419.843247905986,73.00212054864913,55.87827910573303,59.933921998398844,47.65212524782565,32.47375615344255,34.96179002515513,24.415958758232566,26.968243508063352,16.53806025075126,18.960055691988224,11.0796766398957,13.407555203540113,-8.303636363636363,83.35787594708307,42.19807821495813,28.21637901940987,602.9490239692238,103.38125814626045,48.042397637319624,6.041840829147961,47.257437834812045,0.0,25.759718299410295,57.95593639597649,4.794537184071822,0.0,0.0,82.25146663738957,74.54415135454768,119.86026105100406,36.660605045264724,93.28013797274683,123.41579288293242,0.0,67.11792627639979,5.733667477162185,112.9150635456176,96.58754049035706,101.74996993670501,0.0,5.749511833283905,63.58755849373496,0.0,5.749511833283905,21.587795952773448,293.0649989208273,76.79691107763989,0.0,49.800293743250265,85.0596154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cypionate,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,412.6140000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-12.261428833007812,6.25878381729126,-15.271716117858887,2.8379952907562256,10.67554759979248,20.94063949584961,11.13194751739502,-5.595151901245117,-12.27177619934082,27.162763595581055,22.854461669921875,16.7138729095459,-23.759641647338867,31.897499084472656,-26.71817398071289,-11.025361061096191,28.542436599731445,14.01172924041748,39.86784744262695,17.40919303894043,12.098349571228027,24.921157836914062,-11.992140769958496,4.950912952423096,6.658674240112305,3.0625011920928955,-13.457448959350586,-1.356750726699829,-25.409027099609375,-24.10209083557129,-18.56198501586914,-22.63164520263672,6.266542434692383,-24.907455444335938,28.781118392944336,6.932634353637695,-25.857677459716797,-13.06381607055664,1.2500156164169312,-21.567276000976562,3.9112441539764404,21.44546890258789,16.488149642944336,-18.241289138793945,-16.912540435791016,19.533119201660156,25.463926315307617,22.19496726989746,-6.839754581451416,-19.66020965576172,-5.2898149490356445,19.416574478149414,1.542368769645691,15.506611824035645,39.30594253540039,6.950109958648682,-3.1363401412963867,37.03424072265625,-4.774850368499756,-12.572957038879395,-9.96426010131836,8.081584930419922,-22.972246170043945,9.306403160095215,36.50194549560547,-18.691308975219727,4.549800395965576,-6.098209381103516,2.5962915420532227,25.639951705932617,-6.702709197998047,0.1132933497428894,-2.2166614532470703,21.342931747436523,-16.92672348022461,-4.613372802734375,-5.040159702301025,-19.052762985229492,-4.526379108428955,-0.1835561990737915,-6.678212642669678,-16.019081115722656,-33.69271469116211,-11.348048210144043,34.97701644897461,41.078609466552734,-10.070960998535156,21.284175872802734,-13.195188522338867,-11.040777206420898,9.550617218017578,-8.018017768859863,9.528764724731445,11.387885093688965,-14.213839530944824,-22.84661102294922,35.02848815917969,16.60163688659668,-32.21696090698242,14.561348915100098,12.663220311885086,0.05788605179726214,12.663220311885086,0.05788605179726214,412.6140000000003,372.29400000000015,412.29774513999996,166.0,0.0,1.2540356583199634,732.3902102956508,20.932510652501765,19.088341423141006,19.088341423141006,14.398650591105802,12.833622021945452,12.833622021945452,11.758374790244039,11.758374790244039,10.380192571079068,10.380192571079068,8.543465651566168,8.543465651566168,-1.12,20.764386784354812,7.781388394446422,3.389542474524683,181.9455766319054,4.736862953800049,6.103966387748303,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,45.10386542115455,86.5292077442843,18.2566337152488,0.0,14.325937321943691,11.75255023431679,0.0,0.0,34.501605123439134,109.84294350809371,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,17.856516622065094,14.325937321943691,34.501605123439134,103.73897712034541,11.64912463690315,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,22.90325261449371,24.039878661613738,43.939920206952834,56.93967751347735,0.0,6.076020106833881,13.847474399381248,4.736862953800049,6.174225677721349,0.0,24.675088076959277,0.0,1.830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+2268,DB13944,Testosterone enanthate,[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,400.60300000000024,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-20.93910026550293,4.094688415527344,3.637845277786255,-8.549895286560059,10.616811752319336,5.981654167175293,24.499191284179688,-1.825433611869812,-23.4237003326416,24.292463302612305,21.931053161621094,14.203843116760254,-3.794416904449463,33.1502571105957,-21.105497360229492,-16.493833541870117,28.623245239257812,11.311620712280273,32.09426498413086,33.43134307861328,14.91242504119873,13.736318588256836,0.2903246283531189,7.186092376708984,5.0921950340271,12.464659690856934,-16.860076904296875,1.3419078588485718,-42.107845306396484,-21.062755584716797,-29.239362716674805,-9.108538627624512,-1.2779004573822021,-4.224408149719238,16.193784713745117,-0.17152641713619232,-39.609561920166016,-20.55487823486328,-6.8454437255859375,-25.533531188964844,10.606461524963379,25.826751708984375,18.549880981445312,-31.69243621826172,-25.22321891784668,15.960329055786133,20.658327102661133,38.197025299072266,-19.940793991088867,-10.597694396972656,4.903590679168701,5.3497700691223145,-2.5862362384796143,8.293044090270996,30.53696632385254,5.54374885559082,-12.69810676574707,39.72027587890625,-4.437793254852295,12.557276725769043,18.686107635498047,-5.004988193511963,-12.864965438842773,19.327112197875977,36.10355758666992,-23.356006622314453,3.0783987045288086,-8.81945514678955,2.5158753395080566,32.036685943603516,-19.84369659423828,5.938253879547119,-4.711350440979004,27.316083908081055,-24.976966857910156,-3.7631752490997314,-10.046112060546875,-19.99637222290039,2.3819174766540527,-3.1245603561401367,3.458927631378174,-20.716337203979492,-34.149471282958984,-8.35018539428711,33.64468002319336,36.812416076660156,-15.803053855895996,43.874961853027344,-26.095706939697266,-6.959113597869873,11.161635398864746,-10.107110977172852,21.37318992614746,13.251721382141113,-25.364526748657227,-5.844930171966553,30.351369857788086,27.142433166503906,-23.316797256469727,32.5550422668457,12.469655969481458,0.02937036774586388,12.469655969481458,0.02937036774586388,400.60300000000024,360.28300000000013,400.29774513999996,162.0,0.0,1.4286935144629014,679.4409241196659,20.648053602125593,18.803884372764838,18.803884372764838,13.881012500900761,12.315983931740409,12.315983931740409,10.879877373268435,10.879877373268435,9.383191927816117,9.383191927816117,7.618566533053863,7.618566533053863,-1.12,21.12499986576821,8.191861524304299,3.7199532977724865,176.58646567103798,4.736862953800049,6.103966387748303,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,45.606780997919174,80.61130169812293,18.2566337152488,0.0,14.325937321943691,11.75255023431679,0.0,0.0,28.58369907727774,110.34585908485832,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,17.85651662206509,14.325937321943691,28.58369907727774,104.24189269711002,11.64912463690315,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,22.903252614493713,24.039878661613734,44.442835783717456,44.09803426762533,0.0,6.076020106833881,20.771211599071872,4.736862953800049,6.094624628968516,0.0,24.4556995757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+2269,DB13946,Testosterone undecanoate,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,456.7110000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-25.10975456237793,10.06058120727539,-19.52459144592285,16.91168785095215,15.102765083312988,17.816030502319336,0.4908939003944397,-8.169195175170898,-11.005664825439453,16.467761993408203,24.569337844848633,30.7026424407959,-15.331640243530273,33.31289291381836,-18.522090911865234,-7.521152973175049,23.568153381347656,14.695887565612793,25.638118743896484,18.076030731201172,-2.168987512588501,19.483396530151367,-14.514710426330566,-7.578505039215088,-4.5037312507629395,2.4922406673431396,-0.8979318141937256,-1.467117428779602,-25.74692726135254,-18.4989070892334,-24.249269485473633,-2.0851049423217773,7.767827033996582,-19.53571891784668,28.002681732177734,-4.3235182762146,-14.819624900817871,-25.844459533691406,-14.405659675598145,-23.27362632751465,2.9037721157073975,21.549592971801758,8.09298324584961,-34.290374755859375,-19.51373291015625,8.704710960388184,32.53145980834961,28.808076858520508,-14.722875595092773,-4.57035493850708,6.7604451179504395,3.4426910877227783,7.543409824371338,11.081714630126953,26.63936996459961,1.632325530052185,17.250558853149414,46.31666946411133,-5.212048530578613,-6.825402736663818,2.649214267730713,-7.980262756347656,-16.478105545043945,12.21578311920166,23.081636428833008,-14.742975234985352,-5.893705368041992,-11.328682899475098,9.919512748718262,30.47124671936035,-5.000372409820557,-2.320688486099243,-0.8315223455429077,13.299955368041992,-31.55887794494629,-4.77176570892334,-3.997335433959961,-11.748274803161621,14.0834321975708,-9.096869468688965,1.7934868335723877,-20.26366424560547,-13.218860626220703,-0.5327565670013428,29.123703002929688,32.81844711303711,9.573716163635254,30.46714973449707,1.523975133895874,2.657651424407959,22.654539108276367,-21.808584213256836,3.7816107273101807,0.7895755171775818,-9.262393951416016,-15.454597473144531,36.93534851074219,19.402061462402344,-6.0471320152282715,14.976649284362793,12.680546471726126,0.043148074943935466,12.680546471726126,0.043148074943935466,456.7110000000004,408.3270000000002,456.36034539599996,186.0,0.0,1.270831473730543,738.8237430563822,23.476480726871785,21.63231149751103,21.63231149751103,15.881012500900761,14.315983931740409,14.315983931740409,12.294090935641526,12.294090935641526,10.383191927816114,10.383191927816114,8.325673314240408,8.325673314240408,-1.12,24.987335241141313,10.649869170523317,5.12653883586668,202.04623412862443,4.736862953800049,6.103966387748303,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,71.29006748962321,80.61130169812293,18.2566337152488,0.0,14.325937321943691,11.75255023431679,0.0,0.0,28.58369907727774,136.02914557656237,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,17.85651662206509,14.325937321943691,28.58369907727774,129.92517918881407,11.64912463690315,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,22.903252614493713,24.039878661613734,44.442835783717456,69.78132075932938,0.0,6.076020106833881,20.771211599071872,4.736862953800049,6.174074079279707,0.0,24.719920978737946,0.0,1.81637498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+2270,DB13947,Testosterone enantate benzilic acid hydrazone,[H]N(N=C1CC[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CCCCCC)[C@@]4(C)CC[C@]23[H])=C1)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,624.8660000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-50.87541198730469,-2.4358022212982178,-21.309494018554688,-43.84245300292969,42.705440521240234,20.67156982421875,30.74881935119629,-37.922637939453125,-34.98859405517578,15.731399536132812,20.13530158996582,5.851996421813965,-47.3817138671875,54.581199645996094,-34.670169830322266,-30.439912796020508,22.690277099609375,-17.301361083984375,36.3182487487793,53.06222915649414,28.52086067199707,52.05282974243164,13.769363403320312,22.892492294311523,-15.448844909667969,25.70454216003418,-49.554344177246094,-14.374814987182617,-52.599517822265625,-18.322830200195312,-34.85528564453125,-23.754459381103516,28.41510581970215,3.1091318130493164,3.6511409282684326,-7.882594108581543,-47.87286376953125,-26.367433547973633,-31.681501388549805,-35.70015335083008,35.869163513183594,43.828216552734375,33.2282829284668,-32.825965881347656,-41.473384857177734,15.766633033752441,60.78685760498047,51.95317840576172,-13.299013137817383,-53.39373779296875,-6.043132781982422,11.318227767944336,32.709068298339844,18.44215202331543,39.792850494384766,-21.720855712890625,-17.73365020751953,87.43577575683594,-50.95917510986328,0.5686555504798889,-1.6776630878448486,1.2934513092041016,-38.867305755615234,30.232357025146484,46.87919616699219,-32.28185272216797,-1.3376814126968384,-3.2692322731018066,22.52613067626953,62.96996307373047,-29.09364128112793,17.26656150817871,-38.52192306518555,23.52305793762207,-57.511878967285156,3.6382627487182617,-26.96283531188965,-52.9222297668457,-12.134532928466797,-31.310970306396484,6.649093151092529,-49.20538330078125,-66.73941802978516,27.429399490356445,58.389610290527344,76.09107208251953,-23.347002029418945,64.62615966796875,-45.135894775390625,-21.891265869140625,13.844866752624512,6.430546283721924,51.69697570800781,30.069515228271484,-21.198816299438477,-31.693017959594727,22.353103637695312,41.827125549316406,-39.36956787109375,16.45124626159668,13.629598155004663,-1.8489750566981784,13.629598155004663,0.0028626853133086883,624.8660000000004,572.4500000000003,624.3927081439999,246.0,0.0,1.1367841804670118,1412.6031105121199,32.36538578393303,27.971814255661016,27.971814255661016,22.19652764746837,17.808171530036258,17.808171530036258,14.900093950831025,14.900093950831025,12.411345634834092,12.411345634834092,9.709445970756935,9.709445970756935,-3.249999999999999,32.68152599983553,13.466908060071143,5.981714327188271,274.64009275385837,9.843390348640755,6.103966387748303,5.601050810983688,0.0,5.907179729351506,5.969305287951849,9.589074368143644,5.425791397110385,5.101407525739723,0.0,106.2704516825353,98.15902630444293,11.83581209232279,5.711685002770702,19.432464716784395,17.588170020074056,0.0,5.425791397110385,33.685106603017466,115.94690989584201,0.0,83.43969830491326,0.0,0.0,5.425791397110385,0.0,0.0,0.0,28.798663802663064,19.926988132927377,28.583699077277743,115.36879568050401,77.41420284725898,0.0,0.0,0.0,87.99000000000001,11.508230540335195,14.69560176298435,0.0,22.903252614493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+2271,DB13949,Ferric 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+2272,DB13952,Estradiol 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+2273,DB13953,Estradiol 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+2274,DB13954,Estradiol cypionate,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1,396.5710000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-41.595130920410156,12.03873062133789,-22.787593841552734,-0.7829635143280029,26.905628204345703,16.73464012145996,4.698176383972168,-19.20308494567871,-20.655885696411133,22.506580352783203,11.402691841125488,31.226200103759766,-41.89607238769531,41.4738655090332,-22.459938049316406,-5.216939926147461,11.573145866394043,-0.2550896406173706,41.18937301635742,36.78477096557617,-5.357075214385986,26.128660202026367,-2.6852211952209473,6.296871662139893,-25.889869689941406,3.7673184871673584,-30.318483352661133,-6.9995551109313965,-45.48685073852539,-6.717330455780029,-27.21746253967285,-9.535405158996582,10.245940208435059,-8.745610237121582,16.873882293701172,-1.5427708625793457,-16.049774169921875,-22.24818229675293,-21.85314178466797,-41.897239685058594,26.08553123474121,35.93918228149414,18.91493034362793,-33.49810028076172,-27.189674377441406,-2.587782621383667,37.842811584472656,27.5347957611084,-5.467792987823486,-24.261945724487305,9.091950416564941,5.560803413391113,20.98149871826172,14.273728370666504,20.30752182006836,-13.55553913116455,-11.163962364196777,60.34282684326172,-28.378582000732422,-21.875028610229492,-4.566380023956299,9.587838172912598,-24.833406448364258,17.000659942626953,32.45155334472656,-14.278087615966797,-3.6315717697143555,8.279118537902832,23.58810043334961,34.39713668823242,-10.137041091918945,7.4260993003845215,-5.433377742767334,29.148366928100586,-48.456233978271484,4.2483110427856445,-16.277835845947266,-32.0691032409668,-3.231248378753662,-26.979135513305664,20.737506866455078,-32.516883850097656,-37.736656188964844,11.462179183959961,39.03031539916992,58.997886657714844,-16.911775588989258,36.472694396972656,-7.581174850463867,-19.287336349487305,24.44093132019043,-4.196110725402832,16.127532958984375,18.049116134643555,-1.1367552280426025,-31.922697067260742,31.0137882232666,25.689359664916992,-12.682791709899902,19.47222900390625,12.60486120732163,0.05126246640631549,12.60486120732163,0.05126246640631549,396.5710000000003,360.28300000000013,396.26644501199996,158.0,0.0,1.2511552278472002,765.2169862876922,20.00986092169139,17.86779370418326,17.86779370418326,14.042661888453432,12.056681495799912,12.056681495799912,10.588135705511524,10.588135705511524,9.128318873978323,9.128318873978323,7.552891179045477,7.552891179045477,-1.51,19.45330227674893,7.631629710387541,3.4880337000146278,174.77622187505887,9.843390348640755,11.853478221032208,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,38.673390759856275,91.87701266544485,11.83581209232279,0.0,14.637927532712578,5.969305287951849,0.0,0.0,23.16870860788096,95.99546910871246,0.0,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,17.17979907054086,15.95222176079788,23.16870860788096,94.59758408143213,18.19910120538483,0.0,0.0,0.0,46.53,0.0,9.901064578912528,0.0,17.488262145096932,29.924051594694095,31.60119253786543,56.07265434387607,0.0,12.13273413692322,12.990104268152233,4.736862953800049,6.13656389966455,0.0,12.60486120732163,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+2275,DB13955,Estradiol dienanthate,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OC(=O)CCCCCC)=CC=C4[C@H]3CC[C@]12C,496.7320000000005,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-28.275741577148438,0.5850303173065186,-20.15646743774414,-1.4503635168075562,33.6110954284668,33.1776237487793,11.73867130279541,-19.97010612487793,-19.826139450073242,22.776439666748047,15.98558235168457,19.642488479614258,-28.733491897583008,26.6423282623291,-16.754180908203125,-10.657414436340332,29.199417114257812,4.250762939453125,28.5738525390625,35.37344741821289,-6.848950386047363,21.700454711914062,-11.263381004333496,1.28469979763031,-10.931488990783691,2.4100778102874756,-19.759777069091797,-0.8533531427383423,-35.11327362060547,-11.477736473083496,-22.783676147460938,-5.581295490264893,14.305777549743652,-16.356121063232422,20.382978439331055,-7.930421352386475,-14.206459045410156,-25.462989807128906,-15.25485897064209,-18.148357391357422,11.291053771972656,24.842788696289062,18.099912643432617,-25.59053611755371,-28.90253257751465,13.634139060974121,34.65985107421875,37.17705154418945,-19.003173828125,-17.06587028503418,11.541120529174805,4.83960485458374,13.324130058288574,8.202743530273438,32.025691986083984,-12.12658405303955,1.5288537740707397,62.63749313354492,-18.052547454833984,2.9705893993377686,-0.7718971371650696,5.353975296020508,-22.224634170532227,17.119426727294922,24.848661422729492,-17.766929626464844,-1.1480324268341064,-10.702805519104004,15.94571590423584,37.5115852355957,0.7593023777008057,0.3278888463973999,-19.76795196533203,28.560945510864258,-33.85972595214844,0.22522662580013275,-3.369572877883911,-29.14049530029297,3.621335029602051,-14.953351020812988,-4.7860612869262695,-25.826204299926758,-24.429475784301758,-1.4697431325912476,28.465972900390625,51.13471221923828,-0.6968291401863098,44.10702133178711,-8.307461738586426,-8.330414772033691,31.247211456298828,-13.881247520446777,9.999319076538086,4.351315021514893,-8.989736557006836,-18.878068923950195,24.86764144897461,24.445438385009766,-14.238962173461914,10.39805793762207,12.562971375698671,-0.10640727813518014,12.562971375698671,0.015306875182508284,496.7320000000005,448.3480000000003,496.35526001599993,200.0,0.0,1.344796424899263,892.1418467924942,25.545394827624126,22.988153545167595,22.988153545167595,17.456875450826523,14.988469215320508,14.988469215320508,11.971872371508203,11.971872371508203,9.585340667506415,9.585340667506415,7.560030621408362,7.560030621408362,-1.8399999999999999,27.20166545969426,12.605829726372837,6.1665045921738235,218.4525392923224,9.473725907600098,11.853478221032208,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,65.36250840508954,92.37992824220947,18.2566337152488,0.0,19.06280027574374,11.938610575903699,0.0,0.0,17.250802561719567,135.52622999979775,0.0,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,18.042576963652003,20.7467589448697,17.250802561719567,134.12834497251743,18.19910120538483,0.0,0.0,0.0,52.6,0.0,9.589074368143644,0.0,23.457567433048784,36.344873217620105,51.36657298340809,49.651832720950054,0.0,6.06636706846161,32.903945735995094,9.473725907600098,11.8070706279298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+2276,DB13956,Estradiol valerate,[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,356.5060000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-27.150230407714844,-4.252947807312012,-1.6812498569488525,-10.676122665405273,12.031453132629395,15.028120040893555,24.41472053527832,-20.26357650756836,-16.5932559967041,13.722633361816406,18.660400390625,23.428119659423828,-5.348834037780762,28.266845703125,-25.58342933654785,-5.441891193389893,16.140907287597656,-2.7606265544891357,28.823503494262695,23.272890090942383,18.78806495666504,10.316835403442383,3.9529659748077393,5.824997425079346,4.243258476257324,11.57871150970459,-9.662349700927734,-8.885858535766602,-46.933837890625,-12.870023727416992,-19.70018196105957,-6.886015892028809,5.998366355895996,12.362872123718262,2.995774269104004,-6.355687141418457,-35.15087890625,-17.35759162902832,-16.853797912597656,-5.186244964599609,13.468913078308105,19.87600326538086,3.6051723957061768,-18.034093856811523,-27.267587661743164,15.712077140808105,26.091201782226562,32.25397872924805,-6.107142448425293,-15.39881706237793,12.501994132995605,-6.729342460632324,8.170967102050781,10.63305950164795,18.105119705200195,-2.995368480682373,-22.33683967590332,29.40684700012207,-8.404041290283203,26.165433883666992,17.939714431762695,-9.63755989074707,-10.474207878112793,28.010635375976562,27.934160232543945,-19.26282501220703,7.68637752532959,-3.2929556369781494,6.358885765075684,27.066905975341797,-24.48420524597168,10.140091896057129,-9.60268497467041,32.47193908691406,-27.72380828857422,-13.32738208770752,-0.9793027639389038,-17.843067169189453,-3.3419578075408936,-17.9612979888916,8.445962905883789,-7.3310465812683105,-40.14866256713867,-7.185704231262207,23.841140747070312,39.15925979614258,-14.068739891052246,36.14186477661133,-20.316383361816406,-1.0754218101501465,10.750163078308105,-7.051743507385254,27.17629623413086,5.344496726989746,-24.434816360473633,-16.46501922607422,10.235447883605957,18.52423095703125,-21.99111557006836,25.101409912109375,12.207038078069928,0.0049198738137230524,12.207038078069928,0.0049198738137230524,356.5060000000001,324.25000000000006,356.23514488399996,142.0,0.0,1.5129824305223407,682.0305457489966,18.311190308942123,16.169123091433995,16.169123091433995,12.525023798248391,10.539043405594871,10.539043405594871,9.00253150734937,9.00253150734937,7.631318230715379,7.631318230715379,6.252992060533168,6.252992060533168,-1.5099999999999998,17.881557312219492,6.902001637485237,2.9347718760130697,156.68722668539826,9.843390348640755,11.853478221032208,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,26.334663090768867,85.95910661928347,11.83581209232279,0.0,14.637927532712576,5.969305287951849,0.0,0.0,17.250802561719567,83.65674143962504,0.0,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,17.17979907054086,15.95222176079788,17.250802561719567,82.25885641234471,18.19910120538483,0.0,0.0,0.0,46.53,0.0,9.901064578912528,0.0,17.488262145096932,29.92405159469409,32.10410811463005,30.38936785217202,0.0,12.13273413692322,19.913841467842857,4.736862953800049,5.978820135492215,0.0,12.207038078069928,9.80723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+2277,DB13960,Bronopol,OCC(Br)(CO)[N+]([O-])=O,199.988,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.9964691400527954,-2.0241310596466064,-0.6047853231430054,-2.1183722019195557,-3.4728894233703613,-2.7522871494293213,3.2296483516693115,-3.810593605041504,1.5815978050231934,-0.109456866979599,3.2970147132873535,0.931883692741394,-4.824472904205322,2.0470242500305176,-0.5089304447174072,-2.104161262512207,-0.17416231334209442,-1.4384005069732666,1.7497267723083496,-2.7379841804504395,2.1365599632263184,-0.3131970465183258,-1.2419482469558716,1.2654637098312378,2.20110821723938,0.5437694787979126,-0.9518000483512878,-3.0312352180480957,-1.4270256757736206,-1.6806235313415527,-2.738152027130127,-3.4759879112243652,1.326892375946045,0.2047789841890335,1.1288657188415527,-4.089268684387207,2.2333943843841553,-3.5390613079071045,-0.39682793617248535,-1.046995759010315,2.6659412384033203,1.21583890914917,-1.7159178256988525,-1.107285737991333,-1.5009710788726807,0.6446841955184937,-0.36280396580696106,2.1831891536712646,1.9244270324707031,0.4469202160835266,3.0706028938293457,2.8697381019592285,0.6737451553344727,2.6291699409484863,2.1005821228027344,-3.135579824447632,-3.2789225578308105,4.589434623718262,-0.6850236654281616,-1.3828576803207397,1.9583606719970703,0.41428935527801514,-1.2635388374328613,-0.4274703860282898,2.371110439300537,-2.1878130435943604,1.0371464490890503,0.0932396650314331,1.1401386260986328,0.4407145380973816,-4.657449245452881,-1.6875616312026978,-0.7322004437446594,3.63983416557312,0.807555615901947,-0.04700382798910141,0.14614790678024292,6.497910976409912,-0.2671571671962738,0.7190196514129639,2.022475242614746,-0.4002387225627899,-1.0877413749694824,1.402101755142212,1.1549454927444458,2.494304656982422,1.196808934211731,2.186361312866211,-1.1878833770751953,0.1256321370601654,1.2918773889541626,-0.21610480546951294,-0.22067216038703918,3.3258097171783447,-4.399882793426514,-6.218960762023926,1.2669721841812134,1.1186174154281616,0.08352327346801758,2.2631499767303467,9.92201388888889,-1.770833333333333,9.92201388888889,0.7256944444444446,199.988,193.94,198.948019772,54.0,0.0,4.090340515801205,112.38037532843025,7.49156383156272,4.450315402809922,6.036311941924627,4.064696016533707,2.1172997191449268,2.910297988702279,1.4913419845040004,2.9674504996043916,0.8117564606021241,1.6028546299428867,0.16547005383792515,0.16547005383792515,-0.2,8.800000000000002,3.0921810699588486,1.8844584889399605,59.578126089155944,10.213054789681411,13.213763929025836,0.0,0.0,0.0,4.448193276518764,10.114318268765572,0.0,0.0,0.0,0.0,0.0,20.85325494676702,0.0,15.136365838499081,15.929943897949348,0.0,0.0,0.0,4.448193276518764,13.213763929025836,10.114318268765572,0.0,0.0,0.0,0.0,0.0,15.929943897949348,32.798323044043684,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,83.6,22.58526825436227,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,10.213054789681411,-1.770833333333333,2.548611111111111,9.137291666666666,26.536319444444445,0.0,0.0,0.0,0.0,-1.4513888888888893,0.0,1.0,9.0,2.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,6.0,3.0,0.0,0.0,0.0,0.0,-0.6611,32.824,-3.879171 +2278,DB13962,Calcium 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+2279,DB13966,Isopropyl 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6538171,0.0,0.0,0.8,9.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,4.0,4.0,0.0,0.0,0.0,0.0,0.1513999999999998,38.61019999999999,-3.7722673 +2284,DB13977,Potassium carbonate,[K+].[K+].[O-]C([O-])=O,138.20399999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.17151190340518951,-0.05445820093154907,-0.22462037205696106,-0.06575224548578262,-0.10233230888843536,0.12197969853878021,0.10387717932462692,-0.21043658256530762,-0.370617151260376,0.1256237030029297,0.3495803475379944,0.29587322473526,-0.40845102071762085,0.6770333051681519,-0.23534604907035828,-0.1669384241104126,0.08670519292354584,0.0388069823384285,0.31053969264030457,0.44273215532302856,-0.33156198263168335,0.26224738359451294,-0.2681170105934143,0.05294044315814972,-0.2347271740436554,-0.12853850424289703,-0.026189809665083885,-0.016383638605475426,-0.6978162527084351,-0.23950567841529846,-0.18515188992023468,-0.36146509647369385,0.04383489862084389,0.009632909670472145,0.07581932842731476,-0.1264142394065857,-0.21879442036151886,-0.2890903949737549,-0.019623789936304092,-0.49126648902893066,0.3197373151779175,0.29084891080856323,-0.12529999017715454,-0.23027661442756653,-0.4847668409347534,0.21733523905277252,0.3365996181964874,0.270283579826355,0.1386081427335739,0.006404769141227007,-0.23456691205501556,-0.21682557463645935,0.2287880778312683,0.4015112519264221,0.44356241822242737,-0.24188250303268433,-0.24217745661735535,0.8039129972457886,-0.2300063520669937,0.20358535647392273,0.08408171683549881,-0.22137096524238586,0.09623831510543823,-0.0984979197382927,0.5129919052124023,-0.3551326394081116,0.0815415307879448,-0.16730225086212158,0.23871538043022156,0.5583791732788086,-0.4273741841316223,0.12447129189968109,0.07958930730819702,0.36512625217437744,-0.21561986207962036,-0.26359134912490845,0.07385378330945969,0.22726473212242126,-0.08886155486106873,0.04150449484586716,0.036052852869033813,-0.22796231508255005,-0.7170705795288086,0.22169698774814606,0.7763716578483582,0.36663398146629333,0.13943266868591309,0.5536836981773376,-0.2644813060760498,-0.18093213438987732,-0.05327605456113815,-0.17815199494361877,0.32818514108657837,0.18937009572982788,0.053846895694732666,-0.8308031558990479,0.28739219903945923,0.3779946565628052,-0.31875309348106384,0.5230640172958374,8.333333333333334,-2.333333333333333,8.333333333333334,0.0,138.20399999999998,138.20399999999998,137.91215722,24.0,0.0,-4.4999999250000016e-08,31.77443751081734,3.5773502691896257,3.7247448713915894,9.97095612262691,1.7320508075688772,0.6123724356957946,0.6123724356957946,0.25000000000000006,0.25000000000000006,0.0,0.0,0.0,0.0,2.542727272727272,15.819994633382846,10.509910562266311,31.088965779202066,120.33437002299053,15.007591973753232,0.0,0.0,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,0.0,6.155365629538759,0.0,0.0,117.77666178632651,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,112.98212460225469,4.794537184071822,0.0,0.0,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.19,6.155365629538759,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753232,0.0,0.0,8.333333333333334,16.666666666666668,0.0,0.0,0.0,-2.333333333333333,0.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-8.439,5.396,-2.6881528 +2285,DB13982,Lutetium Lu-177,[177Lu],176.9437581,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.00365388672798872,0.003080642083659768,-0.0022925566881895065,-0.000810404249932617,0.003938628360629082,-0.000743923126719892,0.004414467141032219,0.0013542058877646923,0.0029737576842308044,0.0025790000800043344,-0.0026586302556097507,-0.0018985496135428548,-0.0037984210066497326,-0.0033348710276186466,0.0019627392757683992,0.0042457557283341885,0.0005497979000210762,-0.002703550271689892,-0.0034853145480155945,0.0007155606290325522,0.0011212278623133898,0.00409714225679636,-0.002460518851876259,0.0013563138199970126,0.002557131228968501,0.0035382616333663464,-0.0021150705870240927,-0.0014457663055509329,0.0027047765906900167,-0.00047745031770318747,0.0008952023927122355,0.00024631715496070683,0.00472310371696949,-0.0023305416107177734,0.0038094650954008102,0.0022408056538552046,-0.00015721873205620795,-0.0014084884896874428,0.003254809882491827,0.0031975717283785343,-0.004891099873930216,-0.004658464342355728,0.0003898450522683561,0.002257739193737507,-0.0026360685005784035,-0.00048449792666360736,0.0048600975424051285,-0.0028255304787307978,-0.0018808977911248803,-0.0016879301983863115,-0.0021669233683496714,0.00233638403005898,0.0015880499267950654,-0.001182624022476375,-0.002743647899478674,-0.002707913750782609,0.001032584230415523,0.0035288904327899218,0.002424108562991023,-0.003915083594620228,-0.0022082552313804626,-0.003187397262081504,-0.0020435871556401253,-0.002164277946576476,-0.0043386733159422874,-0.0017852061428129673,0.0014989107148721814,-0.0022587915882468224,0.003519645892083645,0.0030810378957539797,0.0035964639391750097,-0.0001837812887970358,0.0004707440093625337,0.00011540333071025088,-0.0016906836535781622,0.004533859901130199,-0.003700789762660861,0.0008337595500051975,-0.004357003606855869,-0.0013376945862546563,-0.0006140470504760742,-0.0006710056914016604,-0.00291390810161829,-0.004389719571918249,0.003761050058528781,0.003602634882554412,0.0030931492801755667,-0.00268122972920537,0.0036989212967455387,0.0009583954815752804,0.0007083840318955481,-0.004663965664803982,-0.002583265071734786,-0.0025935503654181957,0.0009205876267515123,-0.0038956874050199986,0.0018255682662129402,-0.003092715749517083,-0.004130455199629068,0.003440453903749585,0.0,0.0,0.0,0.0,176.9437581,176.9437581,176.9437581,15.0,0.0,0.0,0.0,0.0,0.2581988897471611,1.9148542155126762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.2337662337662336,2.233766233766233,0.0442925495557074,0.4758714969241287,36.672502195737444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.87495194327796,0.0,36.87495194327796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.87495194327796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.87495194327796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-3.2138815 +2286,DB13985,Lutetium Lu 177 dotatate,[177Lu+3].[H][C@](C)(O)[C@]([H])(N=C(O)[C@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(CC2=CC=CC=C2)N=C([O-])CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC([O-])=O)CC2)C(O)=N[C@@]([H])(CC2=CC=C([O-])C=C2)C(O)=N[C@]([H])(CC2=CNC3=CC=CC=C23)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C(O)=N1)[C@@]([H])(C)O)C(O)=O,1609.5677581,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-30.661941528320312,-1.0205235481262207,-116.33377838134766,-52.768917083740234,40.72069549560547,119.927734375,47.52474594116211,-39.17009353637695,-67.55642700195312,-6.392244338989258,8.737302780151367,41.22991943359375,-122.52698516845703,183.10574340820312,-38.57292938232422,-42.114986419677734,9.29822826385498,-39.242191314697266,76.09192657470703,101.75428009033203,45.2473258972168,83.02427673339844,22.537017822265625,113.98307037353516,-0.2414231151342392,20.857040405273438,-108.49737548828125,-71.08736419677734,-96.93733978271484,-16.60921859741211,-80.06534576416016,-71.99124145507812,80.55809783935547,-59.68369674682617,-22.225278854370117,-46.508697509765625,-71.9665756225586,-89.08074188232422,-48.947601318359375,-189.26693725585938,33.065391540527344,117.7303237915039,32.48109817504883,-28.32012176513672,-79.01972198486328,11.282060623168945,196.2908172607422,109.10448455810547,8.183900833129883,-106.62870025634766,-85.49494171142578,10.123933792114258,89.95970153808594,59.60182571411133,55.45772933959961,-39.56819152832031,-42.573116302490234,185.25729370117188,-173.80274963378906,-37.49492645263672,7.3569440841674805,-62.022403717041016,-68.33621215820312,-11.805974960327148,86.22398376464844,33.69725036621094,5.07183837890625,-23.319332122802734,71.74320220947266,193.0347900390625,-75.04340362548828,11.415142059326172,-40.136356353759766,-21.276382446289062,-62.49851989746094,-8.391369819641113,-22.59413719177246,-15.98551082611084,9.473129272460938,-42.946990966796875,-19.625038146972656,-69.89869689941406,-190.2054901123047,158.010009765625,180.4419708251953,63.700584411621094,-5.688608169555664,139.58932495117188,-99.81845092773438,-82.69171142578125,-15.580896377563477,-15.642362594604492,118.5438003540039,107.98301696777344,-13.320610046386719,-155.70736694335938,-14.307400703430176,89.46520233154297,-106.3025131225586,80.92816925048828,14.481109186082055,-1.9667830587084036,14.481109186082055,0.0,1609.5677581,1521.8717580999992,1608.515091663999,558.0,0.0,1.837480584983287e-05,3551.9968959030502,73.00212054864913,55.448558930579004,58.73820741819997,47.65212524782565,32.174661796805566,34.662695668518154,23.95682067344109,26.50910542327189,16.0412119389307,18.42801644383432,10.685364687994191,12.93357419192561,-7.706233766233767,83.95128199657039,42.65234456111865,28.56828880291079,618.8987558458997,92.11009410479181,36.25104497488776,12.083681658295921,41.284217410503274,0.0,54.782867807133506,34.181118024181224,39.741370312521504,0.0,5.749511833283905,94.3842007743128,68.30916256198206,113.31550464509148,31.2667508752736,132.65101160217588,103.54990479152279,0.0,24.58361744434912,45.67290533824754,112.9150635456176,96.58754049035706,101.74996993670501,0.0,5.749511833283905,21.0532496616843,0.0,5.749511833283905,21.587795952773448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+2287,DB13987,Strontium chloride,[Cl-].[Cl-].[Sr++],158.526,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.4479338460660074e-05,-0.003822361584752798,-0.003357986221089959,0.004673532675951719,-0.0026485298294574022,-0.0007223872235044837,-0.0016627347795292735,-0.0011545887682586908,0.003927323035895824,-0.0017190099461004138,0.002426008926704526,-0.0016792938113212585,-0.00022238741803448647,-0.001987237948924303,-0.0015424671582877636,-0.00020027370192110538,0.00025368956266902387,0.0015106506180018187,0.0008600039873272181,-0.0017076270887628198,-0.00428775092586875,-0.0026900062803179026,0.0010753950336948037,-0.0045882840640842915,-0.0013293394586071372,-0.0033750697039067745,0.004958380479365587,-0.004853372927755117,0.002296513644978404,-0.0030072364024817944,0.0002154183021048084,-0.004714202601462603,-0.004057218320667744,-0.0042700921185314655,-0.0028883146587759256,0.0025545144453644753,0.004492690786719322,0.0020571346394717693,0.001162569154985249,0.0037151763681322336,0.0035322748590260744,-0.0022561855148524046,-6.246175416890765e-06,-9.234194294549525e-05,0.003965271171182394,0.004615561570972204,-0.0037650177255272865,0.0017494509229436517,0.003842127975076437,-0.004263158421963453,-0.003118445398285985,0.00031574396416544914,-0.0005455759237520397,-0.0021110842935740948,1.981313107535243e-05,-0.0020218510180711746,0.004582095891237259,0.00043204048415645957,0.00045258388854563236,0.0026906689163297415,0.000473867665277794,0.00020108588796574622,0.0036738647613674402,0.0020194598473608494,-0.0019541806541383266,0.003734681522473693,0.0013402801705524325,0.004006128758192062,0.0021118249278515577,0.002801085589453578,-0.0014044386334717274,-0.004333494231104851,-0.0038942734245210886,0.0021795136854052544,-0.0008687559165991843,-0.00488438131287694,-0.004617458209395409,0.0038463983219116926,-0.0012542078038677573,0.0006800696137361228,0.004902972839772701,-0.0037120566703379154,-0.0008108522742986679,-0.002984448801726103,0.0010518094059079885,-0.0046117776073515415,-0.003410229692235589,-0.004024506080895662,-0.0045736380852758884,0.004647884052246809,-0.0016041123308241367,0.0016412222757935524,-0.0024628187529742718,0.0008364839595742524,-0.002561185508966446,-0.0016582721145823598,0.00047612976050004363,0.003268290776759386,0.0034987130202353,0.002083124592900276,0.0,0.0,0.0,0.0,158.526,158.526,157.84331745999998,16.0,0.0,-0.0,2.7548875021634682,0.0,1.4630357272050019,6.451086970725742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0605194805194804,19.651913696629382,8.958152370901427,4.06051948051948,69.06266004979476,24.814066322359952,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.29571274558624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-6.3728,5.754,-3.7650108 +2288,DB13995,Ferric pyrophosphate 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+2289,DB13996,Magnesium 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+2290,DB13997,Baloxavir 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+2291,DB14001,alpha-Tocopherol succinate,[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1,530.7900000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-20.424428939819336,-8.125595092773438,-22.00649642944336,-15.301980018615723,5.919403553009033,28.524024963378906,23.739973068237305,-18.179468154907227,-10.19532585144043,15.186452865600586,25.243717193603516,-5.261879920959473,-29.67388916015625,37.51974105834961,3.186971664428711,-30.340269088745117,32.532142639160156,7.700954914093018,19.99875831604004,14.364700317382812,-1.6388624906539917,32.90673828125,3.281555652618408,2.172344923019409,-1.379517912864685,-1.7640265226364136,-44.65191650390625,-20.470521926879883,-54.494873046875,11.230408668518066,-28.631988525390625,-16.057085037231445,28.200979232788086,4.763412952423096,15.417623519897461,-14.552667617797852,-30.11147117614746,-4.0081467628479,-4.5809645652771,-25.972854614257812,38.36229705810547,31.306875228881836,5.751723289489746,-1.0446892976760864,-20.897031784057617,-7.55011510848999,23.752443313598633,40.77640914916992,-12.892355918884277,-22.954912185668945,-28.066755294799805,9.478946685791016,21.087169647216797,6.621243000030518,-1.9914220571517944,-22.49725341796875,-34.6077880859375,50.16316604614258,-31.139019012451172,5.125040054321289,16.386594772338867,10.09678840637207,-8.519082069396973,9.816012382507324,48.93136215209961,-8.361221313476562,-24.362661361694336,-2.281776189804077,2.6597633361816406,37.75004577636719,-13.14069652557373,17.15030860900879,-20.084657669067383,20.360408782958984,-10.46720027923584,-15.538442611694336,-16.655189514160156,-35.524513244628906,-13.418414115905762,-10.934290885925293,-6.56320858001709,-7.509721279144287,-35.778438568115234,13.484678268432617,71.04535675048828,62.46102523803711,-10.981258392333984,45.87969207763672,-3.1492745876312256,-2.8153765201568604,4.284678936004639,-10.780029296875,28.180706024169922,19.26302719116211,-8.103043556213379,-28.41193962097168,10.194684982299805,49.3035888671875,-12.404642105102539,24.135059356689453,12.223201683358482,-0.998876543165194,12.223201683358482,0.13029410045453926,530.7900000000004,476.35800000000035,530.3971248279998,216.0,0.0,1.8671985345380744,934.047979434668,28.457454678884098,25.504645720349405,25.504645720349405,17.824894058778575,15.066761151185753,15.066761151185753,12.789805024370168,12.789805024370168,8.597003735283463,8.597003735283463,5.787009356936428,5.787009356936428,-2.04,32.17352204793764,14.933737125911387,9.927780602227873,231.6233774659736,14.580253302440804,17.100074477551498,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,72.64070015924457,87.8223079040417,5.563451491696996,12.841643245852019,24.169327670584448,11.938610575903699,0.0,0.0,17.75371813848418,144.46162950654684,0.0,22.253805966787983,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,22.646188781728092,16.00989599106965,38.52492973755605,133.92235144035325,0.0,0.0,0.0,0.0,72.83,11.938610575903699,9.589074368143644,0.0,18.442694056835705,5.749511833283905,65.0195008073341,51.36657298340809,0.0,20.771211599071872,34.61868599845312,14.580253302440804,12.3153493508811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+2292,DB14002,D-alpha-Tocopherol acetate,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1,472.75400000000036,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-12.183067321777344,0.712210476398468,-15.121485710144043,4.365633487701416,2.633460760116577,15.935440063476562,17.985076904296875,-15.217552185058594,-2.938384532928467,12.858285903930664,34.629676818847656,0.4940868318080902,-27.085237503051758,36.85500717163086,18.139446258544922,-27.03480339050293,36.67041778564453,6.260716438293457,11.87100887298584,-1.9378795623779297,-6.894885063171387,21.68906593322754,-9.688101768493652,-0.9166133999824524,-6.328526496887207,-11.766983032226562,-30.524009704589844,-6.978279113769531,-50.399330139160156,4.616294860839844,-20.435604095458984,-23.870452880859375,21.652812957763672,16.841684341430664,13.573979377746582,-14.931722640991211,-34.09736633300781,-5.991470813751221,6.275032997131348,-11.906082153320312,28.412405014038086,28.658252716064453,-2.661820650100708,1.7248337268829346,-24.664255142211914,-6.018939971923828,15.713773727416992,35.3375244140625,-9.016671180725098,-2.9725286960601807,-17.75152587890625,10.748200416564941,15.536372184753418,6.502893924713135,3.3215482234954834,-17.735294342041016,-36.764892578125,35.32609558105469,-17.00253677368164,6.983855724334717,5.3419365882873535,8.035307884216309,-1.322089433670044,5.1536383628845215,33.326148986816406,-19.21375846862793,-15.613128662109375,-17.000232696533203,-1.6087058782577515,30.7662296295166,-7.32889461517334,13.627908706665039,-15.536702156066895,13.905442237854004,-10.24183464050293,-26.78911781311035,-10.966428756713867,-27.526567459106445,-4.416175365447998,0.07839581370353699,-1.746398687362671,3.0332376956939697,-19.35662841796875,5.6251726150512695,61.9512939453125,55.45034408569336,-11.175615310668945,36.16613006591797,7.280113220214844,-3.8673126697540283,2.5816643238067627,-11.38940715789795,22.676759719848633,2.0154857635498047,-6.729727268218994,-25.625940322875977,15.830450057983398,43.61046600341797,-7.474681377410889,25.330705642700195,11.582785016691815,-0.2622035686313964,11.582785016691815,0.10690655004993443,472.75400000000036,420.33800000000025,472.3916455239999,194.0,0.0,1.8212054089992105,809.6304804227299,25.46589084732138,23.734970272012493,23.734970272012493,15.931047208661226,13.931923427017297,13.931923427017297,12.015639637015868,12.015639637015868,8.08390740752784,8.08390740752784,5.5568768012342655,5.5568768012342655,-1.51,28.725310879713366,12.980253381357096,8.309288155278143,209.93773738494062,9.473725907600098,17.100074477551498,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,72.64070015924457,87.8223079040417,12.487188691387619,0.0,14.268263091671919,5.969305287951849,0.0,0.0,17.75371813848418,138.54372346038545,0.0,22.253805966787983,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,11.570356098935537,11.21535880699783,38.52492973755605,128.00444539419183,0.0,0.0,0.0,0.0,35.53,0.0,4.794537184071822,0.0,11.570356098935537,0.0,65.205561148921,63.853761674795706,0.0,6.923737199690624,48.46616039783436,9.473725907600098,12.22687671416044,0.0,11.582785016691815,0.0,4.292655365513015,3.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+2293,DB14006,Choline salicylate,C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O,241.28699999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.783156871795654,2.3413329124450684,-5.685750484466553,-0.8052463531494141,5.340312957763672,0.6088649034500122,8.77757453918457,-6.416225433349609,-9.509815216064453,-3.7044501304626465,0.6941506266593933,1.7699297666549683,-9.674930572509766,12.395492553710938,-7.034121513366699,-2.775988817214966,1.6493316888809204,3.3082332611083984,7.7789692878723145,8.847957611083984,-1.1986119747161865,8.15489387512207,-0.10132049769163132,6.217779159545898,-4.078886032104492,4.536465644836426,-3.417586326599121,-4.5650763511657715,-8.31251335144043,-3.200070381164551,2.1004889011383057,-0.7705425024032593,7.190691947937012,0.12671086192131042,-0.9009800553321838,1.0234949588775635,-7.8918962478637695,-9.965940475463867,-6.403817176818848,-7.74027681350708,-1.4395334720611572,9.180460929870605,-1.8252012729644775,-9.950423240661621,-10.999714851379395,2.403088092803955,11.017609596252441,3.4438390731811523,1.3885221481323242,-7.688420295715332,-2.2161808013916016,-9.226665496826172,9.097983360290527,6.159610271453857,10.550265312194824,-10.419458389282227,3.5866544246673584,18.882320404052734,-4.705461502075195,0.8226763010025024,0.7781438827514648,3.7768795490264893,-5.408899307250977,3.0034422874450684,6.982023239135742,-4.915676593780518,-2.24849271774292,-9.11963939666748,2.887293815612793,10.985679626464844,-5.358104705810547,6.181988716125488,-4.08922004699707,3.1648001670837402,-6.662348747253418,-4.750759601593018,-4.097964763641357,-5.003326416015625,-3.5180916786193848,-6.200007438659668,-0.24433834850788116,-9.655787467956543,-15.926229476928711,7.9297194480896,4.289596080780029,8.20767879486084,5.307085037231445,4.244200706481934,0.6449493169784546,0.8992362022399902,-1.8381990194320679,1.958607792854309,1.6958569288253784,0.6710149645805359,-0.9839675426483154,-11.690888404846191,-1.437968373298645,8.720987319946289,-4.974847793579102,9.886283874511719,10.150648148148148,-1.3628703703703702,10.150648148148148,0.17824074074074048,241.28699999999998,222.13499999999993,241.131408088,96.0,0.0,3.245714221129797e-07,357.768415717509,13.474691494688166,10.3817520065592,10.3817520065592,7.775874226943091,5.1833016759370185,5.1833016759370185,4.542144217049484,4.542144217049484,1.8947839350109612,1.8947839350109612,0.946251831157932,0.946251831157932,-1.5899999999999999,15.409999999999998,6.878131358857549,7.321667487605908,101.14091547283637,24.597150226288562,12.29426823919648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.13273413692322,12.13273413692322,5.563451491696996,33.71920320049634,24.597150226288562,5.969305287951849,0.0,0.0,0.0,0.0,34.29465431845706,29.828919765543436,0.0,5.749511833283905,5.106527394840706,0.0,5.749511833283905,0.0,54.96004525378494,0.0,0.0,10.357988675768818,24.26546827384644,0.0,0.0,0.0,80.59,5.969305287951849,9.901064578912528,0.0,17.919845289493818,0.0,11.027787263607198,18.19910120538483,6.06636706846161,0.0,21.143015948031568,10.213054789681411,0.84375,0.0,10.150648148148148,27.39699074074074,-0.17824074074074048,-1.6244444444444437,5.6412962962962965,0.0,1.11458333333333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+2294,DB14007,Pentetic acid,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,393.3490000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-7.856341361999512,-0.6455051302909851,-28.686138153076172,-12.933205604553223,3.341413736343384,11.197758674621582,5.372483253479004,-3.796541929244995,-7.287416934967041,-18.51980209350586,-8.518954277038574,1.8636970520019531,-18.304332733154297,19.006010055541992,-1.5593317747116089,-12.925444602966309,2.9498085975646973,-6.328183174133301,19.592954635620117,7.3202996253967285,4.950888156890869,10.767952919006348,10.24199390411377,19.364383697509766,5.063488960266113,-0.546369731426239,-26.025196075439453,-24.97634506225586,-20.945730209350586,-1.5399267673492432,-36.05852508544922,-13.490449905395508,17.11570930480957,-10.744266510009766,11.203570365905762,-13.73613452911377,-5.10980224609375,-28.009830474853516,-1.712173581123352,-32.0192756652832,-3.672039270401001,29.38426399230957,22.391443252563477,-1.6347484588623047,-16.85529327392578,8.469917297363281,36.403194427490234,16.279523849487305,0.9352424144744873,-30.89000129699707,-20.978174209594727,0.6991257667541504,19.26844596862793,21.674026489257812,18.173860549926758,5.813485145568848,-9.97645378112793,34.14308547973633,-31.694482803344727,-1.9436415433883667,1.2846732139587402,-8.430010795593262,-13.647931098937988,6.681147575378418,17.774980545043945,19.657745361328125,-7.707430362701416,-11.788542747497559,21.974567413330078,28.0245361328125,-22.034469604492188,-6.423951148986816,-13.991133689880371,-13.832860946655273,-8.522396087646484,-12.237871170043945,-19.16234016418457,-16.294076919555664,5.427866458892822,-13.466437339782715,0.8406282067298889,-19.31839370727539,-31.18280601501465,18.49753761291504,46.74040603637695,7.902885437011719,8.95580005645752,20.065940856933594,-8.408341407775879,-12.676565170288086,-14.380058288574219,-28.70733070373535,30.780147552490234,29.188087463378906,-10.174029350280762,-34.07455062866211,-11.533946990966797,14.298442840576172,-24.801380157470703,19.52018165588379,10.964817229360879,-1.2406239764424296,10.964817229360879,0.0008361678004535911,393.3490000000002,370.16500000000013,393.13834393599996,154.0,0.0,4.845969157230808,481.2612252678012,20.982763184195935,14.48291124699791,14.48291124699791,12.488978758390344,7.7524715620274645,7.7524715620274645,5.666150501908584,5.666150501908584,3.259247055594472,3.259247055594472,2.220069336312112,2.220069336312112,-2.7700000000000005,24.229999999999993,12.561799023672194,14.120624863026014,153.54177878679445,25.532636974203527,0.0,0.0,0.0,0.0,29.846526439759245,38.67241511291054,0.0,0.0,0.0,0.0,0.0,26.1790256236503,32.72378202956288,49.50532289456263,29.846526439759245,0.0,14.699729192551434,0.0,0.0,58.902807653213166,0.0,0.0,0.0,0.0,0.0,0.0,0.0,128.98170025972743,23.97268592035911,0.0,0.0,0.0,0.0,0.0,0.0,196.22,62.570308469322114,23.97268592035911,0.0,26.1790256236503,0.0,9.799819461700956,4.899909730850478,0.0,0.0,0.0,25.532636974203527,0.0,0.0,57.60919926532564,44.11563574300685,0.0,-6.1559789409591,0.0,0.0,-2.7355227340400505,0.0,0.6428571428571429,27.0,5.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,5.0,13.0,16.0,0.0,0.0,0.0,0.0,-2.684599999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+2295,DB14015,Sodium 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sulfisoxazole,CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1,309.34700000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-7.041825294494629,-1.5533318519592285,-24.751184463500977,-16.338117599487305,15.101619720458984,-10.003093719482422,5.56338357925415,-12.95032787322998,-5.34835147857666,-3.8460676670074463,2.413123846054077,2.353229522705078,-6.2054901123046875,37.317955017089844,-5.257172107696533,-12.587319374084473,7.324252128601074,8.42809009552002,6.719150066375732,19.572423934936523,-6.206254005432129,20.4113712310791,-5.249969482421875,2.5446090698242188,-2.608234405517578,-5.648919105529785,-5.684275150299072,-8.270674705505371,-20.361068725585938,-8.988332748413086,-9.40278434753418,-15.928670883178711,18.229694366455078,2.4192638397216797,-1.948995590209961,-14.233739852905273,-7.016432762145996,-5.166475296020508,-11.412084579467773,-6.831369876861572,1.762952446937561,-1.8685171604156494,-0.15278086066246033,-1.8452423810958862,-14.076886177062988,14.246915817260742,20.607757568359375,5.931199550628662,2.421276092529297,-16.424442291259766,-18.776962280273438,0.47931039333343506,10.707448959350586,11.227699279785156,4.262744426727295,-8.035889625549316,-10.318577766418457,46.13377380371094,-10.13256549835205,15.297024726867676,-16.706724166870117,-4.310132026672363,-13.306083679199219,-4.632996082305908,16.495220184326172,-9.330259323120117,18.007291793823242,-3.8919403553009033,18.740676879882812,7.036993026733398,0.4217156171798706,9.133755683898926,4.061229228973389,11.216361045837402,-17.60767936706543,6.772384166717529,-9.888319969177246,-24.854507446289062,-4.436077117919922,-8.284972190856934,-14.726065635681152,3.3990533351898193,-34.4378547668457,24.30597686767578,24.46194839477539,17.498226165771484,8.115985870361328,10.043254852294922,-15.402953147888184,-3.316398859024048,0.9476618766784668,-20.732933044433594,21.791526794433594,3.756054639816284,2.4183249473571777,-21.636472702026367,-6.501870632171631,35.163612365722656,-7.990463733673096,0.10226833820343018,12.623543083900227,-4.084814814814814,12.623543083900227,0.05522864701436081,309.34700000000004,294.22700000000003,309.07832696,112.0,0.0,2.5957355963916293,778.2477490728094,15.784092571446669,11.822419989267363,12.63891657019509,9.746924691254266,6.091716873589907,7.531780202390548,4.555634501034998,6.3423200731524565,3.021321632576002,4.792854909777151,1.7593831607423862,3.177275913996418,-2.3499999999999996,15.046765275268859,5.208494713507499,2.616087668256756,121.93562169361503,10.256762414135533,0.0,0.0,5.907179729351506,15.907473355268593,0.0,4.794537184071822,8.417796984328938,4.305215991296234,0.0,5.156663257125445,38.112942673227685,18.17457496607118,10.589411470366237,17.73542910537411,27.50203935930366,0.0,5.156663257125445,0.0,25.666695074589647,10.038883468458419,35.5228477603919,0.0,0.0,10.038883468458419,11.57156847654457,0.0,0.0,19.481639970805887,14.817828337479405,13.847474399381248,18.18111668623608,33.68404668633756,0.0,0.0,0.0,106.5,15.930470882759089,13.212334168400758,0.0,10.779665677378784,21.24998175252525,6.923737199690624,24.26546827384644,13.847474399381248,0.0,5.156663257125445,10.2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+2300,DB14048,Sodium zirconium cyclosilicate,[Na+].[Na+].[Zr].[O-][Si]1([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O1,365.45300000000015,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.2908552885055542,3.770036220550537,-4.110963821411133,6.744182109832764,-3.086503744125366,-0.5001790523529053,-2.103729486465454,-6.743569850921631,-9.001252174377441,-0.5364925265312195,3.12443470954895,5.600203514099121,-3.4809799194335938,7.904926300048828,-3.540254831314087,-2.5760488510131836,3.442103385925293,1.7265568971633911,2.517510414123535,3.7037453651428223,-4.384860992431641,6.712587356567383,0.14977192878723145,5.378860950469971,0.1351633220911026,-1.7213857173919678,-2.029090166091919,6.34597110748291,-6.5240278244018555,-6.022075653076172,-2.2568161487579346,-2.3846311569213867,4.942615985870361,0.9328011870384216,0.47099772095680237,-5.454100608825684,2.314032554626465,-5.172478199005127,-0.44982412457466125,-10.523178100585938,-3.9672858715057373,-2.2314183712005615,-2.6874799728393555,-2.5356123447418213,-2.7581653594970703,4.6566948890686035,3.501434564590454,5.285101890563965,3.2410717010498047,-2.5279414653778076,-4.8608174324035645,1.028360366821289,-4.239683628082275,2.919257402420044,5.771486759185791,-0.10895237326622009,-5.415218353271484,12.574247360229492,-0.4099494218826294,6.509549617767334,-3.097071886062622,-7.1930131912231445,-1.3428599834442139,-2.9183433055877686,8.569663047790527,-6.4847412109375,-4.150967597961426,0.8099075555801392,1.2539921998977661,11.403865814208984,-6.516729354858398,2.308739423751831,2.398386001586914,5.143702507019043,-1.320468544960022,-7.485161304473877,0.7742100358009338,-5.115753173828125,0.017647765576839447,-2.0418190956115723,0.6340591907501221,-3.9047374725341797,-11.296817779541016,-3.007023334503174,6.974115371704102,4.378818035125732,2.2715704441070557,3.505004644393921,-5.167032718658447,0.9605939388275146,2.464897394180298,-8.767485618591309,3.7272605895996094,3.5095324516296387,-2.5010180473327637,-8.849456787109375,-1.7902568578720093,10.363667488098145,-3.1324589252471924,7.760554313659668,10.282361111111111,-5.612847222222223,10.282361111111111,0.0,365.45300000000015,365.45300000000015,363.77144844963993,76.0,4.0,-4.799999584000036e-07,150.51226566054717,9.621320343559644,7.674234614174768,17.132274505724574,5.121320343559644,2.4494897427831783,7.348469228349535,1.806186217847897,7.255675960631076,0.7499999999999999,6.750000000000001,0.5217793267718459,5.821013940946619,3.1737662337662327,23.28033650368822,7.687749691187002,8.819746388572472,151.17247688064552,41.119458098274805,27.143868327596408,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,26.203413830952645,0.0,126.43744399444334,27.143868327596408,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.88858886817533,0.0,0.0,0.0,27.143868327596408,38.54885512626801,0.0,0.0,0.0,0.0,0.0,0.0,166.04999999999998,27.143868327596408,28.774016802959444,0.0,85.31798589616851,0.0,0.0,0.0,0.0,0.0,12.345441295315357,0.0,9.727708333333332,0.0,61.694166666666675,0.0,0.0,0.0,0.0,0.0,0.0,-16.838541666666664,0.0,15.0,0.0,9.0,0.0,1.0,1.0,0.0,0.0,0.0,9.0,0.0,15.0,0.0,0.0,1.0,1.0,1.0,-14.476100000000002,20.517000000000003,-3.3750267 +2301,DB14075,Imidurea,OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O,388.29700000000014,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-7.986453056335449,-0.9501495361328125,-16.47142791748047,-15.858062744140625,-1.026402235031128,3.8728742599487305,-2.388824462890625,-19.18443489074707,-23.892229080200195,-12.43850326538086,10.562686920166016,-1.0322189331054688,-25.148046493530273,12.947006225585938,-6.593698024749756,-9.659953117370605,-8.949319839477539,-0.14517410099506378,-0.9595917463302612,26.3129940032959,8.665952682495117,23.866289138793945,12.951336860656738,15.837249755859375,-16.018953323364258,7.339614391326904,-14.542176246643066,-14.154685020446777,-22.54265594482422,-9.082948684692383,-7.738892078399658,-23.09342384338379,12.247739791870117,0.5614991188049316,-11.212456703186035,-10.571928024291992,-8.088607788085938,-12.1255521774292,-11.442829132080078,-23.17736053466797,15.927964210510254,18.4235782623291,-4.940975189208984,1.0334429740905762,1.3034764528274536,15.149709701538086,30.64508819580078,10.43190860748291,-2.4312620162963867,-35.31561279296875,-11.642342567443848,2.5128304958343506,10.42111587524414,23.18490219116211,1.5324914455413818,-28.718814849853516,-6.3059401512146,43.32490158081055,-35.500675201416016,14.834628105163574,-19.447927474975586,-2.1952860355377197,-13.750378608703613,6.000863075256348,13.744366645812988,-10.38808536529541,5.169106960296631,-12.149712562561035,12.757720947265625,34.29186248779297,-13.565546035766602,5.235676288604736,-16.066730499267578,10.33271312713623,-16.134511947631836,-3.1395082473754883,-6.093044281005859,4.0580244064331055,-2.7440295219421387,-5.185118675231934,15.409280776977539,-5.019251346588135,-36.40266418457031,16.88262367248535,30.344633102416992,10.260417938232422,-11.031163215637207,29.759445190429688,-2.9420418739318848,-29.31440544128418,8.790056228637695,-2.0583508014678955,16.439781188964844,14.363319396972656,-12.467267990112305,-19.99774169921875,2.607208013534546,5.5606794357299805,-18.646987915039062,-2.9212303161621094,11.688613784637413,-1.428114800213015,11.688613784637413,0.45784958427815536,388.29700000000014,372.16900000000015,388.10910947199994,148.0,0.0,1.754265962135002,627.2776763681841,20.13746372257519,13.514365006721906,13.514365006721906,12.77729466307721,7.315074630019021,7.315074630019021,5.093550833985677,5.093550833985677,3.4402691386035045,3.4402691386035045,2.1425346750899594,2.1425346750899594,-3.6600000000000006,19.66192528605641,8.145896891671464,4.304007377122316,149.7534504114468,31.480209205706736,13.461633494998969,12.331551224269054,0.0,11.814359458703011,24.124458049352288,30.022471037857258,19.178148736287287,0.0,0.0,0.0,0.0,0.0,6.6686911888991425,38.98027789411234,35.9388175080553,0.0,41.700551085738944,0.0,12.331551224269054,20.130324683898113,0.0,0.0,0.0,31.900731624037984,19.178148736287287,0.0,0.0,88.41356766760485,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,221.53999999999996,68.40069341622247,28.76722310443093,0.0,0.0,9.799819461700956,0.0,0.0,0.0,10.633577208012662,21.267154416025324,10.213054789681411,0.0,0.0,70.24383574868949,30.235809214429622,0.0,-1.7020183772251154,-3.6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+2312,DB14106,Tetrakis(2-methoxyisobutylisocyanide)copper(I) tetrafluoroborate,[Cu+].F[B-](F)(F)F.COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-],602.9900000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,7.522854804992676,22.882017135620117,-0.32987913489341736,-12.069738388061523,-13.73208236694336,0.8798110485076904,-0.8299908638000488,-27.29450225830078,-17.028413772583008,9.531110763549805,17.749404907226562,16.809179306030273,-31.425397872924805,37.01349639892578,-5.555173397064209,4.934126853942871,3.9458742141723633,1.9228253364562988,16.790935516357422,14.504206657409668,-14.491861343383789,17.31156349182129,-26.155027389526367,0.36325740814208984,-1.1061575412750244,-21.542375564575195,7.882428169250488,-23.018178939819336,-47.4019775390625,-6.820677757263184,-11.853353500366211,-30.92028045654297,24.297473907470703,26.70703125,-4.914078712463379,-16.45517921447754,-15.868698120117188,-3.632880926132202,-27.546871185302734,-2.0157129764556885,-4.341477394104004,-8.997758865356445,12.182337760925293,-12.90894889831543,-28.565433502197266,25.237834930419922,18.33589744567871,39.32927322387695,4.035942554473877,15.447545051574707,-13.248018264770508,-12.367947578430176,24.13448715209961,-1.6833217144012451,24.381685256958008,-17.238855361938477,-8.38310432434082,39.53939437866211,-11.914095878601074,29.36520004272461,16.996078491210938,-2.456003189086914,4.160542011260986,-3.1814444810152054e-05,48.471134185791016,-28.575759887695312,-29.496774673461914,7.425257682800293,-3.6852564811706543,36.26204299926758,-20.44386100769043,-6.222707271575928,7.052573204040527,20.183094024658203,-17.608802795410156,-7.150598526000977,-2.159796953201294,19.04541015625,-18.88991928100586,-11.029406547546387,-5.217744827270508,-4.016210079193115,-42.70914840698242,24.92409324645996,27.63227081298828,-16.158140182495117,-3.262655258178711,31.774267196655273,-11.427958488464355,-2.428706645965576,-29.58517837524414,-5.691750526428223,16.27952766418457,-4.578094482421875,-20.641990661621094,-19.75302505493164,-1.4766817092895508,36.349056243896484,-3.711848020553589,28.8222713470459,9.75,-6.0,9.75,0.0,602.9900000000001,558.6380000000003,602.2687716679999,226.0,0.0,-8.436363599428955e-08,622.1536129598863,30.98528137423856,24.64099417440577,25.582645950844128,16.485281374238568,10.895913121167508,10.895913121167508,9.615049860091737,9.615049860091737,4.049681150876429,4.049681150876429,1.0197538666544175,1.0197538666544175,-1.8955844155844157,49.09343417241218,25.386252006563588,54.84720651246942,238.1336038996899,55.59013811591569,22.404203243934752,0.0,26.1790256236503,0.0,24.323086505488366,0.0,26.288547558227556,0.0,0.0,0.0,55.38989759752498,28.439190165110134,0.0,53.27876554199082,7.25440835308271,0.0,0.0,0.0,77.79410084145974,54.61821578876043,45.66859828455809,0.0,0.0,0.0,17.26263557438497,0.0,0.0,84.27682738577789,36.01612996760585,26.288547558227556,55.38989759752498,0.0,0.0,19.380050726330534,0.0,54.36,7.25440835308271,17.26263557438497,0.0,39.472881396340405,26.1790256236503,0.0,0.0,28.439190165110134,55.38989759752498,19.380050726330534,45.235999373427745,58.85722222222222,0.0,12.812777777777779,0.0,-1.0486111111111116,0.0,0.0,0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+2314,DB14110,Butylene 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+2321,DB14156,Synthetic 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+2322,DB14159,Oxidronic 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+2323,DB14173,Diazolidinylurea,OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O,278.221,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-9.86194896697998,-8.952613830566406,4.009004592895508,-8.585076332092285,-9.192394256591797,-6.22441291809082,-2.3706088066101074,-11.51677417755127,-10.399542808532715,-8.798577308654785,12.805632591247559,2.9299020767211914,-13.313633918762207,-2.8188276290893555,-2.2584388256073,-0.6869504451751709,-6.163057327270508,5.6922831535339355,-1.5050277709960938,17.861618041992188,-5.908722877502441,22.99317169189453,-1.1121330261230469,-0.31334441900253296,-11.037667274475098,6.019272804260254,-6.320610523223877,-3.560248851776123,-16.963037490844727,1.558688759803772,-5.391633987426758,-7.418893814086914,7.570652961730957,2.270500659942627,-0.8002842664718628,-3.656015396118164,-1.26949942111969,-5.634149074554443,1.7131673097610474,-1.6601886749267578,8.796101570129395,12.125624656677246,-6.0445685386657715,-0.7418014407157898,-1.4742398262023926,12.214314460754395,23.478473663330078,7.9652180671691895,-9.353979110717773,-12.632420539855957,-8.90599536895752,4.936474800109863,1.3379346132278442,16.208524703979492,1.9147489070892334,-24.111032485961914,-7.410693168640137,17.33348846435547,-14.865636825561523,8.522675514221191,1.4151885509490967,-19.148033142089844,-2.275395631790161,-0.29351890087127686,14.989884376525879,4.650413990020752,3.946742296218872,-7.825833320617676,17.934484481811523,9.053932189941406,-9.767014503479004,7.849166393280029,5.392763137817383,3.431753396987915,-2.329575777053833,-7.232874870300293,-3.5857937335968018,9.332497596740723,-2.260300636291504,4.754710674285889,3.6517417430877686,-4.868022441864014,-26.646121978759766,-2.9144484996795654,7.703009605407715,1.655400037765503,2.7948296070098877,12.839756965637207,6.113362789154053,-13.990921020507812,6.51843786239624,2.305727005004883,0.1731565296649933,7.908032417297363,-7.5522565841674805,-3.700080633163452,-1.696110486984253,6.122611999511719,-1.8893002271652222,9.278313636779785,11.822360638699925,-1.5961111111111113,11.822360638699925,0.39858371126228254,278.221,264.109,278.086248788,108.0,0.0,3.03358507900048,376.10894948717254,14.576985790260121,9.761017433827114,9.761017433827114,9.026804427503855,5.129020293495985,5.129020293495985,3.4263942011604134,3.4263942011604134,2.491242105681488,2.491242105681488,1.6180010292176903,1.6180010292176903,-1.95,15.108651026392963,6.285182247656261,2.579001772483166,106.7788791782101,25.742898183369157,26.923266989997938,6.165775612134527,0.0,5.907179729351506,12.062229024676144,14.594356645772777,14.488984098994122,0.0,0.0,0.0,0.0,0.0,0.0,34.809721131578286,17.96940875402765,0.0,20.016517796557764,0.0,6.165775612134527,26.923266989997938,0.0,0.0,0.0,5.316788604006331,9.589074368143644,0.0,0.0,86.18429012807438,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,153.88,51.05845135616011,14.383611552215466,0.0,0.0,14.699729192551434,0.0,0.0,0.0,5.316788604006331,0.0,20.426109579362823,0.0,0.0,36.43515487213404,37.50193814562862,0.0,-0.9826946334089188,-2.023483087679515,-1.5961111111111113,-3.501470852229781,0.0,0.625,19.0,5.0,11.0,0.0,1.0,1.0,0.0,0.0,0.0,7.0,5.0,11.0,5.0,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+2324,DB14174,Dipentamethylenethiuram disulfide,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,320.5740000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-8.21456241607666,-4.5067362785339355,-9.003348350524902,-11.60396957397461,17.127567291259766,2.020711660385132,-1.7401063442230225,-8.527295112609863,-8.752246856689453,-4.969287872314453,-3.8421828746795654,-3.446730375289917,-16.888660430908203,9.73003101348877,-3.5308642387390137,-11.558391571044922,1.3785433769226074,-4.08837890625,10.855559349060059,3.956937313079834,4.366513729095459,15.189669609069824,-0.8375867605209351,10.629027366638184,3.611543893814087,-9.72519588470459,-7.23215913772583,-6.972818851470947,-17.005098342895508,-1.757025122642517,-8.35581111907959,0.00536288321018219,3.342243194580078,-3.596891164779663,5.636017799377441,-11.906047821044922,-7.666582107543945,-11.736441612243652,-16.332164764404297,-12.260383605957031,0.22155621647834778,5.3116230964660645,-2.759772777557373,-1.1076085567474365,-12.02793025970459,2.0300822257995605,16.634605407714844,1.2096511125564575,6.24794340133667,-20.093130111694336,-3.0422842502593994,6.108822822570801,2.517387628555298,9.796026229858398,3.9772305488586426,-4.163631916046143,3.45900297164917,22.422304153442383,-21.251176834106445,-5.465300559997559,-15.995479583740234,-4.158977031707764,-0.8472456336021423,7.841801643371582,12.60247802734375,-4.093754768371582,2.4293417930603027,-4.095675945281982,9.90705394744873,17.008440017700195,-7.2359771728515625,8.054039001464844,-4.589755535125732,5.8188886642456055,-5.123489856719971,-1.3943500518798828,6.001497268676758,-5.172807216644287,-7.609525203704834,-0.9616823196411133,5.169800758361816,-14.172425270080566,-14.94320297241211,8.350449562072754,11.640356063842773,11.995479583740234,-13.143359184265137,11.575617790222168,-9.952030181884766,-5.302306652069092,2.522365093231201,-2.301156997680664,8.70865535736084,3.4648165702819824,-2.024130344390869,-18.276596069335938,-2.615877628326416,5.783601760864258,-13.888916969299316,-3.1383728981018066,5.483679715713446,1.0130179988662134,5.483679715713446,1.0130179988662134,320.5740000000002,300.4140000000001,320.05093264,102.0,0.0,1.6910503887867865,266.4525357538189,12.794682450997078,10.598488164720846,13.864474488431751,8.770856947829095,6.695287907161703,9.661614402350486,4.793898367096635,8.190861777103525,3.412766086722269,7.144255698387591,2.3296612628660474,5.085912408589508,0.4799999999999999,14.880136611445847,7.921966764919476,4.5440610933245456,128.62536195103047,9.799819461700956,8.641068171117942,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.43574688609339,60.11272569032951,26.1790256236503,0.0,0.0,54.66461100998478,0.0,9.799819461700956,0.0,38.524929737556064,26.1790256236503,0.0,0.0,0.0,0.0,0.0,0.0,46.023542838866845,44.6199132564692,0.0,0.0,38.524929737556064,0.0,0.0,0.0,0.0,6.48,0.0,0.0,0.0,0.0,0.0,34.82009379476824,38.524929737556064,21.587795952773448,0.0,9.799819461700956,24.43574688609339,2.0260359977324267,10.967359431426893,4.657374968505921,0.0,0.0,0.0,0.0,7.819422346098934,4.5113869992441415,3.3517535903250186,0.8333333333333334,18.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,2.0,2.0,2.0,3.9094000000000033,91.226000000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+2325,DB14175,alpha-Amyl 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+2328,DB14178,Tetramethylthiuram monosulfide,CN(C)C(=S)SC(=S)N(C)C,208.377,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-3.241772174835205,-0.6272461414337158,-3.4774868488311768,-7.849812984466553,4.993381977081299,-0.9475921988487244,0.26356878876686096,2.431813955307007,-8.116318702697754,1.6472795009613037,8.572175025939941,-2.8226613998413086,-2.1334078311920166,3.871199369430542,-1.824695348739624,1.2624497413635254,-0.2121509462594986,4.627861976623535,9.570917129516602,-0.7930361032485962,-4.112355709075928,3.7029123306274414,1.490951657295227,3.4968090057373047,-0.3497879207134247,4.66973876953125,-1.8397047519683838,0.07809498906135559,-7.609809875488281,-9.621635437011719,-0.02437371015548706,1.1616133451461792,2.1980721950531006,-0.800390362739563,-1.113286018371582,-5.173949241638184,1.5029124021530151,-5.973717212677002,-0.7537844181060791,-11.802694320678711,1.7045886516571045,2.3646388053894043,-2.875181198120117,6.909294128417969,-6.6900177001953125,-0.018294841051101685,-1.6726723909378052,2.0701658725738525,-4.4572272300720215,-5.050836563110352,-3.1862051486968994,-3.8466804027557373,1.7615253925323486,-0.23485586047172546,0.2818078100681305,-5.616024971008301,-0.5676519870758057,1.3889869451522827,-7.185822486877441,3.8823366165161133,-0.6718295216560364,-1.5185017585754395,3.687119245529175,1.6718926429748535,5.150277137756348,-2.7454919815063477,-2.3386569023132324,-3.040855884552002,1.9174683094024658,8.761717796325684,-4.750611305236816,-3.070680618286133,0.8654271364212036,-0.4780476689338684,-0.1533646285533905,1.2031214237213135,1.1444607973098755,5.836215019226074,0.47688376903533936,-1.4973728656768799,7.229288578033447,-2.7034213542938232,1.6815768480300903,-3.0386457443237305,5.786214351654053,-4.518339157104492,-1.6080961227416992,5.451320171356201,1.4054756164550781,-3.827348232269287,7.89730167388916,0.5100678205490112,0.36377042531967163,-2.7775464057922363,1.7439991235733032,-4.580358982086182,-4.128037929534912,7.062822341918945,-1.0721523761749268,-1.5907741785049438,5.048148148148148,0.7950925925925928,5.048148148148148,0.7950925925925928,208.377,196.281,208.016261384,64.0,0.0,3.8624101150224392,147.2103308093761,9.01650785794505,7.119172062391506,9.568661805174683,4.947264862732148,3.052564558427516,4.685557720282969,2.422731492952575,4.690485714858061,0.9049171695910825,3.214751508773247,0.2572647454192393,1.4036493244715595,0.12999999999999995,11.13,4.898031211698123,4.550602853533002,82.92429945999432,9.799819461700956,8.641068171117942,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.43574688609339,11.761884949391115,28.19068793070876,0.0,0.0,44.83870000660245,0.0,9.799819461700956,0.0,0.0,28.19068793070876,0.0,0.0,0.0,0.0,0.0,0.0,36.1976318354845,46.631575563527655,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.48,0.0,0.0,0.0,0.0,0.0,8.641068171117942,11.761884949391115,0.0,37.99050739240972,0.0,24.43574688609339,1.5901851851851858,11.526851851851852,3.7416666666666667,0.0,0.0,0.0,0.0,0.0,0.0,7.6412962962962965,0.6666666666666666,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.4126,60.16100000000003,-4.668443 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Zinc,CCN(CC)C1=S[Zn++]2([SH-]1)[SH-]C(=S2)N(CC)CC,365.97400000000016,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-6.736422538757324,-4.148631572723389,-2.627558469772339,-10.677275657653809,6.131858825683594,-2.3348283767700195,7.584362983703613,-2.9660181999206543,-11.773516654968262,0.7423707246780396,7.990002632141113,-5.741899013519287,-5.184804439544678,10.057636260986328,-6.067286014556885,1.8684422969818115,0.8235792517662048,3.506927013397217,7.576591491699219,10.700189590454102,0.8026255369186401,-0.7426032423973083,0.18929070234298706,1.9121739864349365,-4.046360969543457,1.481846809387207,-3.479557991027832,-4.784534454345703,-7.919269561767578,-8.03960132598877,0.32541149854660034,-9.466100692749023,0.4917888641357422,2.9827096462249756,2.126221179962158,-1.78971529006958,3.6165854930877686,-9.74905776977539,-1.0150853395462036,-4.930148124694824,2.5804736614227295,6.996434688568115,1.9458870887756348,-2.2201125621795654,-11.93925666809082,6.618756294250488,6.38356351852417,6.272391319274902,3.211566209793091,-7.4544267654418945,1.9765406847000122,-4.429821968078613,2.719630479812622,6.204578399658203,2.9075355529785156,-1.866860032081604,-1.7822006940841675,13.5955171585083,-1.7154111862182617,7.082003593444824,2.825101613998413,-0.913655698299408,1.0933876037597656,-1.60624098777771,6.361760139465332,-6.269309997558594,-2.1455776691436768,-3.2126431465148926,7.897217273712158,9.949983596801758,-5.712719917297363,3.8538970947265625,-2.289804458618164,0.6488777995109558,1.8856785297393799,-1.1772032976150513,3.740185022354126,-0.9030686020851135,-4.665849685668945,-2.194026470184326,2.4191794395446777,-5.111473560333252,-9.385878562927246,3.166165828704834,11.119856834411621,7.1721601486206055,8.378694534301758,9.623589515686035,-1.8035573959350586,-0.690304696559906,3.1462831497192383,-3.1284310817718506,6.004673480987549,-3.502667188644409,-3.4053125381469727,-6.213044166564941,0.9410819411277771,12.084249496459961,-11.025552749633789,-0.5504557490348816,2.5773109567901233,-1.7118287037037034,2.5773109567901233,1.203955892542202,365.97400000000016,341.7820000000001,364.011374968,100.0,4.0,1.9680601557316604,316.21506055740525,12.466255326250886,11.218815478932488,17.763652075920366,8.175293677496857,6.699890039380769,26.941845427499224,4.42556386105852,54.885320059781456,3.5067817103559236,60.54199897900769,2.3281972649574914,74.84552997812696,1.1033766233766236,14.511190021324147,6.037664265512443,2.8340211969053137,119.38644689483272,0.0,0.0,0.0,0.0,0.0,120.41235261594205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.907333239005998,46.831225492822284,0.0,9.799819461700956,0.0,27.694948798762496,26.1790256236503,0.0,0.0,0.0,0.0,0.0,0.0,18.684162955885878,44.6199132564692,29.413327604824467,0.0,27.694948798762496,0.0,0.0,0.0,0.0,6.48,9.907333239005998,0.0,0.0,0.0,0.0,0.0,26.1790256236503,8.641068171117942,38.19015732170435,37.49476826046345,0.0,3.488142479213908,0.0,5.154621913580247,0.0,0.0,0.0,0.0,0.0,13.953482300327536,5.5565310846560845,0.8,17.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,4.0,2.0,7.0,4.0,0.0,0.0,0.0,2.0,1.2467000000000001,91.34800000000003,-3.643052 +2340,DB14194,Zinc Dibutyldithiocarbamate,CCCCN(CCCC)C1=S[Zn++]2([SH-]1)[SH-]C(=S2)N(CCCC)CCCC,478.1900000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-18.995588302612305,-1.2275466918945312,0.2679872512817383,-23.238508224487305,13.166516304016113,3.2799201011657715,14.826623916625977,-10.62140941619873,-19.843130111694336,0.5461513996124268,15.143537521362305,-10.599125862121582,-11.578288078308105,19.074460983276367,-12.667495727539062,8.366479873657227,0.6941418647766113,4.53048038482666,17.27020263671875,16.089771270751953,-1.3006014823913574,-1.0113987922668457,-0.5930226445198059,0.9553871154785156,-5.139007568359375,1.5682601928710938,-14.00057601928711,-8.392254829406738,-3.307736873626709,-11.32179069519043,-2.483551502227783,-11.853349685668945,-0.3565163016319275,3.6578965187072754,5.90755033493042,-9.559487342834473,0.29225224256515503,-20.661611557006836,-4.940155506134033,2.0641376972198486,0.14675909280776978,16.400373458862305,6.892573356628418,-12.49940013885498,-22.931114196777344,11.162562370300293,14.481318473815918,5.666521072387695,3.211275577545166,-22.269872665405273,2.8586037158966064,-14.165732383728027,6.606283187866211,12.474600791931152,8.755768775939941,-7.255502223968506,-2.8542027473449707,31.014833450317383,-12.691251754760742,17.194774627685547,4.87929630279541,-1.8316524028778076,0.21994835138320923,-0.23480184376239777,15.471405982971191,-5.1030592918396,-6.741445541381836,1.0338400602340698,9.260292053222656,10.424908638000488,-6.186484336853027,8.16460132598877,-5.959035873413086,1.1411479711532593,7.856141090393066,-0.856216549873352,9.415125846862793,6.361801624298096,-10.809784889221191,-6.432793617248535,0.9941309094429016,-10.209122657775879,-11.619453430175781,5.2334394454956055,19.70318031311035,17.256492614746094,9.888986587524414,24.451190948486328,-6.111761569976807,-5.281144142150879,3.2219130992889404,-7.917923450469971,14.16220760345459,-4.997862815856934,-3.455496072769165,-7.675030708312988,3.3895084857940674,25.543296813964844,-15.59622573852539,2.103403329849243,2.7732677469135805,-1.8496723828420256,2.7732677469135805,1.3181225592088688,478.1900000000003,437.87000000000023,476.13657548,148.0,4.0,1.916000366257066,411.9924182318224,18.123109575743268,16.87566972842487,23.420506325412738,12.175293677496857,10.699890039380767,30.94184542749922,7.469293550364176,57.92904974908713,5.106237209262734,62.14145447791451,3.3348019358087457,75.52076379907977,1.1033766233766236,22.393097606180877,11.835595885256705,6.586655439656863,170.30598381000559,0.0,0.0,0.0,0.0,0.0,171.77892559935015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.907333239005998,46.831225492822284,0.0,9.799819461700956,0.0,79.06152178217057,26.1790256236503,0.0,0.0,0.0,0.0,0.0,0.0,18.684162955885878,44.6199132564692,29.413327604824467,0.0,79.06152178217057,0.0,0.0,0.0,0.0,6.48,9.907333239005998,0.0,0.0,0.0,0.0,0.0,77.5455986070584,0.0,46.831225492822284,37.49476826046345,0.0,3.6289192281851017,0.0,5.546535493827161,0.0,0.0,0.0,0.0,10.807300958662374,14.573022634252156,5.5969994628509845,0.8888888888888888,25.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,4.0,2.0,7.0,12.0,0.0,0.0,0.0,2.0,4.367500000000006,128.28400000000005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chloride,[Cl-].[Cl-].[Co++],129.839,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0031359116546809673,-0.0038335099816322327,0.0029998342506587505,0.0029463644605129957,-0.0021953126415610313,0.0035774961579591036,-0.003899661125615239,-0.0015966066857799888,0.0035350185353308916,0.004841517191380262,0.0031530200503766537,-0.0049797953106462955,0.0020348059479147196,-0.0013782854657620192,0.0027029679622501135,0.0026385108940303326,-0.004252937622368336,0.0029996964149177074,0.002926347078755498,0.003615574212744832,0.0008119195117615163,-0.0033643445931375027,0.004223580937832594,-0.0007433698046952486,0.0024908219929784536,-0.0025402293540537357,0.004671930801123381,-0.0020065305288881063,0.003230486763641238,0.0035613414365798235,-0.0020733356941491365,-0.0013641754630953074,0.003159899963065982,0.0013506144750863314,-0.0033825330901890993,0.0006429072236642241,-0.0009942365577444434,-0.0007860601763240993,0.004846605006605387,-0.00034702522680163383,0.004023696295917034,-0.0014895728090777993,0.0017047112341970205,-0.003760587191209197,0.0039034646470099688,-0.00027378994855098426,0.0028008706867694855,-0.0026366577949374914,-0.0006144260405562818,-0.0007643130957148969,-0.004830225836485624,0.003355052787810564,0.004187525250017643,0.0012155763106420636,0.0032169551122933626,-0.0030650554690510035,-0.0016621308168396354,0.001855492708273232,-0.00166164874099195,0.004859655164182186,0.004708861466497183,0.00026605589664541185,-0.0026673160027712584,-0.0012819255935028195,0.001560632954351604,-0.002668203553184867,-0.00342476274818182,0.002575138583779335,-0.004527613054960966,0.0031464057974517345,-0.0046977754682302475,-0.0017608525231480598,-0.004463720601052046,0.000522379414178431,0.002504761330783367,-0.0046247090213000774,-0.0020797899924218655,-0.0041548218578100204,-0.00047128406004048884,-0.0017870598239824176,3.216835466446355e-05,-0.0017935649957507849,-0.0031968289986252785,0.0025852203834801912,0.004244071897119284,0.0005047942977398634,0.0026410752907395363,-0.001574771711602807,-0.0046373773366212845,0.003912060987204313,0.004231376573443413,0.0008635561680421233,0.003372550942003727,-0.0022515130694955587,-0.002216670196503401,-0.0021826254669576883,-0.0005305233062244952,-0.004265472758561373,-0.004343387670814991,7.549679867224768e-05,0.0,0.0,0.0,0.0,129.839,129.839,128.87090036,23.0,1.0,-0.0,2.7548875021634682,0.0,1.0892622793517877,3.642155379927917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0864935064935062,32.97822511438307,11.382696921737827,3.086493506493503,41.99469774646511,24.814066322359952,0.0,0.0,0.0,0.0,16.77879776869357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.59286409105352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,0.0,16.77879776869357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.59286409105352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-5.9945,0.0,-3.68835 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+2352,DB14481,Calcium phosphate dihydrate,O.O.[Ca++].OP([O-])([O-])=O,172.08599999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.26829075813293457,1.0122750997543335,-0.3070301115512848,0.6181814670562744,0.22054174542427063,0.7779738903045654,1.0687830448150635,-1.088175654411316,-0.9169129133224487,-1.0713603496551514,1.7851779460906982,0.6754694581031799,-1.5042850971221924,1.8857388496398926,-1.7301807403564453,-1.6735953092575073,0.5256097912788391,1.2444977760314941,3.1727371215820312,1.333215594291687,-1.1526087522506714,1.060032844543457,0.3786362409591675,0.428219199180603,0.2269330769777298,0.19326671957969666,-1.6549890041351318,-1.307727336883545,-2.9956653118133545,-1.6661657094955444,-0.8818514943122864,-2.509558916091919,1.5657556056976318,-0.3189566433429718,1.2555887699127197,0.2242714762687683,-0.5067104697227478,-1.8076908588409424,0.9371216893196106,-1.7329705953598022,0.3763624429702759,1.710381269454956,-1.4034744501113892,0.7891120910644531,-2.538071632385254,-0.6809109449386597,1.9145857095718384,1.1700315475463867,0.31834957003593445,0.8759708404541016,-0.1814863234758377,-1.5612356662750244,1.122052788734436,0.2538716793060303,2.3175907135009766,-1.7952163219451904,0.15162965655326843,3.568950653076172,-2.0605788230895996,0.8799821138381958,-0.03880473971366882,0.4406338036060333,-0.04550393670797348,1.3814916610717773,2.976893901824951,-1.913320541381836,0.23434865474700928,-1.7996788024902344,1.3495060205459595,0.6818854808807373,-1.6606359481811523,1.5278478860855103,2.2580208778381348,1.9226243495941162,-0.9816240072250366,-1.2049025297164917,-0.16831094026565552,1.1994678974151611,1.6823313236236572,-2.0321216583251953,0.7090831995010376,-0.8238934874534607,-2.464704751968384,1.164400339126587,3.294126033782959,1.687018632888794,1.0528382062911987,2.8834893703460693,-0.35245534777641296,-0.42531293630599976,-0.9853190183639526,-1.3277521133422852,1.4095717668533325,1.015852689743042,0.6450669765472412,-3.2168476581573486,-0.1715562641620636,1.991694450378418,-0.828397810459137,2.161043167114258,8.659722222222221,-5.138888888888889,8.659722222222221,0.0,172.08599999999998,167.046,171.94496549,48.0,0.0,-2.6666666238888897e-08,54.6641243869299,4.5,3.8262788435780526,6.929075200814071,2.0,0.7477225575051661,2.2431676725154985,0.4685557720282968,1.4056673160848905,0.0,0.0,0.0,0.0,1.2897402597402596,22.814802967741738,8.289740259740261,173.3696064507468,75.383895696549,30.19766676495148,0.0,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,30.19766676495148,45.5609316292978,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.78682320550495,0.0,0.0,7.822697123132171,53.58402978068082,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,146.42,7.822697123132171,0.0,0.0,48.69061817792835,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.659722222222221,0.0,24.28472222222222,0.0,0.0,0.0,0.0,0.0,0.0,-5.138888888888889,0.0,8.0,5.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,-4.2228,22.8069,-4.0100107 +2353,DB14482,Sodium ascorbate,[Na+].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO,198.106,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.977658748626709,-0.26923587918281555,-1.0688846111297607,-8.012394905090332,-1.9292583465576172,4.6491522789001465,-0.17796406149864197,-14.429409980773926,-13.0844144821167,1.7586199045181274,17.42852020263672,-0.01626446843147278,-12.800692558288574,6.873951435089111,-2.6449477672576904,-1.0265803337097168,6.215552806854248,-5.333592414855957,12.704339027404785,17.63187599182129,-4.3259148597717285,13.589344024658203,-4.386298656463623,9.044726371765137,0.4337223470211029,2.4437785148620605,-10.202655792236328,-1.199358582496643,-20.268381118774414,-8.952332496643066,3.294614315032959,-10.75999641418457,9.24866008758545,5.8126115798950195,-6.162530899047852,2.9131836891174316,-4.452950477600098,-4.310632228851318,-4.305458068847656,-2.46798038482666,1.0157712697982788,6.945180892944336,-2.2893872261047363,-5.4667277336120605,-12.0750150680542,-11.193614959716797,-2.077488422393799,3.1289279460906982,4.8964691162109375,1.687090516090393,-8.072829246520996,1.5464451313018799,9.858487129211426,-2.7483091354370117,5.874691486358643,-4.282282829284668,-2.516401767730713,20.4613037109375,-6.891780853271484,-6.112648010253906,8.291487693786621,-0.9069606065750122,-2.3930206298828125,6.010862350463867,22.26223373413086,-6.865924835205078,3.005035638809204,1.5890893936157227,13.757942199707031,8.1796293258667,-3.034785747528076,6.568002223968506,8.536373138427734,-0.024500906467437744,1.2356284856796265,-7.326670169830322,-9.639199256896973,4.130126953125,-0.5984207987785339,-8.517050743103027,-1.548206090927124,-8.359374046325684,-15.502071380615234,0.002069704234600067,12.66539478302002,6.651580333709717,4.389891147613525,4.46105432510376,-6.4280548095703125,-3.8947741985321045,-4.792987823486328,3.2778844833374023,10.295768737792969,-1.46439528465271,2.95009708404541,-13.421086311340332,10.817471504211426,7.401939868927002,-1.2774162292480469,13.218805313110352,10.812083333333334,-1.480462962962963,10.812083333333334,0.0,198.106,191.04999999999995,198.014032224,68.0,0.0,1.439999617800105e-06,237.2789758159165,9.300964908321225,6.928192977457263,8.928192977457265,5.574586062669973,3.176364907997298,3.176364907997298,2.288688567542124,2.288688567542124,1.4556888410580218,1.4556888410580218,0.809007694501173,0.809007694501173,-0.27,12.73,4.825091729729479,2.3518208702418018,95.73392937514575,25.162972533162872,12.207932775496605,5.759164871656176,0.0,0.0,35.52659132055978,0.0,4.794537184071822,0.0,0.0,0.0,5.759164871656176,0.0,6.606881964512918,59.51479574984262,5.969305287951849,0.0,0.0,0.0,12.207932775496605,6.606881964512918,11.518329743312352,0.0,0.0,34.66381342744864,0.0,0.0,0.0,40.10370221248348,9.53140013787187,0.0,0.0,11.518329743312352,0.0,0.0,0.0,110.05000000000001,36.30244977127372,9.901064578912528,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,4.736862953800049,15.319582184522117,4.25300925925926,0.0,10.492445200302342,36.785193688586546,0.0,-3.202268518518517,0.0,-2.9503703703703708,-0.7113425925925925,0.0,0.5,13.0,3.0,6.0,0.0,1.0,1.0,0.0,0.0,0.0,6.0,3.0,7.0,2.0,0.0,0.0,0.0,1.0,-5.601099999999997,32.627399999999994,-3.7110534 +2354,DB14483,Calcium ascorbate,[Ca++].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-],390.3100000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.580307960510254,3.81331205368042,-3.997159481048584,-11.795343399047852,5.860096454620361,5.262979030609131,0.11420172452926636,-24.292163848876953,-9.955659866333008,3.993480920791626,18.746736526489258,-1.6817550659179688,-18.469799041748047,9.959559440612793,-8.89163589477539,-2.0562596321105957,12.077291488647461,-12.983757019042969,16.41785430908203,16.169475555419922,-12.936962127685547,21.093658447265625,-15.112373352050781,9.263177871704102,0.9356589317321777,15.499348640441895,-6.289914608001709,3.8836777210235596,-28.486797332763672,-20.334196090698242,2.471906900405884,-2.020277500152588,5.716313362121582,8.867006301879883,-7.137988567352295,6.066035270690918,-7.0643229484558105,-23.557220458984375,-8.005504608154297,3.7252140045166016,9.53604793548584,8.93624210357666,-1.5296989679336548,-2.941678047180176,-17.84657859802246,-12.675741195678711,-1.2554283142089844,10.19091796875,0.5681772232055664,5.386186122894287,-8.25554370880127,-0.6495825052261353,13.81287670135498,-4.548136234283447,3.525170087814331,-10.864434242248535,-17.067415237426758,40.63210678100586,-0.47170987725257874,-14.248967170715332,7.047120571136475,-8.539749145507812,-6.265684604644775,8.858738899230957,23.830278396606445,-12.927253723144531,-2.2281293869018555,4.210290431976318,24.224538803100586,18.985965728759766,-5.049384593963623,9.8848295211792,7.64899206161499,0.012806281447410583,-14.274042129516602,-14.634323120117188,-14.830046653747559,2.074404716491699,-3.9296607971191406,-8.499223709106445,0.7117035388946533,-21.11549949645996,-21.429256439208984,1.7821844816207886,22.071958541870117,9.609346389770508,2.438920021057129,6.168238162994385,-14.382404327392578,-12.973013877868652,-6.503269672393799,3.2283897399902344,8.461402893066406,-1.275634765625,12.327455520629883,-19.242616653442383,14.359200477600098,19.142242431640625,-4.2656474113464355,26.34963607788086,10.812083333333334,-1.480462962962963,10.812083333333334,0.0,390.3100000000001,376.19800000000015,390.0111168679999,136.0,0.0,4.430769140307695e-07,520.4429237045329,18.60192981664245,12.563492736101074,14.771861902337179,11.14917212533995,6.352729815994596,6.352729815994596,4.577377135084245,4.577377135084245,2.911377682116044,2.911377682116044,1.6180153890023472,1.6180153890023472,-1.2802597402597404,23.719740259740263,10.011356388892606,5.344594603058858,169.3883497401881,50.32594506632574,24.41586555099321,11.518329743312352,0.0,0.0,49.67684508206932,0.0,9.589074368143644,0.0,0.0,0.0,11.518329743312352,0.0,13.213763929025836,59.91501943446938,49.67684508206932,0.0,0.0,0.0,24.41586555099321,13.213763929025836,23.036659486624703,0.0,0.0,10.213054789681411,0.0,0.0,0.0,117.94563893113263,19.06280027574374,0.0,0.0,23.036659486624703,0.0,0.0,0.0,220.09999999999997,72.60489954254744,19.802129157825057,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,9.473725907600098,30.63916436904423,8.50601851851852,0.0,20.984890400604687,73.57038737717309,0.0,-6.404537037037034,0.0,-5.900740740740742,-1.422685185185185,0.0,0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+2355,DB14484,Magnesium ascorbate,[Mg++].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO.[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO,374.53700000000015,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,4.910869598388672,-0.42994287610054016,-2.348576068878174,-17.808185577392578,-4.182117938995361,10.577873229980469,-0.41726693511009216,-31.977949142456055,-29.187807083129883,3.807706832885742,39.975276947021484,0.3791503310203552,-28.9030704498291,15.628724098205566,-6.394186496734619,-2.339087963104248,14.631839752197266,-12.298041343688965,29.87689208984375,39.3785514831543,-9.86208724975586,30.398616790771484,-10.185400009155273,21.214365005493164,0.5721417665481567,5.5633158683776855,-23.189817428588867,-2.488715648651123,-45.22138595581055,-19.772436141967773,7.9173126220703125,-25.52144432067871,20.6872501373291,13.238468170166016,-13.292911529541016,7.0388078689575195,-10.717281341552734,-9.705591201782227,-9.548901557922363,-5.737189292907715,1.9720757007598877,15.978866577148438,-5.74867582321167,-12.41707706451416,-26.60918617248535,-25.465299606323242,-4.617154598236084,7.218773365020752,11.26661491394043,3.832749366760254,-19.15290069580078,3.410600185394287,22.136552810668945,-5.529175281524658,13.349233627319336,-9.6698637008667,-5.280060291290283,45.35860824584961,-16.11272621154785,-13.674779891967773,18.915586471557617,-2.256451368331909,-4.567663669586182,14.005228996276855,50.363525390625,-16.10843849182129,6.693662643432617,2.72708797454834,30.793500900268555,19.19863510131836,-6.173374176025391,14.447627067565918,20.06072998046875,0.10632258653640747,3.14707350730896,-16.493911743164062,-22.08333396911621,9.732068061828613,-1.7085909843444824,-18.752239227294922,-3.0968871116638184,-18.8043270111084,-35.94659423828125,-0.1545354425907135,28.527807235717773,15.292309761047363,10.910151481628418,9.952150344848633,-14.943182945251465,-8.831259727478027,-10.741782188415527,7.4061408042907715,23.592914581298828,-2.899627685546875,6.8368940353393555,-30.934804916381836,23.950485229492188,17.773971557617188,-2.7314605712890625,30.57950210571289,10.812083333333334,-1.480462962962963,10.812083333333334,0.0,374.53700000000015,360.4250000000001,374.0335675879999,136.0,0.0,4.4307691403076953e-07,520.4429237045327,18.60192981664245,12.563492736101075,13.977706298474171,11.149172125339948,6.352729815994596,6.352729815994596,4.577377135084248,4.577377135084248,2.911377682116044,2.911377682116044,1.6180153890023463,1.6180153890023463,-1.7737662337662339,23.226233766233765,9.642566823582312,5.099542635516276,155.54247755306017,50.32594506632574,24.41586555099321,11.518329743312352,0.0,0.0,34.99140227814348,0.0,9.589074368143644,0.0,0.0,0.0,11.518329743312352,0.0,13.213763929025836,59.91501943446938,34.99140227814348,0.0,0.0,0.0,24.41586555099321,13.213763929025836,23.036659486624703,0.0,0.0,10.213054789681411,0.0,0.0,0.0,103.26019612720678,19.06280027574374,0.0,0.0,23.036659486624703,0.0,0.0,0.0,220.1,72.60489954254744,19.802129157825057,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,9.473725907600098,30.63916436904423,8.50601851851852,0.0,20.984890400604684,73.57038737717309,0.0,-6.404537037037034,0.0,-5.9007407407407415,-1.422685185185185,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+2356,DB14485,Zinc ascorbate,[Zn++].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO.[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO,415.6220000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,4.940722465515137,-0.44289007782936096,-2.3436384201049805,-17.750991821289062,-4.18192195892334,10.54987621307373,-0.3909350335597992,-31.953296661376953,-29.18025779724121,3.7579121589660645,40.00446701049805,0.42030197381973267,-28.907793045043945,15.582974433898926,-6.421565532684326,-2.380985736846924,14.705731391906738,-12.310110092163086,29.907329559326172,39.368812561035156,-9.878657341003418,30.426422119140625,-10.20677375793457,21.216144561767578,0.574460506439209,5.5989155769348145,-23.149072647094727,-2.523009777069092,-45.18807601928711,-19.794008255004883,7.972424507141113,-25.51922035217285,20.666397094726562,13.251462936401367,-13.315521240234375,7.091818809509277,-10.801616668701172,-9.703794479370117,-9.553056716918945,-5.7096710205078125,1.9579293727874756,15.934908866882324,-5.707352638244629,-12.388569831848145,-26.616064071655273,-25.51555824279785,-4.523280143737793,7.172381401062012,11.28573226928711,3.8962836265563965,-19.145586013793945,3.421534776687622,22.09653091430664,-5.515903472900391,13.386240005493164,-9.729235649108887,-5.243722438812256,45.405765533447266,-16.12302589416504,-13.665297508239746,18.999216079711914,-2.2435033321380615,-4.570724010467529,14.048778533935547,50.317195892333984,-16.124515533447266,6.641550064086914,2.7078633308410645,30.803936004638672,19.21759796142578,-6.188492774963379,14.504748344421387,20.059879302978516,0.1358538269996643,3.2347006797790527,-16.476783752441406,-22.127113342285156,9.769816398620605,-1.686347484588623,-18.73101043701172,-3.1005308628082275,-18.733139038085938,-35.941497802734375,-0.08743301779031754,28.516244888305664,15.345440864562988,10.941408157348633,9.857978820800781,-14.971951484680176,-8.859105110168457,-10.712313652038574,7.344092845916748,23.638151168823242,-2.880143642425537,6.850201606750488,-30.891948699951172,23.917078018188477,17.796875,-2.7705962657928467,30.57716178894043,10.812083333333334,-1.480462962962963,10.812083333333334,0.0,415.6220000000002,401.5100000000002,413.97766808799986,136.0,0.0,4.4307691403076953e-07,520.4429237045327,18.60192981664245,12.563492736101075,15.530620569089296,11.149172125339948,6.352729815994596,6.352729815994596,4.577377135084248,4.577377135084248,2.911377682116044,2.911377682116044,1.6180153890023463,1.6180153890023463,-1.9166233766233771,23.083376623376623,9.536426678979339,5.029418638577203,152.15590978752874,50.32594506632574,24.41586555099321,11.518329743312352,0.0,0.0,31.416579474775,0.0,9.589074368143644,0.0,0.0,0.0,11.518329743312352,0.0,13.213763929025836,79.3929883333407,11.938610575903699,0.0,0.0,0.0,24.41586555099321,13.213763929025836,23.036659486624703,0.0,0.0,10.213054789681411,0.0,0.0,0.0,80.20740442496698,38.54076917461504,0.0,0.0,23.036659486624703,0.0,0.0,0.0,220.1,72.60489954254744,19.802129157825057,0.0,19.477968898871303,0.0,0.0,0.0,0.0,0.0,9.473725907600098,30.63916436904423,8.50601851851852,0.0,20.984890400604684,73.57038737717309,0.0,-6.404537037037034,0.0,-5.9007407407407415,-1.4226851851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+2357,DB14486,Niacinamide ascorbate,NC(=O)C1=CN=CC=C1.[H]C(O)(CO)[C@@]1([H])OC(=O)C(O)=C1O,298.251,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-15.120794296264648,-2.7501487731933594,-2.455125570297241,-9.212133407592773,-0.25535696744918823,6.269166946411133,3.3362581729888916,-17.39157485961914,-15.399354934692383,6.4788641929626465,12.32726764678955,4.666679859161377,-15.204821586608887,16.492088317871094,1.1414259672164917,-5.591196537017822,11.666192054748535,0.5025737285614014,14.7514066696167,27.022035598754883,-1.6511868238449097,13.309849739074707,-6.518123149871826,3.366450071334839,-3.959033966064453,-0.9349347352981567,-15.583525657653809,0.4577414095401764,-21.983598709106445,-10.748964309692383,-2.7616310119628906,-18.991249084472656,10.180000305175781,12.371376991271973,0.2802031338214874,5.092858791351318,-10.469182968139648,-13.285089492797852,-4.823683261871338,-1.0864773988723755,7.160338401794434,16.17892074584961,6.27833890914917,-3.1053247451782227,-8.537371635437012,-7.048290729522705,2.452727794647217,10.662897109985352,2.4735054969787598,-5.323766231536865,-2.6075477600097656,3.804318428039551,16.001026153564453,-7.558661937713623,10.792865753173828,-14.233467102050781,-6.626854419708252,30.5893497467041,-13.406460762023926,-8.935211181640625,0.48858770728111267,-4.797131061553955,-5.941575050354004,2.030562400817871,20.40875244140625,-14.22689437866211,7.877702236175537,4.968620300292969,8.04935073852539,19.52158546447754,-11.445256233215332,6.8969597816467285,2.68721604347229,1.1289575099945068,-9.803123474121094,-8.99415397644043,-9.070534706115723,-0.9670470952987671,-5.321115970611572,-7.148791790008545,-1.25650155544281,-11.295303344726562,-25.2755184173584,10.594419479370117,21.463855743408203,9.79928207397461,2.6344120502471924,9.612712860107422,-6.07255744934082,-6.478806018829346,-11.222268104553223,-3.812011957168579,15.387743949890137,-2.2088451385498047,8.556525230407715,-21.11117935180664,14.963260650634766,11.109886169433594,-5.310452461242676,13.913531303405762,10.532445200302343,-1.417962962962963,10.532445200302343,0.4415740740740739,298.251,284.139,298.080100788,114.0,0.0,2.187499949580152e-07,543.7967405111327,15.991199352633217,10.70937151440531,10.70937151440531,9.879116515310285,5.699061555692706,5.699061555692706,3.9156293781196747,3.9156293781196747,2.422057014500973,2.422057014500973,1.3312892315515819,1.3312892315515819,-2.6500000000000004,16.404495912806542,7.217371590630582,4.159500189505227,118.46945800442668,30.89664001032505,6.103966387748303,11.86313125940448,11.666344601007681,0.0,5.969305287951849,9.77851570501903,4.794537184071822,0.0,0.0,0.0,12.13273413692322,12.393687143226153,12.170333456209914,34.752046901306514,11.876485017303356,0.0,4.9839785209472085,5.733667477162185,12.207932775496605,6.606881964512918,41.608202515158716,0.0,0.0,5.733667477162185,0.0,0.0,0.0,56.1013878576229,9.53140013787187,0.0,10.357988675768818,36.04475102346172,0.0,0.0,0.0,163.2,42.209629500625226,9.589074368143644,0.0,0.0,5.563451491696996,0.0,6.196843571613076,18.329577708536295,0.0,9.720841474747257,26.15977705652501,4.31550925925926,0.0,24.620685941043085,35.04547146636432,5.37694444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+2358,DB14487,Zinc acetate,[Zn++].CC([O-])=O.CC([O-])=O,183.47799999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.31670865416526794,0.1241895854473114,-0.45716243982315063,0.7844046950340271,1.879917860031128,2.368985414505005,0.5109192728996277,-0.7471446394920349,-0.4658629894256592,1.6074202060699463,2.5792829990386963,-0.5746167898178101,-4.879733562469482,2.9056003093719482,-1.1121420860290527,0.6918163895606995,0.10191480815410614,-1.1272437572479248,4.139881134033203,5.431937217712402,-0.656380295753479,-0.401358425617218,-0.8038095831871033,2.547421455383301,-1.6620233058929443,1.7281419038772583,-1.1814724206924438,1.0907989740371704,-3.9805173873901367,-1.3490562438964844,-1.7719686031341553,-1.5327205657958984,2.6921842098236084,-0.9233593940734863,2.8816845417022705,0.38386136293411255,-2.2365736961364746,-3.548213243484497,0.4301394820213318,-2.3498141765594482,2.3573124408721924,1.4439245462417603,-0.4761098027229309,-6.0467681884765625,-3.8294339179992676,0.34476929903030396,2.6719439029693604,3.9065229892730713,0.10119468718767166,1.4092990159988403,-1.1460031270980835,-1.489551067352295,3.6365580558776855,2.670133352279663,3.9175796508789062,-0.006760299205780029,-4.011909484863281,6.054202079772949,-1.8740274906158447,2.59228777885437,2.6971230506896973,-1.3421850204467773,0.8626406788825989,-0.8956636786460876,2.6859242916107178,-0.30878913402557373,-0.10025910288095474,0.03441673517227173,0.7364784479141235,6.519681453704834,-0.9223182201385498,-0.6064768433570862,-1.3664579391479492,3.7582881450653076,-1.6925066709518433,-2.7662429809570312,1.488929271697998,1.1924692392349243,1.9125242233276367,-1.0539277791976929,-0.07338354736566544,-1.7658772468566895,-5.0423197746276855,1.7711904048919678,3.2380411624908447,3.177159547805786,1.7148014307022095,2.4473326206207275,-2.1014387607574463,-1.9436888694763184,-1.2596760988235474,0.37934622168540955,1.6278274059295654,0.6105913519859314,-1.641057014465332,-7.438147068023682,0.025778766721487045,2.5171473026275635,-2.735435962677002,5.094010353088379,8.88888888888889,-1.0833333333333333,8.88888888888889,0.0,183.47799999999998,177.42999999999998,181.955750872,48.0,0.0,-7.199999951999999e-08,70.56842503028855,7.154700538379252,5.340099943042,8.307227776030219,3.4641016151377544,1.8164965809277263,1.8164965809277263,0.9831632475943929,0.9831632475943929,0.0,0.0,0.0,0.0,-0.4366233766233767,15.82703548971657,10.526729326258295,1227.9443401938975,65.63474827159301,19.802129157825057,0.0,0.0,0.0,0.0,19.477968898871303,0.0,0.0,0.0,0.0,0.0,13.847474399381248,11.938610575903699,0.0,39.28009805669635,11.938610575903699,0.0,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.938610575903699,29.067043267014945,0.0,13.847474399381248,0.0,0.0,0.0,0.0,80.25999999999999,11.938610575903699,0.0,0.0,19.477968898871303,0.0,13.847474399381248,0.0,0.0,0.0,0.0,19.802129157825057,0.0,0.0,17.77777777777778,17.77777777777778,0.0,-2.1666666666666665,0.0,0.0,1.9444444444444442,0.0,0.5,9.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-2.490099999999999,21.36199999999999,-9.215036 +2359,DB14488,Ferrous gluconate,[Fe++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,446.1390000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-9.930204391479492,14.406876564025879,1.4619988203048706,-3.3378305435180664,-6.561172008514404,0.02473236620426178,17.80613899230957,-10.215935707092285,-19.138263702392578,6.747445583343506,29.064611434936523,15.783029556274414,-17.63226318359375,36.634788513183594,-13.113716125488281,-1.1981269121170044,15.332180976867676,-8.794197082519531,22.287506103515625,32.32648468017578,-16.554658889770508,9.05213737487793,-11.053750991821289,0.6910037994384766,-13.649626731872559,2.442392110824585,-5.3906168937683105,-3.067600965499878,-45.89244842529297,-12.984109878540039,5.033304691314697,-16.596233367919922,2.9730701446533203,2.23747181892395,12.943129539489746,6.728489398956299,-29.24112892150879,-11.196310043334961,0.870154857635498,-30.630998611450195,10.45047378540039,33.12067413330078,-8.422410011291504,-19.29483413696289,-26.553617477416992,11.226601600646973,18.90787124633789,31.1579647064209,1.611702799797058,12.106916427612305,-6.724623203277588,3.4196856021881104,2.350755214691162,15.908232688903809,25.09967803955078,-13.4209566116333,-14.220686912536621,43.67431640625,-9.993204116821289,7.884284973144531,11.1709566116333,-20.151878356933594,13.383935928344727,-6.845165729522705,36.456336975097656,-10.288999557495117,19.06560516357422,-1.440662145614624,12.850698471069336,34.6694450378418,-14.546891212463379,6.204288482666016,16.171703338623047,8.72753620147705,-12.482307434082031,-21.449569702148438,-7.144316673278809,15.35837459564209,3.3554399013519287,-3.9306209087371826,8.426581382751465,-10.449588775634766,-50.18965530395508,7.807644844055176,46.21178436279297,24.695552825927734,6.425897598266602,22.61237144470215,-11.318857192993164,-18.97160530090332,-9.128490447998047,-1.3727138042449951,17.083538055419922,22.871135711669922,4.310344219207764,-41.91080856323242,13.897297859191895,23.830852508544922,-14.33565616607666,48.371822357177734,9.97975954270597,-2.3090740740740747,9.97975954270597,0.0,446.1390000000001,423.9630000000002,446.03589288399985,162.0,2.0,-4.114285611122452e-07,384.90193466266584,21.187716254269354,13.491698223338412,14.595882806456464,11.825580040243,6.9083900810560435,6.9083900810560435,4.989959415588782,4.989959415588782,2.9923597852822192,2.9923597852822192,1.3235980338330515,1.3235980338330515,-0.9405194805194803,30.775905736531943,15.036826214640982,10.84077046189065,162.2089149383819,70.8674031062321,48.83173110198641,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929533,87.93608125863778,11.938610575903699,0.0,0.0,0.0,48.83173110198641,13.213763929025836,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,125.04937955532303,26.6577525205493,0.0,0.0,0.0,0.0,0.0,0.0,282.55999999999995,73.98410560691595,19.802129157825057,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,51.06527394840705,0.0,0.0,19.95951908541194,106.87420162509449,0.0,-3.9505744520030217,0.0,-16.15694444444445,-1.726201814058956,0.0,0.8333333333333334,27.0,10.0,14.0,0.0,0.0,0.0,0.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+2360,DB14489,Ferrous succinate,[Fe++].[O-]C(=O)CCC([O-])=O,171.91699999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,4.834784507751465,-1.5323524475097656,-1.5932844877243042,1.1159855127334595,2.355544328689575,2.515953302383423,-1.5791988372802734,-1.8428276777267456,-0.3150501251220703,3.1350955963134766,0.9761651158332825,-3.1533610820770264,-2.3828539848327637,-1.5476192235946655,-2.8926656246185303,-2.5224251747131348,-0.17067775130271912,3.9078969955444336,3.9046473503112793,3.0203397274017334,-2.241659641265869,2.0025198459625244,-1.741039752960205,1.4592275619506836,1.0800814628601074,3.121180534362793,-2.210299253463745,-2.393338680267334,-1.005783200263977,-1.819064974784851,-5.800178050994873,0.010644078254699707,4.375155925750732,2.270573854446411,4.994996070861816,2.1721994876861572,-1.138015627861023,-1.3084936141967773,-0.23123955726623535,-3.968475341796875,2.689943790435791,2.1411774158477783,0.4996780455112457,-3.327810764312744,-1.916487216949463,0.3171294629573822,3.578296184539795,1.330525279045105,2.015908718109131,0.6236814260482788,0.4646818935871124,-0.9450500011444092,5.129813194274902,4.179787635803223,1.3811930418014526,-2.2895917892456055,-6.029144287109375,3.945706367492676,-4.446544170379639,0.8070303201675415,0.4883343577384949,1.721738576889038,0.18711604177951813,1.455683708190918,3.9761428833007812,-3.6378378868103027,-0.3700988292694092,-2.849893808364868,3.8603591918945312,6.4142866134643555,-3.8936357498168945,1.1378272771835327,-0.6181595325469971,3.4501779079437256,-0.9512969255447388,-3.1798667907714844,-4.289121150970459,-2.647042751312256,4.403616905212402,-1.728346347808838,1.788830041885376,1.7051770687103271,-5.788883209228516,1.6045986413955688,6.198359489440918,3.030287265777588,2.619962692260742,0.9928961992263794,1.3130724430084229,-3.8173060417175293,-0.41074976325035095,3.399972915649414,1.0151519775390625,3.416111946105957,-4.367422580718994,-6.641638278961182,0.5353925228118896,6.31059455871582,0.297427773475647,5.40388822555542,9.501527777777778,-1.3664814814814814,9.501527777777778,0.0,171.91699999999997,167.88499999999996,171.945896108,52.0,2.0,0.0,97.13526283059372,6.568914100752346,4.4007601148218205,5.504944697939872,3.625897657686229,2.0236033621142733,2.0236033621142733,1.2440169358562925,1.2440169358562925,0.5332482904638629,0.5332482904638629,0.2041241452319315,0.2041241452319315,-0.5405194805194806,11.281469595146255,5.5935381120150796,11.180022645909135,62.34120934771969,19.802129157825057,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,12.841643245852019,11.938610575903699,0.0,36.87080731023071,11.938610575903699,0.0,0.0,0.0,12.841643245852019,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.938610575903699,26.6577525205493,0.0,12.841643245852019,0.0,0.0,0.0,0.0,80.25999999999999,24.780253821755714,19.802129157825057,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.003055555555555,19.003055555555555,0.0,-2.7329629629629624,0.0,-0.9398148148148153,0.0,0.0,0.5,9.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,3.0,0.0,0.0,0.0,0.0,-2.7360999999999995,19.247999999999994,-3.94551 +2361,DB14490,Ferrous ascorbate,[Fe++].[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O.[H][C@](O)(CO)[C@@]1([H])OC(=O)C([O-])=C1[O-],406.07700000000017,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-12.056087493896484,-1.3175373077392578,1.5537018775939941,-4.266793727874756,-0.682410717010498,1.603163480758667,10.521578788757324,-16.888534545898438,-17.586397171020508,9.178067207336426,22.34042739868164,6.033850193023682,-20.05187225341797,22.042314529418945,1.1100274324417114,0.30771031975746155,11.755080223083496,-12.987992286682129,23.09834861755371,35.32941818237305,-6.3153462409973145,14.388047218322754,-9.506646156311035,6.836117267608643,6.8316874504089355,0.7163160443305969,-12.227415084838867,-0.28282630443573,-29.745031356811523,-16.565101623535156,-3.76208233833313,-17.213136672973633,11.34860610961914,9.535882949829102,0.40111711621284485,9.220756530761719,-14.197240829467773,-16.423669815063477,-3.457048177719116,-4.358038425445557,14.941710472106934,25.49128532409668,-0.9534806609153748,-13.612516403198242,-20.14490509033203,-7.302719593048096,10.771048545837402,11.741341590881348,0.16127724945545197,4.640672206878662,-6.171572208404541,13.138320922851562,14.97362995147705,-3.517779588699341,11.953673362731934,-12.053703308105469,-17.13326072692871,39.42744064331055,-7.102387428283691,-13.809751510620117,9.299149513244629,-9.062765121459961,-0.8614846467971802,-1.8332114219665527,33.00214767456055,-18.179834365844727,7.1417107582092285,4.394857883453369,13.649369239807129,18.16759490966797,-15.80599594116211,9.034943580627441,13.174230575561523,0.29688242077827454,-12.10167407989502,-12.15626335144043,-13.29738712310791,3.8044040203094482,-0.15996630489826202,-8.047319412231445,8.093108177185059,-15.940865516662598,-32.60445785522461,3.4230289459228516,22.057947158813477,9.030989646911621,11.692601203918457,11.46674633026123,-7.3384318351745605,-16.727615356445312,-8.04994010925293,0.18455025553703308,15.367515563964844,2.4229917526245117,9.393832206726074,-20.516677856445312,11.395190238952637,18.94025230407715,-3.6473755836486816,27.27556037902832,10.749583333333334,-1.5324074074074077,10.749583333333334,0.0,406.07700000000017,391.96500000000015,405.9834633879999,142.0,2.0,4.430769140307695e-07,520.4429237045329,18.60192981664245,12.2099393455078,13.314123928625852,11.14917212533995,6.352729815994596,6.352729815994596,4.578884123501045,4.578884123501045,2.9141363248156087,2.9141363248156087,1.6239455150207618,1.6239455150207618,-2.020519480519481,22.97948051948052,9.459410551670764,4.978651048225904,149.86820201718464,50.32594506632574,18.31189916324491,11.86313125940448,5.759164871656176,0.0,29.007288728309355,0.0,9.589074368143644,0.0,0.0,5.759164871656176,5.759164871656176,0.0,13.213763929025836,76.98369758687505,11.938610575903699,0.0,0.0,0.0,24.41586555099321,13.213763929025836,23.036659486624703,0.0,0.0,10.213054789681411,0.0,0.0,0.0,80.20740442496697,36.1314784281494,0.0,0.0,23.036659486624703,0.0,0.0,0.0,220.1,72.60489954254744,19.802129157825057,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,9.473725907600098,30.63916436904423,8.50601851851852,0.0,20.962390400604686,73.55816515495087,0.0,-6.453148148148146,0.0,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+2362,DB14491,Ferrous fumarate,[Fe++].[H]\C(=C(\[H])C([O-])=O)C([O-])=O,169.90099999999995,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.0070486068725586,2.9446890354156494,-3.674407720565796,2.2444255352020264,2.8390581607818604,3.6022729873657227,-1.1630151271820068,-1.3806836605072021,-9.709800720214844,0.5592434406280518,0.6409251093864441,-2.522489547729492,-5.0607500076293945,8.95126724243164,1.1386897563934326,-2.3123066425323486,1.1725763082504272,7.630314826965332,4.132087707519531,8.683835983276367,-2.4056787490844727,2.7129852771759033,-1.5287878513336182,4.751262187957764,0.2744975686073303,6.518592834472656,-8.952445030212402,-4.590410232543945,-7.493207931518555,-4.112491607666016,-2.559053897857666,-2.375619888305664,6.982545375823975,-5.853365421295166,4.794124126434326,0.3730912208557129,-3.252242088317871,-12.999898910522461,1.8482613563537598,-6.085891246795654,0.4926750063896179,8.092350006103516,-2.079603433609009,0.7436557412147522,-11.168142318725586,-0.4092729687690735,12.180398941040039,6.268448829650879,-1.9604209661483765,2.9115617275238037,-1.2884719371795654,-5.0562262535095215,-0.20508572459220886,2.6450705528259277,13.995832443237305,-0.9877548217773438,-3.7214605808258057,8.302230834960938,-8.343629837036133,-2.4703726768493652,-3.1473278999328613,-3.321190595626831,-4.019527912139893,0.28742432594299316,8.034218788146973,0.3655622899532318,4.690147399902344,-9.753156661987305,3.4521851539611816,5.956043243408203,-6.150053977966309,2.0331380367279053,5.067012786865234,5.034515380859375,-4.523251533508301,-1.9814121723175049,-4.109395503997803,3.0197508335113525,5.00969123840332,-1.8300048112869263,3.9964847564697266,-3.170793056488037,-8.333436965942383,5.335213661193848,10.415115356445312,6.59178352355957,8.948042869567871,7.464025497436523,-5.301835060119629,-4.254315376281738,-1.4582102298736572,-2.997530937194824,7.4342780113220215,4.164207458496094,0.6900928616523743,-14.10161018371582,-1.5794363021850586,2.693070650100708,-6.107510566711426,12.414134979248047,9.414722222222222,-1.5470370370370372,9.414722222222222,0.0,169.90099999999995,167.88499999999996,169.930246044,50.0,2.0,0.0,123.50306161549236,6.568914100752346,4.141247090827978,5.24543167394603,3.625897657686229,1.7271801834506855,1.7271801834506855,0.971404520791032,0.971404520791032,0.35549886030924216,0.35549886030924216,0.1360827634879544,0.1360827634879544,-0.8005194805194806,11.05803756451417,5.338379429935821,11.036463459740895,61.651606315535425,19.802129157825057,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,12.152040213667762,0.0,11.938610575903699,36.87080731023071,11.938610575903699,0.0,0.0,0.0,0.0,0.0,12.152040213667762,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.938610575903699,26.6577525205493,0.0,0.0,12.152040213667762,0.0,0.0,0.0,80.25999999999999,11.938610575903699,19.802129157825057,0.0,17.068678152405656,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.829444444444444,18.829444444444444,0.0,-3.094074074074074,0.0,0.7685185185185182,0.0,0.0,0.0,9.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,2.0,0.0,0.0,0.0,0.0,-2.9601000000000006,19.153999999999996,-3.7375245 +2363,DB14496,Sodium molybdate,[Na+].[Na+].[O-][Mo]([O-])(=O)=O,205.91599999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.6544641256332397,0.16894960403442383,-0.9609922766685486,0.8240804672241211,1.0547879934310913,1.2470678091049194,0.31098610162734985,-0.2957766056060791,-1.1063121557235718,1.1953474283218384,0.20238597691059113,-0.8401193022727966,-0.05373721569776535,0.7483915090560913,-0.23067080974578857,-1.0801268815994263,0.1533750593662262,0.2834357023239136,0.007589820772409439,1.9372962713241577,0.39005982875823975,0.6335615515708923,0.6396021246910095,0.920287013053894,-0.7834655046463013,0.13422450423240662,0.4853205978870392,1.1491059064865112,-2.83434796333313,-1.776406168937683,-1.878707766532898,-1.3136111497879028,0.8038737773895264,-0.3566897511482239,0.1286504864692688,0.05069174990057945,-2.8267300128936768,-1.2509965896606445,-2.494877576828003,-1.3482789993286133,0.17405571043491364,2.0015745162963867,1.369153618812561,0.8755197525024414,-1.6280277967453003,1.8178681135177612,1.4618803262710571,1.7135854959487915,-2.572113275527954,-0.06693127006292343,0.6596009731292725,0.16019748151302338,2.3427233695983887,0.12828949093818665,2.5907411575317383,0.7734012603759766,0.5698623657226562,1.9808127880096436,0.14341002702713013,0.915899932384491,0.9332425594329834,-0.009874634444713593,0.2340761423110962,-0.9443777799606323,2.374561071395874,-0.8073632717132568,-0.6336524486541748,0.34734755754470825,-0.09880884736776352,1.1004115343093872,0.19661013782024384,1.6546540260314941,0.3309728801250458,-0.22377438843250275,-0.606372058391571,-0.7473686933517456,0.9345363974571228,-1.0638618469238281,-0.20490697026252747,-0.4092361629009247,0.09011160582304001,-0.6955850124359131,-1.7284828424453735,0.07899854332208633,3.649174690246582,0.2807512581348419,0.016235753893852234,1.3905307054519653,-1.5442485809326172,-0.5494357943534851,0.2888737618923187,-0.11998941004276276,0.9334725141525269,0.17562565207481384,-0.7997784614562988,-3.1304492950439453,0.5719024538993835,0.6290196180343628,0.42226073145866394,0.4763489067554474,8.6275,-6.02,8.6275,0.0,205.91599999999997,205.91599999999997,207.86460524000003,32.0,0.0,-7.999999835000003e-08,92.8582023226588,4.5,4.041241452319316,10.048222619553693,2.0,0.6666666666666669,3.944053188733078,0.40824829046386324,2.4152294576982407,0.0,0.0,0.0,0.0,2.208311688311688,16.09684137968157,6.330139420733686,64.87541098181516,88.59776630628264,0.0,0.0,0.0,0.0,0.0,90.17599396562868,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.17599396562868,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.63433619822196,0.0,0.0,0.0,0.0,23.541657767406715,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,16.746543654139362,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,14.314878246273448,34.51,-6.02,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-8.610100000000001,1.373,-3.322092 +2364,DB14498,Potassium acetate,[K+].CC([O-])=O,98.14199999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0026299129240214825,-0.002165451180189848,0.002650606445968151,-0.002957011340186,9.704865806270391e-05,0.002001248300075531,0.0021514499094337225,0.004462165292352438,-0.0021865342278033495,-0.002126310020685196,-0.0014205732150003314,0.0026395563036203384,0.001458301325328648,-1.5663283193134703e-05,-0.004617831204086542,0.004450593609362841,0.0003407015756238252,-0.004094481468200684,-0.002145024947822094,-0.0004808962985407561,-0.002955933101475239,-0.0015364192659035325,0.0044671655632555485,-0.0028847092762589455,0.002400045283138752,0.0044673290103673935,-0.0030647043604403734,-0.00041017078910954297,0.0007259690901264548,0.003178002778440714,0.0008796186884865165,0.0013738541165366769,-0.00212971237488091,0.003978669177740812,0.0010973814642056823,-0.00401301309466362,-0.0028285030275583267,-0.003336372785270214,-0.0034198060166090727,-8.227576472563669e-05,-0.0036429616156965494,-0.00029992638155817986,0.001999539788812399,-0.003789188340306282,0.002222081646323204,0.003948412835597992,0.0026086592115461826,0.004549477715045214,-0.001663996372371912,-0.002498945686966181,0.001166611211374402,0.0031543495133519173,-0.004664964508265257,0.002795951906591654,0.004688062705099583,-0.0037490734830498695,-0.0032458684872835875,6.210538413142785e-05,-0.001644063275307417,0.004042665474116802,-0.002829673234373331,0.003596931928768754,-0.0013238037936389446,0.00419252272695303,-0.0027147377841174603,0.001971653662621975,0.00026021621306426823,0.004918625112622976,-0.001539508462883532,-0.0025146775878965855,-0.0019246815936639905,-0.001580535201355815,-0.004833392333239317,0.0043691243045032024,-0.0010211572516709566,-0.004010659642517567,0.0031887192744761705,0.002410277258604765,0.0019141355296596885,0.004456212744116783,-0.0009192710858769715,-0.004970646928995848,0.004931439179927111,-0.0026093237102031708,0.00020054512424394488,-0.004002173896878958,-3.8748574297642335e-05,-0.004362085834145546,-0.00010931624274235219,0.0008219928713515401,-0.001458540791645646,-0.004110872279852629,0.0035307432990521193,0.004128710366785526,0.00025381645536981523,-0.0012493155663833022,0.0038642853032797575,-0.004572929814457893,0.0016017670277506113,0.004433988127857447,8.88888888888889,-1.0833333333333333,8.88888888888889,0.0,98.14199999999998,95.11799999999998,97.977011016,24.0,0.0,0.0,30.629190483090685,3.5773502691896257,3.3164965809277263,6.439602206545387,1.7320508075688772,0.9082482904638631,0.9082482904638631,0.49158162379719644,0.49158162379719644,0.0,0.0,0.0,0.0,1.1063636363636364,9.442594280354415,5.106363636363636,40.2550657062595,72.98251368982852,9.901064578912528,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,6.923737199690624,5.969305287951849,0.0,61.28559948519916,5.969305287951849,0.0,0.0,0.0,6.923737199690624,0.0,0.0,0.0,0.0,56.491062301127336,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,6.923737199690624,0.0,0.0,0.0,0.0,40.129999999999995,5.969305287951849,0.0,0.0,51.38453490628663,0.0,6.923737199690624,0.0,0.0,0.0,0.0,9.901064578912528,0.0,0.0,8.88888888888889,8.88888888888889,0.0,-1.0833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+2365,DB14499,Potassium sulfate,[K+].[K+].[O-]S([O-])(=O)=O,174.259,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.272855281829834,0.06376659870147705,-0.6302913427352905,1.449331521987915,1.5303614139556885,1.701207160949707,0.6739891171455383,-1.5421918630599976,-3.1238532066345215,1.7217459678649902,0.6380662322044373,-2.1588234901428223,-3.9155588150024414,2.1035544872283936,-2.3335816860198975,0.3166097402572632,1.4756534099578857,1.7266390323638916,3.237553119659424,0.7574214935302734,-0.6906149983406067,1.8403210639953613,0.7728252410888672,0.2902369499206543,-0.8179652690887451,1.7451636791229248,-1.479365348815918,1.3968902826309204,-2.612560987472534,-0.12890124320983887,-2.577204704284668,-0.8831228017807007,0.36075252294540405,0.21221740543842316,1.7058889865875244,-1.274627923965454,0.836709201335907,-2.276613712310791,0.48083969950675964,-1.1859679222106934,0.49263250827789307,1.5161497592926025,-3.7074310779571533,-0.9357974529266357,-2.0105433464050293,1.2771968841552734,4.198620796203613,3.1012144088745117,-0.0015840530395507812,0.08229133486747742,-0.3852384686470032,-3.022334337234497,1.3935399055480957,0.7290675044059753,4.293758392333984,-0.05384230613708496,-1.9633853435516357,4.9853596687316895,-2.161818027496338,0.43354499340057373,-0.13364307582378387,-2.0259528160095215,-0.5759283900260925,0.601542592048645,2.6218981742858887,-0.6906783580780029,0.6212739944458008,-2.10402512550354,1.7540903091430664,3.9868054389953613,0.8225762248039246,0.9723798036575317,1.844137191772461,1.7069988250732422,-0.14688892662525177,-4.013733386993408,1.2662745714187622,-0.27399197220802307,0.06234997510910034,-0.3844844102859497,0.1349826455116272,-0.24135074019432068,-5.282671928405762,1.895340919494629,4.367005348205566,1.2934287786483765,1.5236570835113525,3.114455223083496,-0.08340039849281311,-1.533198356628418,-1.369167685508728,-1.0602869987487793,1.8317596912384033,0.18297079205513,-0.03467530012130737,-4.27812385559082,0.500237762928009,1.906474232673645,-1.805330753326416,2.0974948406219482,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,174.259,174.259,173.87914284000001,32.0,0.0,-7.999999835000003e-08,92.8582023226588,4.5,4.041241452319316,11.103949284482363,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,3.142727272727272,16.61797655370104,7.2521038263715,47.22701668178935,126.85131194245274,9.105499747380728,0.0,0.0,0.0,0.0,102.76906981257326,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,120.29236654428291,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,102.76906981257326,0.0,0.0,0.0,17.523296731709664,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-7.329999999999999,10.4746,-3.0540733 +2366,DB14500,Potassium,[KH],40.106,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.004927782341837883,-0.0030001166742295027,-0.0039347149431705475,-0.0026627532206475735,0.003769294824451208,0.0003300548705738038,-0.0026497237849980593,-0.00127408339176327,0.003202557098120451,0.0012297180946916342,-0.0028410207014530897,-0.003208661451935768,0.0033622882328927517,-0.0027389570605009794,-0.004982994869351387,-0.004568272270262241,-0.0018821140984073281,0.0005531161441467702,-0.001243258360773325,-0.0008234890410676599,0.003053366905078292,-0.00409993901848793,0.0011746564414352179,-0.003165652509778738,-0.0023100734688341618,0.0040013669058680534,-0.0011090429034084082,0.004889718722552061,0.0021185127552598715,0.00337140541523695,0.0012720046797767282,-0.0016029728576540947,0.003291319590061903,-0.003638905705884099,-0.00045106574543751776,0.0030660235788673162,-0.002605884103104472,0.0032724651973694563,-0.0019902950152754784,-0.004592413082718849,0.0029052800964564085,0.0014900739770382643,0.0005438255611807108,0.0029777749441564083,0.004232305102050304,0.004026972223073244,0.0004714969836641103,-0.002190415747463703,-0.0037356324028223753,0.0015982392942532897,-0.00010435252625029534,-0.0018727590795606375,0.00028058927273377776,0.0041426303796470165,0.002365809865295887,0.00025592808378860354,0.0025955711025744677,-0.0032640204299241304,0.0011401469819247723,-0.0005291481502354145,-0.0039103953167796135,0.002876864979043603,-0.00230799219571054,0.00020374823361635208,-0.003660932881757617,0.003036829875782132,0.0016231911722570658,-0.0028682828415185213,0.0030114667024463415,0.0028177695348858833,-0.0005957720568403602,-0.0035859872587025166,-0.001873588771559298,0.0042555853724479675,0.0007945513352751732,0.00497827772051096,0.0029887177515774965,0.0017198127461597323,-0.004161654971539974,0.003313629887998104,0.0012872173683717847,-0.004828678909689188,0.0009079836891032755,0.0017455315683037043,0.0018701781518757343,0.0033395024947822094,0.0006193998269736767,-0.0024990534875541925,-0.0027388245798647404,0.002653104718774557,-0.0006054086261428893,-0.002385664964094758,0.004533431027084589,0.003910932224243879,0.0007707626791670918,-0.004189441911876202,-0.0031892152037471533,-0.002393338130787015,0.0035309328231960535,0.0015320839593186975,0.0,0.0,0.0,0.0,40.106,39.098,39.971531712,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.6363636363636362,2.6363636363636362,0.2474747474747474,0.08080808080808087,50.29104245526629,0.0,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.38453490628663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.6485000000000001,7.148999999999999,-3.9099398 +2367,DB14501,Ferrous glycine sulfate,[Fe++].NCC([O-])=O.NCC([O-])=O.OS(O)(=O)=O,302.04200000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.9618820548057556,-3.8005592823028564,-0.7424765229225159,-1.053503394126892,-2.3163647651672363,2.9138996601104736,0.289628267288208,-2.76723051071167,-1.187635898590088,1.8236607313156128,-3.234396457672119,5.149360656738281,-10.530739784240723,14.782562255859375,-4.798757553100586,-3.150200605392456,7.120361804962158,7.511960983276367,16.602054595947266,3.803215265274048,-2.714545726776123,-0.5279405117034912,0.583368182182312,4.852827548980713,-4.138005256652832,8.048574447631836,-2.1793570518493652,-0.044237539172172546,-7.1284308433532715,-1.9001765251159668,-7.473466873168945,0.12595105171203613,-3.168017625808716,-3.128016233444214,4.296156883239746,-3.949397325515747,0.14891767501831055,-9.448957443237305,3.0324039459228516,-5.315092086791992,-1.269608497619629,3.1575546264648438,-4.657966613769531,1.3091508150100708,-6.785049915313721,5.121692180633545,10.049344062805176,4.710573673248291,7.338044166564941,2.4179534912109375,-2.309706449508667,-1.2183310985565186,5.388973236083984,1.8449690341949463,9.649099349975586,0.0869060754776001,-4.739871025085449,11.972293853759766,-4.96713924407959,2.9644887447357178,-2.969613552093506,-3.419590950012207,-3.104705333709717,2.236124277114868,9.781095504760742,-5.411224842071533,4.549220085144043,-7.240119934082031,2.1721277236938477,13.872426986694336,-1.3861708641052246,7.234116077423096,7.344313144683838,4.609734535217285,-1.8547606468200684,-10.602231979370117,-3.8867928981781006,4.277279376983643,1.6625596284866333,-0.1900465488433838,-0.7647563219070435,-1.285900592803955,-14.562091827392578,2.8287153244018555,15.367301940917969,13.66623592376709,-0.05981177091598511,2.7358081340789795,-8.73320484161377,-9.63763427734375,-5.863239765167236,-2.9072763919830322,1.3162028789520264,1.6678369045257568,-2.7953553199768066,-15.123258590698242,-0.02349981665611267,1.9515693187713623,3.089780330657959,9.671273231506348,9.131944444444445,-4.666666666666666,9.131944444444445,0.0,302.04200000000003,291.96200000000005,301.95072378,98.0,2.0,-6.545454514214875e-08,255.7628977173992,13.068914100752346,7.674632715592579,9.595313879638356,6.540111220059324,3.0385816480454437,4.435545058052331,1.600098663156877,2.4957655368303207,0.33333333333333337,0.33333333333333337,0.0,0.0,-0.7505194805194808,24.467420024107785,14.249480519480516,188.2809228150383,101.66452668709822,31.26946411214942,0.0,0.0,0.0,0.0,27.467678734055262,9.105499747380728,0.0,8.417796984328938,0.0,0.0,0.0,13.08951281182515,11.938610575903699,54.39410404194038,22.337611157553305,0.0,0.0,11.46733495432437,0.0,13.08951281182515,0.0,0.0,0.0,21.68038974400578,0.0,0.0,0.0,42.551420119438504,37.056753102198904,0.0,0.0,0.0,0.0,0.0,0.0,206.89999999999998,22.337611157553305,0.0,0.0,30.15819096423081,0.0,0.0,0.0,0.0,0.0,11.46733495432437,37.32542588953471,31.583333333333336,0.0,18.26388888888889,18.26388888888889,9.018518518518519,-2.4351851851851847,0.0,0.0,-0.7777777777777781,-4.666666666666666,0.5,16.0,6.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,4.0,12.0,2.0,0.0,0.0,0.0,0.0,-5.265299999999998,42.300200000000004,-4.087067 +2368,DB14502,"Sodium phosphate, dibasic",[Na+].[Na+].OP([O-])([O-])=O,141.958,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.18902063369750977,0.8980908393859863,-0.16174450516700745,0.5458981990814209,0.31838762760162354,0.6106056571006775,0.9732820391654968,-0.7998838424682617,-0.6622854471206665,-0.8766451478004456,1.3389184474945068,0.4104052186012268,-1.138055443763733,1.2682995796203613,-1.1919329166412354,-1.4318149089813232,0.35550767183303833,1.0920987129211426,2.546942710876465,0.8978079557418823,-0.8494406938552856,0.7740016579627991,0.5088038444519043,0.3903213441371918,0.2257084846496582,0.156916081905365,-1.4322142601013184,-1.096291184425354,-2.1124072074890137,-1.186187505722046,-0.5359867811203003,-1.92376708984375,1.3407200574874878,-0.24019677937030792,1.0779838562011719,0.28990089893341064,-0.3358250558376312,-1.4678146839141846,0.7773775458335876,-1.1913068294525146,0.1495969593524933,1.2955703735351562,-1.2104401588439941,0.6921320557594299,-1.8862249851226807,-0.6678552627563477,1.4119594097137451,0.9159414768218994,0.3368365168571472,0.6332956552505493,-0.16624127328395844,-1.1588873863220215,0.8444689512252808,0.09374593198299408,1.7116007804870605,-1.3887419700622559,0.23409849405288696,2.5655312538146973,-1.687805414199829,0.5820561647415161,-0.07278256118297577,0.40946823358535767,-0.08459030091762543,1.0284531116485596,2.279266357421875,-1.320579171180725,0.12769988179206848,-1.4552159309387207,1.009977102279663,0.24331411719322205,-1.21425461769104,1.0492751598358154,1.8250538110733032,1.4622029066085815,-0.7022171020507812,-0.7847239971160889,-0.22192439436912537,0.7870119214057922,1.4599082469940186,-1.7456530332565308,0.5518009066581726,-0.6994799375534058,-1.769559621810913,0.7749514579772949,2.39839506149292,1.242901086807251,0.8805441856384277,2.069491386413574,-0.1853334605693817,-0.21891918778419495,-0.6691520810127258,-1.0914740562438965,1.0512957572937012,0.6937821507453918,0.555293083190918,-2.239874839782715,-0.2778462767601013,1.4399960041046143,-0.5372442603111267,1.5945680141448975,8.659722222222221,-5.138888888888889,8.659722222222221,0.0,141.958,140.95,141.940783702,32.0,0.0,-7.999999807500004e-08,55.82538384566007,4.5,4.119172062391505,9.01359925339142,2.0,0.7477225575051661,2.2431676725154985,0.4685557720282968,1.4056673160848905,0.0,0.0,0.0,0.0,2.11,16.0500971282087,6.233304562268803,68.00461153163673,85.13342008991997,19.245283093188753,0.0,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,78.35985515840463,7.822697123132171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.90139527072083,0.0,0.0,7.822697123132171,4.893411602752475,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,83.41999999999999,7.822697123132171,0.0,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.659722222222221,0.0,24.28472222222222,0.0,0.0,0.0,0.0,0.0,0.0,-5.138888888888889,0.0,7.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,-8.1846,9.8253,-3.391547 +2369,DB14505,Sodium borate,[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2,201.22099999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.8269622325897217,0.46033185720443726,-3.628023386001587,4.8415069580078125,-1.876197099685669,-2.35986328125,4.738776206970215,-3.0830793380737305,-6.460221767425537,0.30043840408325195,7.541362285614014,-2.5142734050750732,-2.6888108253479004,11.138670921325684,2.283080577850342,3.0363609790802,-1.5092413425445557,-1.119170069694519,6.285282611846924,9.978679656982422,-8.18431568145752,3.981570243835449,-2.0178029537200928,1.951308250427246,1.8007537126541138,-2.8791394233703613,-3.522205352783203,1.1059670448303223,-6.140738487243652,-6.480865001678467,0.21081401407718658,-4.735914707183838,1.266140341758728,-4.126040935516357,-2.268059253692627,3.404188871383667,-8.180301666259766,-4.034429550170898,9.294716835021973,-7.062801837921143,1.5193692445755005,0.5467439293861389,-1.6821584701538086,1.244677186012268,-6.311611175537109,-6.961963653564453,-0.20942464470863342,3.0498180389404297,3.5108797550201416,-3.4334888458251953,5.113430500030518,-0.37581804394721985,-3.412079334259033,0.7568647265434265,6.590851783752441,-0.4559982717037201,-2.004188060760498,3.6635289192199707,2.129415273666382,2.2426488399505615,3.334702253341675,-4.758660316467285,-2.580185890197754,-2.0118093490600586,6.829972267150879,2.9868664741516113,2.239305019378662,0.08327797055244446,-0.7696549892425537,4.8888840675354,-4.751791000366211,-0.011267319321632385,5.791274547576904,6.8999762535095215,-0.4178118109703064,-2.683870553970337,-1.7822277545928955,7.115685939788818,-0.24241064488887787,7.585691452026367,-1.7804170846939087,-1.2234033346176147,-5.11421012878418,8.550164222717285,-0.16763268411159515,2.18103289604187,3.009276866912842,0.24655869603157043,-2.6107184886932373,1.6785773038864136,-2.3506388664245605,0.8011748790740967,3.3322389125823975,3.2073121070861816,-3.592754602432251,-4.693851470947266,0.4136803448200226,0.49261927604675293,-4.853924751281738,1.6329705715179443,10.480185185185185,-1.7303240740740742,10.480185185185185,0.0,201.22099999999998,201.22099999999998,201.9811625,56.0,0.0,7.199999124000108e-07,123.91819347961558,7.8449349826912425,7.167139110005546,11.167139110005547,5.237183443017882,2.82842712474619,2.82842712474619,1.8351143558190235,1.8351143558190235,1.1111111111111116,1.1111111111111116,0.7102093312663488,0.7102093312663488,1.9797402597402582,14.979740259740257,6.538085211402464,4.1528743802228245,120.05566794722453,32.90731172138522,0.0,0.0,0.0,0.0,88.39942149995662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,92.0218837866011,29.284849434740778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.16261721534786,0.0,0.0,0.0,29.284849434740778,22.859266571253215,0.0,0.0,0.0,0.0,0.0,0.0,92.27000000000001,29.284849434740778,10.048045150132006,0.0,59.11457206521587,0.0,0.0,0.0,0.0,0.0,22.859266571253215,0.0,21.87527777777778,0.0,0.0,20.96037037037037,0.0,0.0,0.0,0.0,0.0,-6.002314814814816,0.0,13.0,0.0,7.0,0.0,2.0,2.0,0.0,0.0,0.0,7.0,0.0,13.0,0.0,0.0,2.0,2.0,2.0,-10.235200000000003,28.441000000000003,-2.7435427 +2370,DB14506,Lithium hydroxide,[Li+].[OH-],23.948,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0026109053287655115,0.002309445757418871,0.0038062825333327055,0.004800782538950443,-0.004399532917886972,-0.0004943745443597436,-0.002254611114040017,-0.003749685827642679,-0.0036841225810348988,0.0021552431862801313,0.004822300747036934,-0.003626688150689006,0.0005646814242936671,0.00031959140324033797,0.004230858292430639,-0.002059339312836528,-0.0043528079986572266,-0.003725315211340785,0.00020693200349342078,0.002517405664548278,-0.004265385214239359,-0.0008628260111436248,-0.0033837174996733665,0.0021365201100707054,0.0033607722725719213,-0.0032562080305069685,0.0038618145044893026,-0.0026221931912004948,0.0036617410369217396,0.001983912428840995,-0.0013820701278746128,-0.002375022042542696,-0.003586207050830126,-0.0005730363191105425,0.0002463597047608346,-0.0013105046236887574,0.003943310584872961,-0.002782668685540557,0.0047593205235898495,-0.003938482608646154,0.004655153024941683,0.0013706549070775509,0.004839339293539524,-0.0028041950426995754,0.0008204894256778061,0.0032677508424967527,0.003250816371291876,0.002794177969917655,-0.004219770431518555,-0.0006168033578433096,0.0018585026264190674,-0.0012903694296255708,0.003261429024860263,-0.003977339249104261,-0.002439427888020873,0.0006325359572656453,-0.003004977246746421,0.0002473971981089562,-0.0017098524840548635,0.0032033363822847605,0.00026140434783883393,0.004508138634264469,0.0012947762152180076,0.0036558888386934996,0.0049896398559212685,0.004700746387243271,0.003570773173123598,-0.004206018056720495,0.0007316422997973859,0.004976536612957716,0.001721376203931868,-0.0016078850021585822,-0.004354882054030895,0.0027920184656977654,0.004768942948430777,-0.0013991888845339417,0.00010110591392731294,-0.002274394268169999,0.0033201922196894884,0.0013928439002484083,-0.0004373832780402154,-0.0010631921468302608,0.0031250775791704655,0.0023250437807291746,-0.004080796614289284,0.0035700907465070486,-0.003424931550398469,0.0016825203783810139,-0.0038749827072024345,-0.0042610568925738335,0.0031150258146226406,-0.0025863051414489746,-0.0007943265954963863,-0.003022280056029558,-0.0012304972624406219,-0.0005740883643738925,0.00032692027161829174,-0.001084888936020434,0.00490654306486249,-0.0014638283755630255,0.0,0.0,0.0,0.0,23.948,22.94,24.018744201999997,8.0,0.0,0.0,2.0,0.0,1.4472135954999579,1.4472135954999579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5574025974025973,19.96470580960346,1.5574025974025973,0.3514380121276674,25.14679671425051,5.476191835881363,0.0,0.0,0.0,0.0,18.860603211274622,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.336795047155984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.860603211274622,0.0,0.0,0.0,5.476191835881363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,24.336795047155984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-3.1728,1.9358,-3.8476892 +2371,DB14507,Lithium citrate,[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,209.92199999999997,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,5.054009914398193,4.541965007781982,-6.3110222816467285,2.020022392272949,6.190671443939209,9.98816967010498,1.6836187839508057,2.998483180999756,-17.995975494384766,-1.5918505191802979,-3.650367021560669,-6.439539432525635,-6.607570648193359,12.109521865844727,-0.07639366388320923,-4.835700988769531,4.669349193572998,11.616920471191406,11.65417194366455,13.645500183105469,-8.797781944274902,1.7137352228164673,-0.8978615403175354,5.688835620880127,0.7817801237106323,11.763692855834961,-22.94110870361328,-15.805432319641113,-11.940202713012695,-5.300769329071045,-10.15788459777832,-1.4284662008285522,14.011844635009766,-8.153675079345703,12.253901481628418,-5.055765628814697,-6.751605987548828,-30.252246856689453,2.0206329822540283,-17.72355079650879,-2.7366905212402344,15.78347396850586,1.9618895053863525,-1.8999066352844238,-17.21343231201172,-2.351898193359375,23.36233139038086,11.031397819519043,-1.8402589559555054,5.182994842529297,-10.187880516052246,-8.658634185791016,0.9058214426040649,4.028316497802734,25.044723510742188,1.1699453592300415,-4.889819622039795,15.337735176086426,-12.316658020019531,-3.4613728523254395,-5.828585147857666,-9.885820388793945,-3.06799054145813,4.333948135375977,13.371967315673828,11.878085136413574,5.298550128936768,-19.19345474243164,13.502063751220703,7.612856864929199,-12.116333961486816,-3.9854071140289307,8.771563529968262,8.916718482971191,-5.021389484405518,-11.452837944030762,-10.926021575927734,6.463575839996338,8.53081226348877,-7.884909629821777,1.0713361501693726,-9.565919876098633,-12.522882461547852,7.621020317077637,18.32542610168457,5.912901401519775,15.94875717163086,15.945486068725586,-4.821861267089844,-6.785079479217529,-9.010539054870605,-9.12301254272461,15.816697120666504,13.882822036743164,1.008141279220581,-32.18537139892578,-7.658794403076172,5.10125207901001,-9.847039222717285,20.67910385131836,10.148888888888889,-2.9745370370370363,10.148888888888889,0.0,209.92199999999997,204.88199999999995,210.05154115000002,74.0,0.0,-2.399999741500029e-07,238.5067183824432,10.646264369941973,9.310916900656231,9.310916900656231,5.7763801118468425,3.1125652315146635,3.1125652315146635,2.4166123604999328,2.4166123604999328,1.2535279404122095,1.2535279404122095,0.6843987247003251,0.6843987247003251,0.16220779220779247,25.118906897261866,10.324714628884685,9.392626991452374,127.11815948652524,34.809721131578286,5.601050810983688,0.0,0.0,0.0,56.581809633823866,0.0,0.0,0.0,0.0,0.0,0.0,24.780253821755714,5.969305287951849,91.39153076540218,17.90791586385555,0.0,0.0,0.0,18.442694056835705,0.0,0.0,0.0,0.0,71.90139181834599,0.0,0.0,0.0,28.61549406967994,14.383611552215466,0.0,12.841643245852019,0.0,0.0,0.0,0.0,140.62,36.350609920691255,29.703193736737582,0.0,56.581809633823866,0.0,0.0,0.0,0.0,0.0,0.0,5.106527394840706,0.0,0.0,29.99949074074074,38.92513888888889,-2.9745370370370363,-5.984444444444443,0.0,-2.7156481481481487,0.0,0.0,0.5,16.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,1.0,10.0,5.0,0.0,0.0,0.0,0.0,-14.240600000000002,29.20479999999999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+2372,DB14509,Lithium carbonate,[Li+].[Li+].[O-]C([O-])=O,73.89,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.13532927632331848,-0.03916262462735176,-0.32265549898147583,-0.17893651127815247,-0.11611340939998627,0.12800778448581696,0.19296236336231232,-0.1925179660320282,-0.3272716999053955,0.08516770601272583,0.32289665937423706,0.2599586248397827,-0.3482910692691803,0.7094030380249023,-0.21761956810951233,-0.2040797621011734,0.09222286939620972,0.04037947952747345,0.3403133749961853,0.4586590528488159,-0.33294737339019775,0.23255091905593872,-0.36698824167251587,0.11760762333869934,-0.2369188815355301,-0.10045100748538971,-0.04752432554960251,-0.029714789241552353,-0.6701610088348389,-0.2686058580875397,-0.3390507102012634,-0.354709655046463,0.08980742841959,0.043689973652362823,0.17320606112480164,-0.14768747985363007,-0.2753819227218628,-0.27097031474113464,-0.05439268425107002,-0.5145511627197266,0.2698853611946106,0.24301759898662567,-0.0780215933918953,-0.23271018266677856,-0.4078679382801056,0.2192736119031906,0.2914317846298218,0.2891891598701477,0.048237476497888565,-0.07616890966892242,-0.12728962302207947,-0.17041614651679993,0.23992547392845154,0.4175354540348053,0.502726674079895,-0.20460113883018494,-0.17831990122795105,0.7838027477264404,-0.2337578535079956,0.19838736951351166,0.057717472314834595,-0.21237140893936157,0.08019618690013885,-0.019458625465631485,0.5333174467086792,-0.38708993792533875,0.06598228961229324,-0.2489970624446869,0.2062239646911621,0.45885199308395386,-0.38195669651031494,0.1475473940372467,0.09248824417591095,0.31231364607810974,-0.21662095189094543,-0.27215471863746643,0.11636465787887573,0.1566542387008667,-0.13840007781982422,0.023149050772190094,-0.00040332041680812836,-0.21021457016468048,-0.6873605847358704,0.1950255036354065,0.7467183470726013,0.36032456159591675,0.1608438938856125,0.6482498049736023,-0.19114521145820618,-0.1788138449192047,-0.024722207337617874,-0.24680998921394348,0.33014190196990967,0.12042351067066193,-0.015211918391287327,-0.8072646856307983,0.21200573444366455,0.4857255816459656,-0.28895843029022217,0.4886489510536194,8.333333333333334,-2.333333333333333,8.333333333333334,0.0,73.89,73.89,74.01675296,24.0,0.0,-4.4999999250000016e-08,31.77443751081734,3.5773502691896257,3.7247448713915894,3.7247448713915894,1.7320508075688772,0.6123724356957946,0.6123724356957946,0.25000000000000006,0.25000000000000006,0.0,0.0,0.0,0.0,0.4648051948051947,16.0822633444074,9.074486754416604,248.0951144379524,59.084371684130176,15.007591973753232,0.0,0.0,0.0,0.0,37.721206422549244,0.0,0.0,0.0,0.0,0.0,6.155365629538759,0.0,0.0,52.72879839630247,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.93426121223065,4.794537184071822,0.0,0.0,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.19,6.155365629538759,0.0,0.0,37.721206422549244,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753232,0.0,0.0,8.333333333333334,16.666666666666668,0.0,0.0,0.0,-2.333333333333333,0.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-8.439,5.396,-4.3287473 +2373,DB14512,Mometasone furoate,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl,521.4370000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-39.25765609741211,16.00687599182129,-25.126121520996094,-2.907322883605957,12.308877944946289,4.031136989593506,22.707162857055664,-5.681512355804443,-27.585905075073242,34.03476333618164,53.31878662109375,50.87165451049805,-35.05418395996094,52.75917053222656,-1.6746221780776978,-25.00340461730957,16.77789878845215,22.85802459716797,29.006887435913086,42.058135986328125,2.254645347595215,31.078737258911133,-14.021132469177246,-0.36078527569770813,-8.676024436950684,4.754225254058838,-34.148193359375,6.2736430168151855,-56.01097869873047,-35.04383087158203,-24.74873924255371,-19.99034881591797,-25.458877563476562,-3.7599451541900635,10.282681465148926,16.467880249023438,-16.39781951904297,-58.26054382324219,-27.083070755004883,-43.386470794677734,-0.8845073580741882,23.05632209777832,17.109867095947266,-48.30624008178711,-43.752593994140625,4.757358551025391,41.15080261230469,7.071048259735107,-3.119981288909912,-25.823713302612305,0.07673054933547974,40.85126876831055,29.215219497680664,28.11288070678711,34.43185043334961,-24.180776596069336,-9.909923553466797,77.19322967529297,-11.554000854492188,-2.1747562885284424,-1.9144513607025146,-34.585479736328125,-12.500039100646973,17.37473487854004,40.5212516784668,-39.42402267456055,10.110106468200684,-16.770784378051758,22.62979507446289,58.94795227050781,-21.373342514038086,13.10201358795166,14.067151069641113,11.063138008117676,-46.45224380493164,23.34275245666504,-15.698186874389648,-25.256290435791016,-12.356761932373047,-27.185081481933594,11.701932907104492,-23.109912872314453,-31.415830612182617,15.685992240905762,59.38274002075195,28.742847442626953,-9.126585960388184,26.793533325195312,5.163807392120361,-19.226547241210938,17.715288162231445,-29.288108825683594,28.251846313476562,-3.913888454437256,-19.88593292236328,-27.91362953186035,21.738035202026367,34.02300262451172,-11.183890342712402,22.061016082763672,13.57316059167137,-1.529880821155623,13.57316059167137,0.005566674311084263,521.4370000000004,491.19700000000034,520.1419440399999,188.0,0.0,1.613281683932518,1140.5302305667146,25.388540578131746,20.053420591666725,21.565278483703636,16.452215258716397,12.127302647462855,13.039789604296933,11.06075761607936,11.953436874968382,9.69274088359189,10.860247614429793,8.089280267228803,8.810507366690326,-1.8900000000000001,24.788935827059333,8.05595940883316,3.02437239351207,214.21574807180787,14.260541285694103,0.0,17.167540703713566,5.760247418874442,0.0,5.969305287951849,9.589074368143644,4.794537184071822,0.0,23.20187978046503,32.42033623597502,61.8038729346178,16.747886984954953,23.12130511979881,28.644152837909566,40.73767496114676,0.0,0.0,28.583699077277743,63.033687580949014,5.880003444970339,47.95730940200763,0.0,0.0,0.0,0.0,0.0,23.20187978046503,45.10151551066587,14.325937321943691,28.583699077277743,57.00928269372218,46.61421292018654,0.0,0.0,0.0,93.81,33.37847571691851,19.49013894705617,0.0,47.381280517984855,19.26246486877803,5.573104530069267,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+2374,DB14513,Magnesium,[MgH2],26.320999999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.003392396029084921,0.002049179980531335,-0.0009359900141134858,-0.003825159277766943,-0.00278091081418097,-0.004392889328300953,-0.0009741861140355468,0.0033375334460288286,-0.0024755445774644613,0.00290458626113832,-0.0029494327027350664,0.002786270109936595,0.0021938488353043795,-0.00039420468965545297,0.0038233750965446234,0.00212129601277411,0.0004133501788601279,-0.0034997949842363596,0.0016797964926809072,0.000130341766634956,0.0012446697801351547,0.0005042104749009013,0.004053662531077862,-0.00397074781358242,-0.0006905039772391319,0.0044724238105118275,-0.0036457974929362535,-0.002442255150526762,0.0007432550773955882,-0.0034282233100384474,-0.004794140812009573,3.3331922168144956e-05,-0.0008470680913887918,9.94908987195231e-05,0.0018231193535029888,3.0484989110846072e-05,-0.0025358914863318205,-0.0005279594333842397,-0.002495304448530078,-9.843675070442259e-05,0.0008119065314531326,0.0005286388914100826,0.004620185121893883,-0.004194135777652264,0.0018922644667327404,-0.0018826978048309684,0.003359791822731495,0.0005312344874255359,-0.0005512995994649827,0.0015294260811060667,-0.0011201738379895687,-0.0009573705028742552,-0.004708794876933098,0.0025260031688958406,0.004171496257185936,-0.0032432095613330603,0.0001405049697495997,0.0022244553547352552,0.0016648636665195227,-0.004659312777221203,-0.0029456254560500383,0.004218766465783119,0.001156071200966835,0.004802337847650051,0.0015716979978606105,0.002653391333296895,0.0038512146566063166,0.0047417087480425835,0.0037735311780124903,-0.0022202166728675365,-0.0034983393270522356,0.0007524777902290225,0.0024555916897952557,-0.0013118318747729063,0.00020546141604427248,-0.0025648106820881367,0.004826100077480078,-0.0021270557772368193,0.002517679240554571,-0.0012481673620641232,-0.001852303626947105,-0.0013084866805002093,0.0003373576037120074,0.0041504898108541965,0.001398000749759376,0.004700595047324896,-0.0022717455867677927,-0.0013994842302054167,9.538352605886757e-05,0.0034868388902395964,0.002359380479902029,-8.818464266369119e-05,-0.0035459655337035656,-0.0036531935911625624,-0.0037784669548273087,-0.00022030400577932596,-0.0032202983275055885,-0.0035508081782609224,-0.0011371697764843702,-0.0035329998936504126,0.0,0.0,0.0,0.0,26.320999999999998,24.305,26.000691764,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7662337662337664,1.7662337662337664,0.07131851199647801,1.986572749284613,23.638373567999984,0.0,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.052791702239787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.9162000000000001,8.543999999999999,-3.9812386 +2375,DB14517,Aluminium phosphate,[Al+3].[O-]P([O-])([O-])=O,121.95199999999998,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.08681211620569229,0.10877227038145065,-0.1835472583770752,-0.13922818005084991,0.478473961353302,0.8063367605209351,-0.18943095207214355,0.18294090032577515,-0.6374056339263916,0.7302259206771851,0.580766499042511,0.10289354622364044,-0.6439982652664185,1.082237958908081,-0.025527365505695343,-0.47042879462242126,0.76756352186203,-0.39417967200279236,0.4304392635822296,0.6154000163078308,-0.7313967347145081,-0.35428139567375183,-0.47092869877815247,-0.12430867552757263,-0.782412052154541,-0.9818475246429443,-0.3109903633594513,0.11876396834850311,-2.292595624923706,-0.5376513004302979,-0.14886793494224548,-0.7879912257194519,0.4430254101753235,0.9198184013366699,0.30218812823295593,-0.544442892074585,0.25792282819747925,-0.24168115854263306,-0.06152748316526413,-1.220233678817749,0.3962583541870117,0.24811004102230072,-1.038390874862671,0.08882874995470047,-0.8232564330101013,-0.09924540668725967,1.0211533308029175,0.9551896452903748,0.5794132947921753,-0.7562210559844971,-0.34200671315193176,0.03993094339966774,-0.010440245270729065,0.5410733222961426,1.2154699563980103,-0.6171518564224243,-0.05070308968424797,1.1003323793411255,-1.1058098077774048,-0.2779597043991089,0.11263415217399597,-0.013777956366539001,0.8093963861465454,-0.8119094967842102,0.7029805183410645,0.00016893446445465088,-0.036955252289772034,-0.44857731461524963,1.1834101676940918,0.6356281042098999,-2.0489931106567383,0.0562330037355423,1.2062119245529175,0.6306467056274414,0.12336138635873795,-0.7518874406814575,0.43726474046707153,-0.18327756226062775,0.21304763853549957,-0.44506266713142395,0.34854447841644287,-0.39837485551834106,-1.8473284244537354,0.2950272560119629,0.9230848550796509,0.7997913360595703,-0.5176039338111877,0.858907163143158,-0.32732653617858887,-0.40918368101119995,0.25753551721572876,-0.3224077820777893,0.9943153858184814,0.26191502809524536,0.1130070686340332,-2.039794683456421,0.7378247976303101,1.0188413858413696,-1.5797981023788452,1.0485111474990845,8.54861111111111,-5.388888888888889,8.54861111111111,0.0,121.95199999999998,121.95199999999998,121.93495874000001,32.0,0.0,0.0,53.68367439558378,4.5,2.657557026545036,4.706684755924203,2.0,0.7302967433402215,2.1908902300206647,0.447213595499958,1.341640786499874,0.0,0.0,0.0,0.0,0.6424675324675322,9.812277626838465,2.756182293945471,149.22372724809733,45.18013383648277,19.245283093188753,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,7.822697123132171,0.0,0.0,0.0,0.0,0.0,19.245283093188753,25.18376224273971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.680234808257424,0.0,0.0,7.822697123132171,17.36106511960754,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,86.25,7.822697123132171,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188753,8.54861111111111,0.0,25.645833333333332,0.0,0.0,0.0,0.0,0.0,0.0,-5.388888888888889,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-3.2054,13.3605,-3.949707 +2376,DB14518,Aluminum acetate,[Al+3].CC([O-])=O.CC([O-])=O.CC([O-])=O,204.11399999999995,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.5876718759536743,0.21377870440483093,-0.901864767074585,1.5889781713485718,3.692887306213379,4.700738430023193,0.9814473986625671,-1.4419317245483398,-0.8138498067855835,3.189181089401245,5.032222747802734,-1.1497005224227905,-9.575663566589355,5.483651161193848,-2.1182074546813965,1.3852676153182983,0.10832716524600983,-2.203160047531128,8.106071472167969,10.569175720214844,-1.2589125633239746,-0.9204163551330566,-1.5382694005966187,5.027101516723633,-3.236768960952759,3.3336644172668457,-2.414828300476074,2.1520943641662598,-7.669530391693115,-2.5270302295684814,-3.480661630630493,-2.8994505405426025,5.292538642883301,-1.6678661108016968,5.673712730407715,0.8428515791893005,-4.347015380859375,-6.953376770019531,0.8533379435539246,-4.541560649871826,4.564527988433838,2.7677080631256104,-0.8716105818748474,-11.927366256713867,-7.405969619750977,0.6587614417076111,5.0899224281311035,7.611144065856934,0.14667761325836182,2.757659435272217,-2.237349510192871,-2.941488742828369,7.046078681945801,5.162722587585449,7.6348795890808105,0.06007637828588486,-7.871465682983398,11.667670249938965,-3.629620313644409,5.100388526916504,5.229690074920654,-2.6414191722869873,1.6604466438293457,-1.7179851531982422,5.179715156555176,-0.5467153787612915,-0.20507104694843292,0.16897590458393097,1.4198696613311768,12.683964729309082,-1.7683866024017334,-1.220701813697815,-2.7095987796783447,7.357292175292969,-3.2566535472869873,-5.431740760803223,2.986053943634033,2.3845720291137695,3.798302173614502,-2.106214761734009,-0.16809827089309692,-3.427513837814331,-9.859807014465332,3.3722968101501465,6.264342308044434,6.1953535079956055,3.3397939205169678,4.696987628936768,-4.162896633148193,-3.8440451622009277,-2.535400390625,0.7427117824554443,3.1439712047576904,1.2292336225509644,-3.222121238708496,-14.465713500976562,-0.027890104800462723,4.887961387634277,-5.288759231567383,9.970915794372559,8.88888888888889,-1.0833333333333333,8.88888888888889,0.0,204.11399999999995,195.04199999999994,204.021451638,72.0,0.0,-4.4999999833333336e-08,114.67414136612275,10.732050807568879,7.526840011972805,8.681540550352056,5.196152422706632,2.7247448713915894,2.7247448713915894,1.4747448713915892,1.4747448713915892,0.0,0.0,0.0,0.0,-1.0575324675324678,22.66802621793983,17.147181043199087,782.4247710923046,86.3164044555771,29.703193736737582,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,20.771211599071872,17.90791586385555,0.0,29.703193736737582,35.26898098346309,0.0,0.0,0.0,20.771211599071872,0.0,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,35.26898098346309,14.383611552215466,0.0,20.771211599071872,0.0,0.0,0.0,0.0,120.38999999999999,17.90791586385555,0.0,0.0,17.36106511960754,0.0,20.771211599071872,0.0,0.0,0.0,0.0,29.703193736737582,0.0,0.0,26.666666666666668,26.666666666666668,0.0,-3.25,0.0,0.0,2.916666666666666,0.0,0.5,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,-4.112199999999999,37.797000000000004,-7.1252136 +2377,DB14520,Tetraferric tricitrate 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+2378,DB14527,Chromic 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+2379,DB14528,Chromium gluconate,[Cr+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O,637.4370000000005,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.5420936346054077,15.2793550491333,-8.045710563659668,12.279338836669922,11.615645408630371,-3.097126007080078,16.418960571289062,-14.482553482055664,-10.50890827178955,-16.092391967773438,16.131202697753906,-14.606094360351562,21.24070167541504,14.443378448486328,-33.857688903808594,-10.49161148071289,35.06072998046875,-12.816313743591309,18.87113380432129,17.759727478027344,-38.86272430419922,10.147388458251953,-1.0203596353530884,1.7436656951904297,-24.674898147583008,27.483116149902344,-5.980377674102783,15.655732154846191,-62.856327056884766,-15.354692459106445,10.665640830993652,-20.08087921142578,23.842185974121094,-5.026356220245361,8.938334465026855,22.588857650756836,-24.450489044189453,-30.450010299682617,0.7199629545211792,-16.948196411132812,13.912490844726562,4.873047351837158,-28.064533233642578,-12.533665657043457,-34.273250579833984,-9.158967971801758,43.507625579833984,17.495630264282227,10.484506607055664,18.4162540435791,-19.85213851928711,-27.713653564453125,-7.406368255615234,9.751506805419922,24.619497299194336,-4.330627918243408,-12.031654357910156,62.75749588012695,-11.363280296325684,-0.8739392757415771,29.373043060302734,-3.403510808944702,11.801901817321777,-2.3674700260162354,44.376441955566406,1.8524762392044067,19.964561462402344,-19.117942810058594,33.11865997314453,42.35569381713867,14.66395092010498,1.7129935026168823,35.820831298828125,23.287216186523438,-25.261287689208984,-23.140335083007812,-1.388405680656433,14.575081825256348,-24.098102569580078,-32.247745513916016,23.22757911682129,4.476945877075195,-54.551631927490234,23.802955627441406,43.567771911621094,26.977128982543945,32.5011100769043,12.352068901062012,-33.13542938232422,-34.409393310546875,-13.581242561340332,-14.93281364440918,17.288711547851562,25.89330291748047,-9.401761054992676,-51.637264251708984,25.74114418029785,5.928094863891602,3.123995780944824,45.19088363647461,9.97975954270597,-2.3090740740740747,9.97975954270597,0.0,637.4370000000005,604.1730000000003,637.0919405759998,237.0,3.0,-2.399999968796297e-07,608.1864069648537,31.78157438140403,20.115465539581564,21.39046807217805,17.738370060364502,10.362585121584068,10.362585121584068,7.484939123383174,7.484939123383174,4.488539677923329,4.488539677923329,1.9853970507495782,1.9853970507495782,-1.6575324675324676,45.333900800094675,22.96537416747439,16.569132154694945,234.6092161112765,106.3011046593482,73.24759665297962,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.7285617573943,123.66216977895576,17.90791586385555,0.0,0.0,0.0,73.24759665297962,19.820645893538753,0.0,0.0,0.0,15.319582184522117,0.0,0.0,0.0,187.5740693329845,31.744676671823004,0.0,0.0,0.0,0.0,0.0,0.0,423.84000000000003,110.97615841037393,29.703193736737582,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,76.59791092261058,0.0,0.0,29.93927862811791,160.31130243764176,0.0,-5.925861678004533,0.0,-24.235416666666673,-2.589302721088434,0.0,0.8333333333333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+2380,DB14529,Chromium nicotinate,[Cr+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1,418.3050000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-19.75587272644043,-4.586984634399414,-15.066333770751953,-11.495330810546875,0.5327732563018799,21.694581985473633,2.8163247108459473,-18.745376586914062,-24.81801414489746,11.681713104248047,4.851104736328125,15.17417049407959,-22.043685913085938,25.801433563232422,3.653367519378662,-15.318448066711426,18.661544799804688,21.181249618530273,10.912223815917969,33.928131103515625,-2.0528695583343506,24.222946166992188,-4.5720038414001465,-3.341928720474243,-16.60516929626465,-5.563639163970947,-27.16931915283203,2.5594112873077393,-28.899927139282227,-7.755406856536865,-7.470780372619629,-33.483192443847656,8.556130409240723,22.588293075561523,10.19262409210205,2.7357850074768066,-17.269533157348633,-22.791200637817383,-9.796570777893066,0.6322676539421082,-0.4178726077079773,19.0931453704834,15.45089054107666,6.0311713218688965,-0.6930074691772461,1.2470306158065796,-3.7990176677703857,21.936277389526367,4.992456912994385,-23.032943725585938,3.4228687286376953,-2.8022654056549072,24.901119232177734,-17.09732437133789,22.391313552856445,-31.1925048828125,5.026906490325928,33.63217544555664,-29.327667236328125,-2.8002097606658936,-13.807705879211426,-6.553833484649658,-15.333333969116211,4.979911804199219,14.862916946411133,-15.511263847351074,12.875231742858887,-5.22202730178833,-2.9537193775177,41.6480598449707,-24.35419273376465,6.803188323974609,-9.769561767578125,4.089444160461426,-15.805663108825684,-3.229205846786499,-7.863102436065674,-5.5814690589904785,-13.859766960144043,-7.392044544219971,-8.167097091674805,-11.723258018493652,-37.48835372924805,26.557815551757812,34.71982955932617,23.507909774780273,-2.762894630432129,14.662147521972656,-1.092603325843811,7.743187427520752,-24.43004035949707,-19.524078369140625,17.914073944091797,-9.091192245483398,13.04179573059082,-40.474586486816406,19.77239990234375,9.244830131530762,-9.118528366088867,2.688770055770874,10.049814814814814,-1.1915740740740743,10.049814814814814,0.0,418.3050000000001,406.20900000000023,418.013117604,141.0,3.0,3.8368420771599723e-07,746.580427100757,20.070703332935963,14.12758205002243,15.402584582618914,12.913591357920934,7.255989017443435,7.255989017443435,4.587473634290518,4.587473634290518,2.691717592680826,2.691717592680826,1.4505146390737216,1.4505146390737216,-3.6075324675324674,24.392467532467528,13.577125970680063,9.766425734562786,170.05180467341887,29.703193736737582,0.0,0.0,0.0,0.0,17.36106511960754,14.951935562841626,0.0,0.0,0.0,18.19910120538483,18.19910120538483,53.871415904769435,17.90791586385555,47.06425885634512,17.90791586385555,0.0,14.951935562841626,0.0,0.0,0.0,90.2696183155391,0.0,0.0,15.319582184522117,0.0,0.0,0.0,32.859851426697176,17.36106511960754,0.0,31.07396602730645,73.57926384044812,0.0,0.0,0.0,159.06,17.90791586385555,29.703193736737582,0.0,34.05141959469853,0.0,0.0,55.38016263506328,18.19910120538483,0.0,14.951935562841626,0.0,0.0,0.0,40.90472222222222,30.14944444444444,0.32638888888889017,-3.5747222222222232,8.938888888888888,8.255277777777778,0.0,0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+2381,DB14530,Chromous sulfate,[Cr++].[O-]S([O-])(=O)=O,148.059,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,1.0874919891357422,-0.18375945091247559,-0.3578597903251648,1.3001247644424438,1.3264460563659668,1.4765501022338867,0.4798295199871063,-1.155927300453186,-2.3764419555664062,1.3949888944625854,0.23685532808303833,-1.9097779989242554,-3.061479091644287,1.4545979499816895,-1.7350176572799683,0.32655832171440125,1.1966023445129395,1.47678804397583,2.474396228790283,0.34010040760040283,-0.4615405797958374,1.349458932876587,0.8163722157478333,0.31975966691970825,-0.5989651679992676,1.2795883417129517,-1.294297218322754,0.9386340379714966,-1.9843097925186157,0.16039389371871948,-2.1048505306243896,-0.5319914221763611,0.292511910200119,0.08506922423839569,1.29254150390625,-1.0149226188659668,0.9255486726760864,-1.6989184617996216,0.40098923444747925,-0.6166425943374634,0.5194482803344727,1.1952624320983887,-2.909963846206665,-0.7483131885528564,-1.4052387475967407,0.9692270755767822,3.167940616607666,2.3453006744384766,-0.14594390988349915,-0.03365102410316467,-0.19628217816352844,-2.3444366455078125,1.0919138193130493,0.5210760235786438,3.281601905822754,0.03279586136341095,-1.5547425746917725,3.70412015914917,-1.6653339862823486,0.36507582664489746,0.02382783591747284,-1.6082336902618408,-0.5119614601135254,0.38235312700271606,1.9537630081176758,-0.37211874127388,0.32620036602020264,-1.5815786123275757,1.4236350059509277,3.0951268672943115,0.7804096341133118,0.7587339282035828,1.3298484086990356,1.3134350776672363,0.004998043179512024,-2.973600387573242,0.953974723815918,-0.3326806426048279,0.09384731948375702,-0.3023114800453186,0.16640976071357727,0.003043264150619507,-4.040685176849365,1.5357974767684937,3.304494857788086,0.8793823719024658,1.197279453277588,2.2602431774139404,0.15476824343204498,-1.2860701084136963,-0.9557194113731384,-0.7858788967132568,1.3688206672668457,0.12236601859331131,-0.11242106556892395,-3.2241039276123047,0.3714192509651184,1.2895005941390991,-1.3649275302886963,1.3170926570892334,8.520833333333334,-5.166666666666666,8.520833333333334,0.0,148.059,148.059,147.89223698,36.0,4.0,0.0,90.7164928725825,4.5,2.4494897427831783,4.540988856307387,2.0,0.6666666666666669,2.0,0.40824829046386324,1.2247448713915892,0.0,0.0,0.0,0.0,0.40246753246753236,9.641384264235874,2.554404787861072,314.64616229457266,45.8796955437143,9.105499747380728,0.0,0.0,0.0,0.0,17.36106511960754,8.417796984328938,0.0,0.0,0.0,0.0,0.0,10.399000581649606,0.0,34.88436185131721,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,27.760065701257147,0.0,0.0,0.0,0.0,0.0,0.0,80.25999999999999,10.399000581649606,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,34.083333333333336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.166666666666666,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,-1.3405,10.4746,-4.801816 +2382,DB14533,Zinc chloride,[Cl-].[Cl-].[Zn++],136.296,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.002412992063909769,-0.0018620584160089493,-0.004237808752804995,-0.00042538534034974873,0.003659570124000311,0.003793604439124465,0.004472161643207073,-0.00045847060391679406,-0.002479422837495804,-0.004327199421823025,0.0023065111599862576,0.0027948408387601376,0.0015912974486127496,-0.0034512856509536505,-5.6421387853333727e-05,-0.004210302140563726,0.002367145847529173,-0.00043120881309732795,-0.0023458353243768215,-0.0024224126245826483,0.000937354052439332,-0.0034460488241165876,-0.004509981255978346,0.0032754838466644287,-0.0024884981103241444,-0.0014927544398233294,-0.0015888293273746967,0.0030335031915456057,-0.003634999506175518,-0.002193366875872016,0.004607715643942356,-0.003993305377662182,0.003205155488103628,0.004076635930687189,0.0014919678214937449,-0.0025772545486688614,0.004123349208384752,0.0025053757708519697,0.003843112150207162,0.001245569670572877,-0.003550855675712228,-0.0023860037326812744,0.00220656068995595,-0.003165651112794876,-0.0009244714165106416,-0.0033105378970503807,0.0031897861044853926,0.0011601501610130072,0.00426573446020484,-0.0009397126268595457,-0.003576508956030011,0.0018737157806754112,0.002926666522398591,0.002087059197947383,0.004727860447019339,-0.0013739566784352064,-0.0034552167635411024,0.00416412902995944,0.0012809884501621127,0.0011455734493210912,-0.00039548971108160913,-0.0011106986785307527,-0.004927883855998516,-0.0017858229111880064,-0.0021826012525707483,-0.002273901831358671,-0.002758969319984317,0.0023488402366638184,0.0034118646290153265,0.0005556903779506683,-0.0011307854438200593,0.0005532274954020977,-0.0037407814525067806,0.004515442065894604,0.002361379098147154,0.004979853052645922,0.0043596443720161915,0.001518386765383184,-0.003326763864606619,0.0014160032151266932,0.0034411675296723843,-0.003909299615770578,-0.0018893879605457187,0.0011940367985516787,-0.003795900847762823,-0.00047494706814177334,0.00019364601757843047,0.002907653572037816,0.002185639925301075,-0.003359061200171709,-0.0016226054867729545,0.0035592184867709875,-0.00288915797136724,0.0022934316657483578,-0.002667792374268174,-0.003992620389908552,-0.0011824344983324409,-0.0030318358913064003,0.0032278245780617,0.000392185989767313,0.0,0.0,0.0,0.0,136.296,136.296,133.86684756,16.0,0.0,-0.0,2.7548875021634682,0.0,1.4630357272050019,5.942021452230131,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.2033766233766232,29.785930183784615,10.739457299877465,3.203376623376626,44.5579923075674,24.814066322359952,0.0,0.0,0.0,0.0,19.477968898871303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.29203522123126,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,0.0,19.477968898871303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.29203522123126,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-5.9945,0.0,-3.6932328 +2383,DB14539,Hydrocortisone acetate,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,404.50300000000027,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-15.4970064163208,10.296920776367188,-0.5452712178230286,-2.0227863788604736,-7.914548873901367,2.6524696350097656,29.746917724609375,-5.968696117401123,-20.32891845703125,19.207841873168945,33.328956604003906,34.31623077392578,-5.91145133972168,25.959449768066406,-5.597063064575195,-20.958290100097656,31.678953170776367,18.264766693115234,37.8950309753418,37.89509582519531,20.463455200195312,10.908539772033691,-11.984821319580078,-2.5740344524383545,18.07513427734375,12.952740669250488,-15.155303001403809,15.381056785583496,-55.326271057128906,-28.24726104736328,-32.96683120727539,-13.835877418518066,7.91779899597168,-5.083616256713867,7.185135841369629,14.845746994018555,-29.553789138793945,-25.810935974121094,-3.1006860733032227,-37.53960418701172,15.795435905456543,23.487459182739258,15.628107070922852,-31.814407348632812,-29.223966598510742,21.234268188476562,20.917081832885742,21.46164321899414,-18.750553131103516,-12.428149223327637,4.530750751495361,6.26477575302124,-1.7134195566177368,3.884969711303711,32.116661071777344,13.230915069580078,-16.55187225341797,32.31610107421875,2.6274261474609375,16.188573837280273,7.835517883300781,-18.073139190673828,-16.39739418029785,25.52891731262207,36.295684814453125,-42.235591888427734,12.196643829345703,-10.441725730895996,3.2117104530334473,27.298860549926758,-23.650978088378906,7.90910005569458,10.837210655212402,21.963449478149414,-27.472017288208008,-5.375229835510254,-15.340600967407227,-11.779886245727539,14.477745056152344,-3.691694736480713,12.196905136108398,-22.794187545776367,-32.898826599121094,-9.200675964355469,52.21793746948242,38.342994689941406,-17.31586265563965,39.85713195800781,-22.361709594726562,-10.383899688720703,9.022418975830078,-14.118902206420898,30.97649574279785,9.445208549499512,-27.263092041015625,-2.661728620529175,18.48294448852539,38.42431640625,-20.15513038635254,39.09646987915039,12.870042992779961,-1.5847037456958097,12.870042992779961,0.04129317313345027,404.50300000000027,372.2470000000002,404.219888744,160.0,0.0,1.6546195138211754,786.2375645587604,21.18986996538248,17.57102594829588,17.57102594829588,13.52634667028197,10.837743156350163,10.837743156350163,10.179483013862633,10.179483013862633,8.916186184097066,8.916186184097066,7.43680338860623,7.43680338860623,-1.53,20.731065966955285,6.7413243284082665,2.8579799146049925,171.24162893228393,14.94991774348146,5.601050810983688,12.390126910877857,5.783244946364939,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,19.420578929450514,67.7696584522709,18.759549292013414,6.103966387748303,29.333529295696927,17.535795180681728,0.0,0.0,28.58369907727774,77.42198015828593,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,46.06074913360804,19.120474506015512,28.58369907727774,65.71696295955395,11.64912463690315,0.0,0.0,0.0,100.9,35.47943986695848,24.596666341896878,0.0,28.9519535542459,19.26246486877803,31.256391021773307,6.923737199690624,6.076020106833881,6.923737199690624,6.923737199690624,4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+2384,DB14540,Hydrocortisone butyrate,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,432.55700000000024,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-25.007747650146484,4.849528789520264,4.127251148223877,-16.730802536010742,-4.341789245605469,1.7882615327835083,39.86368942260742,-2.9261345863342285,-25.271207809448242,22.371801376342773,32.6081657409668,29.339570999145508,-5.943181991577148,33.77519226074219,-8.429006576538086,-14.632173538208008,26.263980865478516,14.794452667236328,34.81258773803711,46.28194808959961,15.404210090637207,14.820718765258789,-10.405817031860352,-5.236098289489746,17.83683967590332,16.411928176879883,-19.80008888244629,14.940695762634277,-52.471412658691406,-22.067338943481445,-37.86248779296875,-21.294294357299805,3.347639560699463,-6.638460159301758,-0.11968743801116943,9.49478530883789,-33.035308837890625,-25.540054321289062,-5.811763763427734,-36.37891387939453,19.21291732788086,22.513246536254883,20.542552947998047,-37.95524978637695,-37.17752456665039,23.64236831665039,17.286924362182617,23.849365234375,-18.85191535949707,-12.780264854431152,10.75703239440918,8.439318656921387,6.720546245574951,7.409259796142578,31.961299896240234,15.67990493774414,-4.664918899536133,38.15159225463867,4.419074058532715,22.37157440185547,16.340957641601562,-21.592140197753906,-13.820061683654785,20.962377548217773,32.20206832885742,-41.75236511230469,2.407433032989502,-8.908565521240234,4.491089820861816,32.89524459838867,-25.10051155090332,7.687148094177246,10.619353294372559,26.022708892822266,-27.119312286376953,-7.559173583984375,-12.55000114440918,-12.050586700439453,8.474603652954102,-11.823339462280273,3.5084264278411865,-19.313440322875977,-44.82380676269531,-12.889270782470703,50.333858489990234,42.203636169433594,-10.754469871520996,49.112083435058594,-23.600296020507812,-11.949928283691406,8.656203269958496,-9.882177352905273,27.934789657592773,12.936505317687988,-21.506393432617188,-0.7724583148956299,19.131263732910156,35.78047180175781,-16.427417755126953,33.43971252441406,13.074301779628032,-1.3708611531032169,13.074301779628032,0.032450842991516904,432.55700000000024,396.26900000000023,432.251188872,172.0,0.0,1.725130147003716,816.8298573946398,22.604083527755574,18.985239510668972,18.985239510668972,14.625011644522578,11.906473307033961,11.906473307033961,10.748151710794094,10.748151710794094,9.352597029698394,9.352597029698394,7.935125787276595,7.935125787276595,-1.53,22.656378575603984,7.803378228164466,3.158558491246486,183.97151316107716,14.94991774348146,6.606881964512918,11.384295757348628,5.783244946364939,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,26.344316129141138,74.19048007519692,18.2566337152488,6.103966387748303,29.33352929569692,17.535795180681728,0.0,0.0,28.58369907727774,90.26362340413796,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,46.06074913360804,19.120474506015512,28.58369907727774,78.55860620540597,11.64912463690315,0.0,0.0,0.0,100.9,35.47943986695848,24.596666341896878,0.0,35.3727751771719,25.683286491704038,31.256391021773307,0.0,6.076020106833881,13.847474399381248,6.923737199690624,4.7368629538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+2385,DB14541,Hydrocortisone cypionate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC3CCCC3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,486.6490000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-21.797327041625977,4.034834861755371,-8.637190818786621,-4.9892964363098145,8.70251178741455,7.887373447418213,28.725162506103516,-12.168063163757324,-31.028827667236328,21.83451271057129,28.694915771484375,42.76545333862305,-11.758525848388672,25.879470825195312,-18.638818740844727,-15.691009521484375,34.26268005371094,11.558202743530273,41.87385559082031,46.95328140258789,23.77056884765625,19.612403869628906,-6.132073879241943,-4.6197967529296875,22.580081939697266,17.504011154174805,-27.125490188598633,13.303269386291504,-61.58490753173828,-30.802831649780273,-43.014286041259766,-6.9618377685546875,12.21611213684082,-11.253129959106445,14.669316291809082,17.813112258911133,-32.869651794433594,-32.298011779785156,-9.198936462402344,-39.14362716674805,16.250736236572266,28.394071578979492,18.745492935180664,-37.714473724365234,-29.7117977142334,23.895301818847656,25.30824089050293,26.89311981201172,-25.63271141052246,-28.810306549072266,0.8431585431098938,1.4452177286148071,3.6881186962127686,6.537164211273193,36.593448638916016,4.944297790527344,-13.393900871276855,54.43806076049805,-7.533167362213135,8.63162612915039,13.734660148620605,-6.463111400604248,-23.29580307006836,28.39385414123535,43.326454162597656,-49.29062271118164,7.66709041595459,-2.386239767074585,2.932224750518799,37.96599197387695,-30.978540420532227,14.78725814819336,1.8437880277633667,27.669174194335938,-31.65568733215332,1.2168288230895996,-12.679727554321289,-26.592105865478516,3.543766736984253,-3.3556699752807617,7.244111061096191,-24.149232864379883,-43.648155212402344,-0.5462055206298828,58.85477066040039,48.270263671875,-18.27798843383789,51.664947509765625,-31.759647369384766,-16.687620162963867,12.840067863464355,-9.799407958984375,38.1772346496582,16.04524803161621,-28.05078887939453,-8.536134719848633,20.289823532104492,33.727088928222656,-29.04381561279297,38.22452163696289,13.330520915430501,-1.5883918204627534,13.330520915430501,0.04124269580525075,486.6490000000003,444.31300000000033,486.29813906399994,194.0,0.0,1.2759241874566927,918.1327798431317,25.00986092169139,21.39101690460479,21.39101690460479,16.581989562947797,13.916041418335027,13.916041418335027,12.749067446749008,12.749067446749008,11.10536556380041,11.10536556380041,9.108847806020561,9.108847806020561,-1.53,25.133496084653505,9.09242856006602,4.031774921480177,208.42545046513436,14.94991774348146,5.601050810983688,12.390126910877857,5.783244946364939,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,45.10386542115455,80.10838612135831,18.2566337152488,6.103966387748303,29.333529295696927,17.535795180681728,0.0,0.0,34.50160512343913,109.02317269615138,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,46.06074913360804,19.120474506015512,34.50160512343913,97.3181554974194,11.64912463690315,0.0,0.0,0.0,100.9,22.90325261449371,24.596666341896878,0.0,41.52814080671066,31.60119253786543,32.10410811463005,31.256391021773304,0.0,12.999757306524504,6.923737199690624,4.73686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+2386,DB14542,Hydrocortisone 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+2388,DB14544,Hydrocortisone valerate,[H][C@@]12CC[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,446.58400000000023,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-26.276437759399414,2.504805326461792,2.6325244903564453,-19.22944450378418,2.0886664390563965,5.901805400848389,39.537452697753906,-2.529235363006592,-27.65610122680664,20.96840476989746,31.3552188873291,31.506059646606445,-7.321983337402344,36.310699462890625,-12.133357048034668,-14.17117977142334,27.483592987060547,14.881277084350586,33.43316650390625,47.191436767578125,18.1618595123291,17.89727020263672,-7.258454322814941,-3.2418458461761475,15.549450874328613,16.810890197753906,-20.928842544555664,14.282059669494629,-50.97279357910156,-21.476030349731445,-36.915077209472656,-21.456321716308594,4.014570236206055,-7.890445709228516,0.8196788430213928,8.535436630249023,-33.5440788269043,-23.719623565673828,-6.766515731811523,-36.016483306884766,20.308534622192383,23.302255630493164,22.064937591552734,-39.49397659301758,-36.03291702270508,25.270994186401367,21.4200496673584,25.124141693115234,-19.44700813293457,-14.316853523254395,12.947036743164062,6.25321626663208,10.390237808227539,8.124302864074707,33.90175247192383,14.60599136352539,-4.118130683898926,41.00458908081055,2.7856369018554688,20.336383819580078,15.424246788024902,-17.847270965576172,-14.741049766540527,23.06502342224121,32.770816802978516,-41.84913635253906,5.59622049331665,-5.820804595947266,4.962004661560059,33.98119354248047,-22.519840240478516,7.8592400550842285,7.539832592010498,29.064069747924805,-30.272497177124023,-5.596445560455322,-13.47055435180664,-11.503793716430664,5.4435224533081055,-13.224163055419922,4.522308349609375,-20.040987014770508,-48.76953125,-11.653255462646484,47.3714599609375,44.854408264160156,-11.7621488571167,51.458431243896484,-26.723621368408203,-14.082717895507812,11.92265510559082,-8.997457504272461,29.555374145507812,14.58224868774414,-22.585254669189453,-2.5813920497894287,20.29927635192871,34.62916946411133,-19.330860137939453,34.180213928222656,13.143842674689761,-1.3722783866633077,13.143842674689761,0.03194120111823873,446.58400000000023,408.28000000000026,446.26683893599994,178.0,0.0,1.6965009992258187,832.1737387340507,23.31119030894212,19.69234629185552,19.69234629185552,15.125011644522578,12.40647330703396,12.40647330703396,11.101705101387369,11.101705101387369,9.632927115588304,9.632927115588304,8.052115904638708,8.052115904638708,-1.53,23.622252162905315,8.354773911419034,3.317697483263211,190.3364552754738,14.94991774348146,6.606881964512918,11.384295757348628,5.783244946364939,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,32.76513775206715,74.19048007519692,18.2566337152488,6.103966387748303,29.33352929569692,17.535795180681728,0.0,0.0,28.58369907727774,96.68444502706396,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,46.06074913360804,19.120474506015512,28.58369907727774,84.97942782833198,11.64912463690315,0.0,0.0,0.0,100.9,35.47943986695848,24.596666341896878,0.0,35.3727751771719,25.683286491704038,32.10410811463005,5.573104530069267,0.0,19.92349450621513,6.923737199690624,4.736862953800049,5.98449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+2389,DB14545,Hydrocortisone succinate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,462.53900000000027,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-16.575685501098633,0.8287078142166138,-3.731693744659424,-10.516904830932617,-4.926003932952881,12.748795509338379,31.947982788085938,-7.8241190910339355,-22.287946701049805,23.36854362487793,34.84702682495117,33.76947021484375,-5.483992576599121,25.48773956298828,-11.480400085449219,-18.680673599243164,37.75212860107422,16.80719757080078,39.3020133972168,42.68533706665039,21.860931396484375,20.225479125976562,-6.163714408874512,-3.3530166149139404,24.806346893310547,17.567007064819336,-24.14733123779297,12.436338424682617,-55.62904357910156,-25.286029815673828,-40.408321380615234,-16.133956909179688,11.531476974487305,-10.923432350158691,14.880456924438477,17.220054626464844,-29.99151039123535,-22.1043701171875,-2.2804975509643555,-36.663875579833984,21.76735496520996,27.415163040161133,17.60218620300293,-28.00733757019043,-27.667470932006836,21.89975357055664,25.167646408081055,27.814090728759766,-18.782136917114258,-24.181884765625,0.38834768533706665,7.839132785797119,7.991041660308838,6.924621105194092,35.41634750366211,7.158740997314453,-13.299736976623535,44.66677474975586,-5.125823974609375,8.75839614868164,11.575369834899902,-8.883254051208496,-21.119983673095703,29.133249282836914,43.26123809814453,-39.189918518066406,3.9554247856140137,-5.170511722564697,0.5044001340866089,38.12226486206055,-30.23478889465332,9.943266868591309,4.357996463775635,24.248828887939453,-28.63419532775879,-0.8676962852478027,-18.407611846923828,-21.92605972290039,10.448894500732422,-7.579456806182861,5.804116249084473,-26.076887130737305,-42.739524841308594,-6.999423503875732,62.18056106567383,45.19951629638672,-16.742218017578125,47.783817291259766,-29.116374969482422,-11.811288833618164,3.960726499557495,-12.852275848388672,33.9119987487793,17.22343635559082,-28.183361053466797,-7.731861114501953,16.69952392578125,39.839778900146484,-29.625699996948242,37.7293586730957,13.09185579197371,-1.7120569439195439,13.09185579197371,0.018543036370591626,462.53900000000027,428.2670000000003,462.22536804799995,182.0,0.0,1.5268469592870164,908.0829867909436,24.1814337969452,19.340701396632795,19.340701396632795,15.420193520399325,11.97258088051862,11.97258088051862,10.953648401216935,10.953648401216935,9.416900306138508,9.416900306138508,7.696829233275657,7.696829233275657,-2.06,24.076880952868756,8.307522752755796,3.7506829604239975,192.92726901331693,20.056445138322168,5.601050810983688,12.390126910877857,5.783244946364939,0.0,11.938610575903699,19.178148736287287,0.0,0.0,0.0,19.420578929450514,67.7696584522709,11.83581209232279,18.94560963360032,39.23459387460945,23.50510046863358,0.0,0.0,28.58369907727774,83.33988620444734,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,57.13658181640059,23.915011690087333,28.58369907727774,71.63486900571534,11.64912463690315,0.0,0.0,0.0,138.20000000000002,41.44874515491032,29.3912035259687,0.0,54.63524004594993,12.841643245852019,24.835569398847294,0.0,6.076020106833881,6.923737199690624,6.923737199690624,9.843390348640755,4.973101552096724,0.0,47.49004600541442,31.629016390501143,-1.6818927470094545,-2.204120375123901,0.0,4.296463121568112,3.414052719219618,0.0,0.76,33.0,3.0,8.0,4.0,0.0,4.0,0.0,0.0,0.0,7.0,3.0,8.0,6.0,3.0,0.0,3.0,4.0,2.1972999999999985,115.88540000000006,-2.8085384 +2390,DB14550,Gallium chloride Ga-67,[Cl-].[Cl-].[Cl-].[67Ga+3],173.28720170000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.0006113949348218739,3.18141610478051e-05,0.001110791228711605,-0.0021860154811292887,0.001912697684019804,-0.0029155558440834284,0.002067970810458064,-0.001946992357261479,-0.003917009569704533,-0.0013527714181691408,0.004387596622109413,-0.0007792397518642247,-0.0018286206759512424,0.0033423318527638912,-0.00023210661311168224,-0.00026811400311999023,-0.004157083574682474,-0.004772426560521126,-0.0016555440379306674,0.004328705836087465,0.004709338769316673,-0.004152251407504082,-2.840129855030682e-05,0.002594629069790244,0.0028520142659544945,0.0005773263401351869,-0.0034325923770666122,1.2003482879663352e-05,0.002153814071789384,-0.002758168848231435,-0.001486992696300149,0.0032103601843118668,0.0017560155829414725,-0.0012000720016658306,0.0034156388137489557,0.003902431344613433,-0.00023826552205719054,0.004286952782422304,0.0022140475921332836,0.003659270005300641,-0.004388910252600908,0.0028759222477674484,0.0045258719474077225,-0.003780771978199482,-0.002096874173730612,-0.0048995898105204105,-0.00468424241989851,0.0013567442074418068,0.00020126729214098305,-0.0045442706905305386,-0.00411797221750021,-0.004875837825238705,0.0012584459036588669,0.0008236321154981852,-0.003966507967561483,-0.0029967552982270718,-0.0017782229697331786,-0.0007223332650028169,2.614265395095572e-05,-0.0044674016535282135,0.0019416286377236247,-0.00021738691430073231,0.0004424939106684178,-0.001753903110511601,0.0010739758145064116,0.004160761833190918,-0.0026415640022605658,-0.00034925565705634654,-0.003396387444809079,0.0018965845229104161,-0.0007217146339826286,-0.0015276268823072314,-0.0010941587388515472,0.003687263699248433,-0.0015444912714883685,0.0014349487610161304,0.004674964584410191,0.0026118806563317776,0.00080971943680197,-0.0015197742031887174,-0.0010285766329616308,-0.004614101257175207,-0.00494738994166255,-0.003517111297696829,0.0022121756337583065,0.0016853587003424764,0.001919593196362257,-0.004980938509106636,-0.0038539129309356213,-0.00351891852915287,-0.004670634400099516,0.002556053688749671,0.0020608447957783937,-0.004800496157258749,-7.594524504384026e-05,0.0034453286789357662,-0.0030013532377779484,-0.0006536301807500422,0.0047644623555243015,0.0049253492616117,0.0,0.0,0.0,0.0,173.28720170000003,173.28720170000003,171.83475973999998,24.0,0.0,-0.0,3.2451124978365313,0.0,1.7112436882173072,6.401680257083045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5063636363636361,49.27852606499162,24.416336105532125,9.707009822383771,57.007425711944634,37.22109948353993,0.0,0.0,0.0,0.0,19.790413011458444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.22109948353993,19.790413011458444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.22109948353993,0.0,0.0,0.0,19.790413011458444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.01151249499837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-9.3688,5.754,-3.7586596 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+2400,DB14600,Edetate disodium anhydrous,[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O,336.2080000000001,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-1.3123164176940918,1.9395372867584229,-18.522706985473633,-7.525777816772461,6.8109588623046875,14.277719497680664,5.685085773468018,7.576502799987793,-15.016169548034668,-11.100187301635742,-10.99893569946289,-3.378901481628418,-14.586139678955078,12.633929252624512,-2.6568546295166016,-7.930715084075928,4.4041242599487305,2.7492713928222656,16.82086753845215,13.094539642333984,-4.255681037902832,6.861294746398926,4.11415958404541,8.449015617370605,5.839345932006836,5.131287574768066,-28.562236785888672,-21.582706451416016,-18.447477340698242,-2.316237211227417,-23.005495071411133,-3.9110052585601807,15.405411720275879,-9.210344314575195,9.756823539733887,-11.4832763671875,-6.293703556060791,-34.4482536315918,-3.242964744567871,-26.576658248901367,3.58091139793396,22.10882568359375,13.309274673461914,0.2855738699436188,-14.426162719726562,1.2833006381988525,24.799419403076172,16.26064109802246,0.6186079382896423,-17.4747314453125,-18.589344024658203,-3.9453275203704834,5.656869411468506,12.681619644165039,22.295732498168945,5.597318649291992,-8.338325500488281,25.852561950683594,-21.680885314941406,-3.560676097869873,-6.104758262634277,-8.389873504638672,-8.721673965454102,6.511319637298584,11.159515380859375,22.47663688659668,-1.4278191328048706,-16.160686492919922,19.317928314208984,16.513694763183594,-19.12794303894043,-8.838783264160156,-1.05959951877594,-2.007098436355591,-12.909164428710938,-10.899773597717285,-18.17261505126953,-5.135643482208252,1.460047721862793,-13.771821022033691,0.9160863757133484,-18.94554901123047,-22.326148986816406,14.669756889343262,35.8585090637207,6.921038627624512,14.847142219543457,22.273212432861328,-7.166394233703613,-13.53277587890625,-17.68766975402832,-22.2718448638916,23.887250900268555,23.475040435791016,-7.7466583251953125,-38.149436950683594,-11.661073684692383,10.516552925109863,-18.08045196533203,18.57069206237793,10.524584540606366,-1.4898742336440745,10.524584540606366,0.0,336.2080000000001,322.09600000000006,336.05455396799994,114.0,0.0,-1.8049992523503188e-06,325.12281476499345,15.706742302257043,12.480984811902298,16.4809848119023,9.201285058155639,5.483538625365671,5.483538625365671,3.9528039363365064,3.9528039363365064,2.1556024138916428,2.1556024138916428,1.4585964348716127,1.4585964348716127,-0.20000000000000023,26.685015844273426,14.395932490643316,16.175369822485205,170.1932200521888,30.015183947506465,0.0,0.0,0.0,0.0,71.05318264111958,19.388893829844598,0.0,0.0,0.0,0.0,0.0,26.1790256236503,25.028123387728847,98.71883038086602,23.877221151807397,0.0,9.799819461700956,0.0,0.0,39.26853843547545,0.0,0.0,0.0,69.32762685489729,0.0,0.0,0.0,83.15863383866522,19.178148736287287,0.0,0.0,0.0,0.0,0.0,0.0,161.34,50.056246775457694,29.3912035259687,0.0,72.20408487704103,0.0,9.799819461700956,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,43.892718358948514,38.039822793314855,0.0,-5.515052490131855,0.0,0.0,-2.750821995464852,0.0,0.6,22.0,2.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,2.0,12.0,11.0,0.0,0.0,0.0,0.0,-10.732600000000007,58.1656000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+2401,DB14627,Oxyphenisatin acetate,CC(=O)OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(OC(C)=O)C=C1,401.4180000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-26.199254989624023,-14.646306037902832,-32.561309814453125,-29.955774307250977,17.94321060180664,18.34612274169922,10.04860782623291,-28.55833625793457,-1.7334973812103271,-17.307558059692383,19.707828521728516,0.6050224304199219,-42.39775085449219,41.63772201538086,-3.993382215499878,-25.23530387878418,-2.355816602706909,3.2988831996917725,14.983699798583984,24.07972526550293,27.519681930541992,24.578882217407227,13.369085311889648,20.305002212524414,-7.804441452026367,13.668895721435547,-14.70057487487793,-14.297428131103516,-22.340110778808594,-24.01564598083496,-21.594322204589844,-10.068268775939941,28.618391036987305,0.9450863599777222,-2.9988512992858887,-13.71749496459961,-17.410053253173828,-21.80076026916504,-19.278167724609375,-34.873287200927734,6.826528549194336,13.933341979980469,11.578559875488281,-20.449853897094727,-15.789783477783203,18.495155334472656,47.73379135131836,28.449369430541992,13.022348403930664,-41.644107818603516,-8.879462242126465,1.2188947200775146,15.337518692016602,3.620199680328369,13.338851928710938,-13.157422065734863,-12.525988578796387,61.00924301147461,-33.49637222290039,-0.5714058876037598,-38.62137985229492,1.4374905824661255,-31.93570899963379,3.7645981311798096,18.085407257080078,-17.59676170349121,-3.441444158554077,-14.393149375915527,16.65792465209961,47.712982177734375,-18.279573440551758,6.029726982116699,-20.07754135131836,2.8523905277252197,-15.443584442138672,-0.3400239944458008,-24.902172088623047,-15.102834701538086,-11.360589027404785,-22.77103614807129,-1.6626555919647217,-15.826334953308105,-36.943817138671875,42.18531036376953,38.067108154296875,30.44154167175293,-3.2531065940856934,27.514488220214844,-0.7713265419006348,-26.89845085144043,18.867448806762695,-0.7135646343231201,33.31821823120117,19.946752548217773,-9.317604064941406,-33.59226989746094,23.70098114013672,29.260637283325195,-23.62343978881836,-5.482565402984619,13.397638206517176,-1.097122543461829,13.397638206517176,0.19058096077937314,401.4180000000002,382.2660000000002,401.126322708,150.0,0.0,1.8780119945817797,1073.5177005433918,21.302754140504845,16.46944468259483,16.46944468259483,14.406757865082525,9.398953695904984,9.398953695904984,6.985750110021627,6.985750110021627,5.017682409939103,5.017682409939103,3.875240696769802,3.875240696769802,-3.929999999999999,19.38918862089764,7.478601864857098,3.2205171582590273,172.99093200722857,14.790514511606428,16.91401413596459,0.0,5.907179729351506,0.0,11.938610575903699,14.383611552215466,0.0,0.0,0.0,42.46456947923127,41.45873832570204,25.098312165761804,0.0,23.85733745981556,23.533176579938768,0.0,0.0,0.0,19.26246486877803,5.316788604006331,89.48675929663034,0.0,11.49902366656781,14.790514511606428,5.687386274683562,11.49902366656781,0.0,17.845790305255207,19.798602021612243,0.0,30.537828874472233,72.79640482153933,0.0,0.0,0.0,81.70000000000002,17.35360104530048,14.383611552215466,0.0,5.907179729351506,11.49902366656781,22.37774074977455,13.847474399381248,48.53093654769288,24.26546827384644,5.3167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+2402,DB14631,Prednisolone phosphate,[H][C@@]12CC[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,440.4290000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-14.372918128967285,5.943650722503662,-6.188661575317383,-2.0811939239501953,-6.541585922241211,12.690444946289062,34.21101379394531,-5.625586032867432,-20.73615074157715,10.996066093444824,34.95809555053711,39.78178787231445,-2.194460868835449,24.409109115600586,-4.524876117706299,-21.374128341674805,32.88251495361328,25.859241485595703,40.52726745605469,39.618072509765625,20.513368606567383,15.515625,-1.085008144378662,-8.884016990661621,23.56352424621582,15.788902282714844,-23.556238174438477,20.407073974609375,-55.32937240600586,-28.41783332824707,-30.513778686523438,-21.159809112548828,6.008254051208496,-6.600438594818115,9.641165733337402,17.904813766479492,-32.02573776245117,-30.128149032592773,0.3028453290462494,-32.48231506347656,10.439233779907227,30.924158096313477,8.971628189086914,-32.08692169189453,-29.995267868041992,20.255029678344727,23.686948776245117,16.152000427246094,-19.317705154418945,-12.30712604522705,1.4056316614151,1.9384558200836182,2.5523056983947754,11.717422485351562,43.3470458984375,11.181371688842773,-18.40105438232422,39.401824951171875,-2.884326934814453,16.245576858520508,15.271677017211914,-11.787678718566895,-13.812191009521484,27.694665908813477,44.9901123046875,-40.23482131958008,19.130844116210938,-9.38731861114502,9.410994529724121,25.432220458984375,-24.877155303955078,6.417379379272461,12.07408332824707,21.63304901123047,-32.62565612792969,-2.892744302749634,-17.102941513061523,0.6119519472122192,11.695515632629395,-10.948395729064941,10.03623104095459,-24.24368667602539,-37.470645904541016,-5.978649139404297,49.148345947265625,36.43308639526367,-12.887378692626953,34.33173751831055,-30.19314193725586,-7.865528583526611,5.516592502593994,-28.592443466186523,34.12466812133789,15.981056213378906,-23.012022018432617,-10.059649467468262,16.33626365661621,42.234588623046875,-24.01776123046875,45.02745819091797,12.809981264384898,-4.837091074287873,12.809981264384898,0.028416005291006075,440.4290000000002,411.19700000000023,440.160004518,166.0,0.0,1.6482111820513226,889.4372521975945,22.112519696192855,17.153153710801913,18.04758090180183,13.81695123203213,10.398220058892825,11.928516802233045,9.797854773468151,11.037207564657459,8.472918692977736,8.938367500866114,7.050652704857718,7.336081736471381,-1.15,22.0585694077172,6.9237657218674595,3.118560793537884,174.7986977501298,19.99987799518636,12.207932775496605,11.566489892729878,0.0,0.0,7.822697123132171,14.11282152985546,4.565048284931329,0.0,0.0,25.496599036284397,56.091960420620595,16.747886984954953,6.103966387748303,38.677747809973155,19.38918701586205,0.0,0.0,28.58369907727774,57.65659971274329,6.606881964512918,23.80116485057091,0.0,0.0,0.0,0.0,0.0,7.822697123132171,49.878267051161146,18.67786981478679,28.58369907727774,45.95158251401129,23.80116485057091,0.0,0.0,0.0,141.36,42.74782217153558,24.367177442756386,0.0,36.37860633070113,6.4208216229260096,18.414747775921285,0.0,19.075777413358384,12.999757306524504,4.5237471617118175,9.78682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+2403,DB14632,Prednisolone tebutate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,458.5950000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-22.19637680053711,4.213240146636963,-1.7720057964324951,-10.729056358337402,-6.70585823059082,9.869596481323242,36.16782760620117,-5.508732795715332,-25.829391479492188,28.0308895111084,33.53431701660156,42.05408477783203,-1.8325573205947876,34.941314697265625,-7.0562005043029785,-26.465938568115234,32.05195236206055,19.320253372192383,42.40782928466797,45.23655700683594,23.232791900634766,20.23612403869629,-6.365191459655762,-15.16590404510498,25.2571964263916,13.428524017333984,-26.800527572631836,16.884681701660156,-59.112491607666016,-25.480443954467773,-43.34251403808594,-20.633182525634766,10.328529357910156,-2.7191050052642822,16.0260066986084,19.58405876159668,-28.22447967529297,-32.04304885864258,-9.16402530670166,-36.015472412109375,16.729169845581055,25.28104591369629,15.877861976623535,-40.597251892089844,-27.984312057495117,22.61219024658203,25.107091903686523,23.560829162597656,-20.23147964477539,-21.586523056030273,-0.9701216816902161,-1.3646178245544434,5.934459686279297,5.746760845184326,31.17215919494629,10.295414924621582,-11.459720611572266,46.36122131347656,-3.4686145782470703,10.198986053466797,13.676163673400879,-4.8772149085998535,-17.683273315429688,27.0958309173584,47.056671142578125,-45.33302307128906,1.0684806108474731,-7.919569492340088,1.6628859043121338,33.868377685546875,-32.436309814453125,12.939126968383789,1.5700715780258179,25.79252052307129,-30.258716583251953,1.490599274635315,-14.403661727905273,-14.250996589660645,1.3387985229492188,-2.9272918701171875,3.1893138885498047,-23.73211669921875,-45.950138092041016,-1.713296890258789,60.26511001586914,41.509674072265625,-16.406330108642578,47.399513244628906,-28.463584899902344,-7.5929741859436035,12.998367309570312,-4.245988845825195,31.563766479492188,14.417226791381836,-19.067296981811523,-1.4608774185180664,19.411088943481445,38.27166748046875,-30.310163497924805,39.22310256958008,13.224480980938186,-1.6239876884395739,13.224480980938186,0.001936622980994951,458.5950000000002,420.2910000000003,458.26683893599994,182.0,0.0,1.5519916039939707,925.3862969461429,24.396976746569024,20.518619705488586,20.518619705488586,15.210798082149484,12.248426758873123,12.248426758873123,12.431961280175504,12.431961280175504,9.148018363584411,9.148018363584411,7.538022920482303,7.538022920482303,-1.79,24.338234477953588,7.875351444878698,3.8317473966223177,196.01179435768609,14.94991774348146,5.601050810983688,12.390126910877857,5.783244946364939,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,46.26781063535627,61.50695089001738,16.747886984954953,12.524788010674312,29.333529295696927,17.535795180681728,0.0,0.0,33.99868954667451,84.84863293474116,6.606881964512918,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,46.06074913360804,19.120474506015512,33.99868954667451,73.14361573600918,23.80116485057091,0.0,0.0,0.0,100.9,35.47943986695848,24.596666341896878,0.0,40.78776564656868,19.26246486877803,18.414747775921285,0.0,12.152040213667762,33.770968905596376,6.9237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+2404,DB14638,Diloxanide 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+2406,DB14643,Methylprednisolone aceponate,[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,472.5780000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-26.68694496154785,14.45812702178955,1.5901989936828613,-15.128912925720215,-2.4621365070343018,7.243875503540039,34.76291275024414,-8.193501472473145,-26.3626651763916,23.053117752075195,38.305931091308594,36.94319152832031,-11.049659729003906,35.42827224731445,-4.905879020690918,-24.408864974975586,32.03144836425781,16.00141143798828,32.430763244628906,48.20514678955078,17.093875885009766,15.414213180541992,-10.573490142822266,-12.502127647399902,14.470198631286621,10.269491195678711,-31.981782913208008,19.70796775817871,-61.12014389038086,-28.398807525634766,-45.396175384521484,-33.100341796875,2.2639639377593994,-10.999947547912598,6.195426940917969,10.85084056854248,-31.827350616455078,-36.14028549194336,-6.4375529289245605,-39.33625411987305,15.826080322265625,26.267038345336914,22.399560928344727,-47.03145980834961,-33.31967544555664,22.579532623291016,26.333284378051758,30.034761428833008,-13.19698429107666,-19.44805335998535,5.549683094024658,12.997177124023438,10.547162055969238,8.548232078552246,28.743310928344727,10.659213066101074,-13.285144805908203,47.27056884765625,-4.020944118499756,21.09233856201172,0.9076554775238037,-28.826335906982422,-15.458539962768555,20.523488998413086,38.757225036621094,-42.751529693603516,9.908035278320312,-12.069390296936035,5.2529215812683105,41.88265609741211,-28.585063934326172,6.7678351402282715,11.412978172302246,22.76441192626953,-30.426803588867188,-3.1995527744293213,-16.491580963134766,-17.975751876831055,10.127117156982422,-9.15065860748291,11.6378812789917,-28.895626068115234,-42.72823715209961,-3.1490345001220703,65.87434387207031,50.14960479736328,-16.678701400756836,47.68775177001953,-20.44463539123535,-12.258499145507812,11.923685073852539,-12.959436416625977,35.02719497680664,13.396315574645996,-28.657636642456055,-3.675522804260254,28.788787841796875,49.20718002319336,-22.68758201599121,36.144466400146484,13.547604642439826,-1.4396931164441087,13.547604642439826,0.018201928125077593,472.5780000000002,436.2900000000003,472.246103492,186.0,0.0,1.7574078261071153,979.4630357322053,25.05167728494828,20.758146178919432,20.758146178919432,15.891537294702106,12.411466091067242,12.411466091067242,11.136640621403238,11.136640621403238,9.370510181466024,9.370510181466024,7.970455528464653,7.970455528464653,-2.28,24.832255516150266,8.434248201145458,3.497512190545282,200.49262793504076,14.580253302440804,0.0,17.991177721861543,5.783244946364939,0.0,11.938610575903699,19.178148736287287,0.0,0.0,0.0,39.34407343566565,55.58904484385597,30.09244580757159,6.103966387748303,33.758402038728086,23.50510046863358,0.0,0.0,34.50160512343913,78.42781131181515,6.606881964512918,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,46.923527026719185,28.651874643887382,34.50160512343913,66.72279411308317,23.80116485057091,0.0,0.0,0.0,106.97000000000003,46.8637356243071,24.284676131127995,0.0,35.87569075393652,19.26246486877803,11.993926152995277,6.923737199690624,19.075777413358384,12.9997573065245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+2407,DB14644,Methylprednisolone hemisuccinate,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,474.5500000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-18.737688064575195,2.446528434753418,-3.557870864868164,-9.39187240600586,-2.9299206733703613,15.363494873046875,32.43769836425781,-8.859530448913574,-26.414457321166992,21.715845108032227,37.395259857177734,37.41561508178711,-6.282116413116455,29.2628116607666,-8.723196983337402,-23.843366622924805,38.63884353637695,14.519452095031738,33.642601013183594,42.79280090332031,22.286808013916016,22.5251407623291,-4.156378746032715,-15.79896068572998,21.195449829101562,15.29743766784668,-31.298357009887695,19.714466094970703,-58.42510223388672,-27.69170379638672,-47.01260757446289,-27.283742904663086,12.56123161315918,-13.349020957946777,17.666486740112305,16.889097213745117,-30.042015075683594,-26.673479080200195,0.9349085092544556,-33.20588302612305,22.45458221435547,27.965482711791992,18.439491271972656,-37.24713897705078,-27.43621253967285,21.52136993408203,31.602643966674805,28.703725814819336,-18.187211990356445,-25.432443618774414,-0.3347228467464447,9.03792953491211,16.49066734313965,10.74008560180664,34.52025604248047,5.842080116271973,-10.526368141174316,49.38394546508789,-5.91677188873291,4.75512170791626,6.586503505706787,-11.939040184020996,-19.41341781616211,25.032468795776367,43.31884765625,-33.9146728515625,9.050354957580566,-4.713249206542969,3.0120840072631836,41.49762725830078,-32.17108154296875,11.893497467041016,4.825917720794678,22.033628463745117,-27.870134353637695,0.9601375460624695,-19.751232147216797,-19.112092971801758,6.137347221374512,-8.195115089416504,9.384514808654785,-28.31616973876953,-45.26475143432617,-2.6829748153686523,66.83955383300781,47.515830993652344,-15.882926940917969,45.47895050048828,-27.183021545410156,-7.066703796386719,2.3355770111083984,-13.880905151367188,35.639617919921875,21.180150985717773,-25.099973678588867,-7.362934589385986,22.17503547668457,43.98160171508789,-33.30467987060547,37.9238166809082,13.145015514195935,-1.7407500183715467,13.145015514195935,0.00980093030733431,474.5500000000002,440.2780000000003,474.22536804799995,186.0,0.0,1.5643692817672687,981.2850500733538,25.05167728494828,19.951431860642032,19.951431860642032,15.830877122922285,12.096878005510064,12.096878005510064,11.116441045849214,11.116441045849214,9.337342867691685,9.337342867691685,7.759093452509212,7.759093452509212,-2.32,24.79349241508124,8.412468776909481,3.6592386331696463,198.6026080955293,20.056445138322168,5.601050810983688,12.390126910877857,5.783244946364939,0.0,11.938610575903699,19.178148736287287,0.0,0.0,0.0,32.420336235975014,55.58904484385597,16.747886984954953,18.94560963360032,39.23459387460945,23.50510046863358,0.0,0.0,34.50160512343913,71.00115853535992,6.606881964512918,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,57.13658181640059,23.915011690087333,34.50160512343913,59.296141336627926,23.80116485057091,0.0,0.0,0.0,138.20000000000002,46.8637356243071,29.3912035259687,0.0,55.13815562271454,6.4208216229260096,11.993926152995277,0.0,12.152040213667762,12.999757306524504,13.84747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+2408,DB14646,Prednisone 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+2409,DB14649,Dexamethasone 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+2410,DB14650,Menadiol diphosphate,CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1,334.15700000000004,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-7.272277355194092,-5.1192193031311035,-24.41952133178711,-12.16353702545166,12.585227012634277,14.495978355407715,8.2201566696167,-18.997690200805664,2.9125185012817383,-20.009761810302734,9.963607788085938,10.193154335021973,-20.63481903076172,14.389472007751465,-0.5967106819152832,-20.18181610107422,6.83682107925415,13.647283554077148,17.530433654785156,1.7822754383087158,10.832573890686035,17.869680404663086,14.362627029418945,11.525235176086426,5.015264987945557,9.724104881286621,-15.26917839050293,-10.291234970092773,-16.465795516967773,-14.027382850646973,4.767704486846924,-14.7820405960083,10.095191955566406,-2.4200031757354736,-0.2203991711139679,-11.187015533447266,-12.469021797180176,-13.150995254516602,-3.3033430576324463,-9.440309524536133,-0.5701520442962646,15.867650985717773,2.2639284133911133,-0.12204912304878235,-17.79869842529297,5.148766040802002,31.033668518066406,8.485581398010254,-0.33570101857185364,-13.956904411315918,-8.159826278686523,-2.3414125442504883,3.783799171447754,5.943621635437012,23.366350173950195,-6.302012920379639,-15.738211631774902,28.288774490356445,-21.169347763061523,12.0014009475708,-0.36697322130203247,10.209050178527832,-13.378972053527832,11.030736923217773,21.945446014404297,-18.13728141784668,6.813972473144531,-12.725885391235352,10.14993953704834,16.8690128326416,-5.963714122772217,1.8758537769317627,2.5158727169036865,11.642791748046875,-17.668872833251953,-6.55034065246582,-16.193771362304688,-8.772034645080566,8.808270454406738,-29.196422576904297,1.4556419849395752,-15.373817443847656,-20.696870803833008,15.528444290161133,30.236291885375977,16.400915145874023,2.7765417098999023,15.926508903503418,-13.66621208190918,-17.0208797454834,0.17225854098796844,-26.912939071655273,24.171621322631836,15.7940092086792,-8.903570175170898,-26.222301483154297,1.594212293624878,20.158016204833984,-7.699623107910156,16.13481903076172,11.026749329875983,-4.76935993533216,11.026749329875983,0.07222663139329755,334.15700000000004,322.06100000000004,334.00074060399993,114.0,0.0,2.691529978222824,775.1320447636058,15.836498814253964,10.703026080803332,12.491880462803163,9.567280126492685,5.593245572183338,8.653839058863777,4.230037053792604,6.557493228347013,2.5703768417880664,3.4253172067506714,1.8920713607883333,2.779530482903988,-1.4000000000000004,15.97892355547177,5.421295494749522,4.044167403105669,118.98125658237677,9.047494323423635,11.49902366656781,0.0,0.0,0.0,15.645394246264342,19.5736464110099,9.130096569862658,0.0,0.0,24.26546827384644,18.55355575984923,10.772448428929591,0.0,37.7512373042962,26.41784267519393,0.0,0.0,0.0,6.923737199690624,0.0,35.89528683400505,0.0,11.49902366656781,9.047494323423635,0.0,11.49902366656781,15.645394246264342,19.5736464110099,9.130096569862658,6.923737199690624,5.563451491696996,30.33183534230805,0.0,10.772448428929591,0.0,133.52,15.645394246264342,9.130096569862658,0.0,27.834923587194396,0.0,0.0,25.122838405075452,12.13273413692322,0.0,9.047494323423635,19.5736464110099,31.258456615156348,0.0,35.7083893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+2411,DB14655,Drostanolone propionate,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C,360.5380000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-20.88542938232422,13.882489204406738,8.793094635009766,-13.428318977355957,4.9162211418151855,1.0612051486968994,24.5169677734375,-4.580251693725586,-16.300798416137695,20.299484252929688,27.868663787841797,6.28049373626709,-3.064134359359741,27.514266967773438,-10.647034645080566,-16.5634822845459,28.696252822875977,7.32545804977417,22.243595123291016,32.872684478759766,-1.2441151142120361,13.039441108703613,-0.6184729337692261,5.004288196563721,2.140768051147461,12.238096237182617,-10.916288375854492,6.755411624908447,-49.31594467163086,-16.50347328186035,-22.578229904174805,-12.214685440063477,-8.52960205078125,6.212198257446289,16.441028594970703,1.403666615486145,-36.36723709106445,-17.907625198364258,-9.434002876281738,-22.1524658203125,9.034481048583984,16.729740142822266,8.068793296813965,-35.088844299316406,-14.326251983642578,7.549898147583008,8.50197982788086,40.17466735839844,-2.7805960178375244,-2.590357542037964,-4.888393878936768,6.526381015777588,-10.999728202819824,1.0260697603225708,9.740044593811035,5.636360168457031,-14.657687187194824,31.18636131286621,-6.877743721008301,20.362131118774414,15.723146438598633,-15.573609352111816,-9.734856605529785,11.355036735534668,30.74046516418457,-20.226459503173828,-1.6813719272613525,-12.240036010742188,6.773721694946289,31.950654983520508,-23.837064743041992,8.042593002319336,7.5671000480651855,21.528244018554688,-23.71874237060547,-3.0024073123931885,-4.117915630340576,-22.384225845336914,-3.8527402877807617,0.6942749619483948,2.4943268299102783,-27.04254722595215,-29.766084671020508,-9.235179901123047,30.280258178710938,29.523225784301758,-6.528906345367432,33.28726577758789,-13.177241325378418,-1.766045331954956,2.93624210357666,-15.973082542419434,14.004987716674805,9.534272193908691,-16.80788230895996,-10.255180358886719,26.48784828186035,23.362743377685547,-19.214059829711914,29.68935203552246,12.310507933151229,-0.03306835761674276,12.310507933151229,0.03306835761674276,360.5380000000002,324.25000000000006,360.26644501199996,146.0,0.0,1.5682868891446198,598.2603508668674,18.689869965382485,17.052807517208276,17.052807517208276,12.29169610342372,11.014525681728353,11.014525681728353,10.386440721265837,10.386440721265837,9.283887991088509,9.283887991088509,7.793358107848351,7.793358107848351,-0.8600000000000001,18.50084730171864,6.343674130343072,2.5929265015820326,158.18124236003246,4.736862953800049,11.887211334113243,0.0,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,27.694948798762496,74.03236601452443,24.174539761410195,0.0,14.325937321943691,11.75255023431679,0.0,0.0,40.41951116960052,91.5863097928449,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.85651662206509,14.325937321943691,40.41951116960052,85.4823434050966,0.0,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,23.406168191258324,29.454869131010515,31.098276961100815,32.10410811463005,0.0,6.923737199690624,20.771211599071872,4.736862953800049,5.892004032890577,0.0,24.22933142432456,0.0,0.5149313035399343,3.530727799496253,0.0,9.724489887857597,8.941848885224417,0.0,0.9130434782608695,26.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,3.0,2.0,4.0,0.0,4.0,4.0,5.166000000000006,101.45200000000007,-2.8031807 +2412,DB14656,Chlorphenesin carbamate,NC(=O)OCC(O)COC1=CC=C(Cl)C=C1,245.662,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.400187969207764,0.6745218634605408,-5.58426570892334,-1.609637975692749,-1.80929434299469,6.726746559143066,-2.3788278102874756,-2.6677582263946533,-8.246199607849121,-2.855053424835205,9.895553588867188,5.477055549621582,-12.15716552734375,2.3620355129241943,-0.2459246814250946,-3.894716501235962,3.6853392124176025,1.575476884841919,5.806337356567383,13.26419448852539,3.452882766723633,5.545180320739746,0.3882749676704407,-1.5902225971221924,-4.634047031402588,-0.397302508354187,-3.71976375579834,-3.3639042377471924,-10.791702270507812,-7.782988548278809,-3.612734079360962,-4.1518096923828125,9.194343566894531,6.311147212982178,-1.4858744144439697,0.8819312453269958,-8.46297550201416,-0.7281347513198853,-8.198980331420898,-3.9414875507354736,1.1129566431045532,0.8078476786613464,5.504183769226074,-2.5461277961730957,-7.5446457862854,-4.475311279296875,4.738104820251465,-0.027793705463409424,4.108028888702393,-9.801764488220215,2.6761300563812256,-1.8259737491607666,11.75250244140625,8.233059883117676,6.310510635375977,-11.702342987060547,-0.11510732769966125,17.504972457885742,-15.779437065124512,1.2471152544021606,-4.5211100578308105,1.5093398094177246,-11.396109580993652,2.0115785598754883,9.857636451721191,-1.6810489892959595,-2.870760679244995,-8.853872299194336,8.906805038452148,9.299617767333984,-4.890441417694092,2.718341588973999,-8.32763385772705,2.0841922760009766,-2.93765926361084,-1.9774352312088013,-6.129889488220215,-7.699453353881836,-8.774785041809082,-8.039402961730957,-4.001687526702881,-9.33276081085205,-13.273216247558594,10.80184555053711,13.050018310546875,8.02141284942627,2.197840690612793,12.454265594482422,-3.4434573650360107,-3.43207049369812,2.5972864627838135,-5.583011150360107,10.785728454589844,2.599224328994751,-1.8569005727767944,-4.814089775085449,1.4844549894332886,12.268223762512207,-9.685344696044922,1.3960483074188232,10.248885336044426,-0.9254232136176579,10.248885336044426,0.008841647770219119,245.662,233.56599999999997,245.045485544,88.0,0.0,2.2812283973730887,341.1771954549894,11.966255326250886,8.428238117411626,9.184167063430081,7.575387400469408,4.5634427517056535,4.94140722471488,3.0487877185534273,3.4852234990254116,1.6740034579451624,1.925979773284647,0.9496792163343877,1.07566737400413,-1.4599999999999995,12.608775790921598,6.194329133544896,4.858360022761948,97.71717481223132,20.313920779602988,25.067242150058043,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,11.600939890232516,24.26546827384644,5.022633313741326,0.0,19.374790486512623,17.69417996117093,0.0,0.0,5.733667477162185,6.103966387748303,13.213763929025836,29.288101587587764,0.0,5.749511833283905,10.470530430962235,4.794537184071822,5.749511833283905,11.600939890232516,30.51749778255326,4.736862953800049,0.0,0.0,24.26546827384644,5.022633313741326,0.0,0.0,81.78000000000002,12.197206458686718,9.901064578912528,0.0,13.213763929025836,10.772145147025231,0.0,0.0,24.26546827384644,0.0,4.736862953800049,22.071470321194752,9.613236384059796,5.682630091224667,10.248885336044426,9.931941627835538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+2413,DB14657,Paramethasone 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+2415,DB14669,Betamethasone 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+2416,DB14674,Estramustine phosphate,[H][C@@]12CC[C@H](OP(O)(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3,520.3900000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-32.9067497253418,3.8464205265045166,-11.312605857849121,15.401885986328125,14.708348274230957,20.447114944458008,23.521366119384766,-41.51907730102539,-5.716761589050293,9.45970344543457,36.727760314941406,33.66580581665039,-15.441490173339844,28.409381866455078,-23.60316276550293,-7.453455924987793,1.4023849964141846,1.8660292625427246,42.02972412109375,21.383825302124023,22.052532196044922,12.023948669433594,7.4510040283203125,17.51624298095703,0.9569171667098999,-1.5922428369522095,-18.97996711730957,-13.150294303894043,-52.04484176635742,-16.394559860229492,-19.574548721313477,-24.444089889526367,17.522789001464844,14.023090362548828,5.609752655029297,-10.032495498657227,-33.807369232177734,-16.15380859375,-26.30498695373535,-5.330776691436768,12.275386810302734,26.870512008666992,1.0103504657745361,-21.259906768798828,-37.17500686645508,24.090848922729492,30.204788208007812,32.323570251464844,2.7747604846954346,-9.085312843322754,5.349771976470947,1.4615026712417603,4.676177024841309,10.265873908996582,27.72020721435547,-14.48492431640625,-17.500179290771484,31.172014236450195,-22.918325424194336,37.30704879760742,1.4353827238082886,-13.304059028625488,-20.01017189025879,38.41857147216797,35.94776153564453,-32.76466751098633,20.595073699951172,-18.428647994995117,16.562536239624023,43.5447883605957,-15.948417663574219,5.791718006134033,-4.345946311950684,38.003273010253906,-27.384016036987305,-28.14720916748047,7.532943248748779,-17.99787712097168,-2.9532532691955566,-26.58636474609375,15.126090049743652,-17.642545700073242,-48.39822769165039,-2.66310453414917,29.957578659057617,41.11068344116211,-16.8836669921875,36.545867919921875,-20.81985855102539,-0.6159172058105469,11.575294494628906,-27.901447296142578,32.68312454223633,14.484672546386719,-22.723087310791016,-38.05583190917969,9.783245086669922,25.459869384765625,-38.24441909790039,32.43275833129883,12.497683307901248,-4.503717254609207,12.497683307901248,0.2048008166041695,520.3900000000003,488.13400000000024,519.134429734,184.0,0.0,1.481851342542223,920.212734069364,23.80275414050484,18.7902961860666,21.196581269103422,15.658163615099646,11.614633766575617,14.213975477565535,9.715590319398927,11.66349167753742,8.047820797703325,8.914991058332468,6.576833520912826,7.662627713326064,-0.8199999999999998,25.278225935261553,10.041946788253536,5.239993142531062,204.51098246554292,19.423595890155475,5.749511833283905,0.0,0.0,0.0,13.915937194070587,4.5237471617118175,9.35958546900315,0.0,23.20187978046503,12.990104268152233,84.95327546575425,24.84951970176583,6.103966387748303,28.40701879001997,37.11781697453562,0.0,4.899909730850478,17.250802561719567,57.47053937115638,24.84951970176583,29.32600418877882,0.0,5.749511833283905,4.736862953800049,4.794537184071822,5.749511833283905,31.0245769035972,51.73345909680798,15.509617069569156,17.250802561719567,56.07265434387605,18.19910120538483,0.0,0.0,0.0,96.3,20.019903581818888,19.146408674508102,0.0,5.41499046939678,54.77357129645992,3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+2417,DB14677,Gestonorone caproate,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],414.58600000000024,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-29.395832061767578,-7.655015468597412,-0.5359596014022827,-9.367436408996582,14.869795799255371,9.083255767822266,28.751853942871094,-8.288362503051758,-10.900402069091797,9.551212310791016,29.115591049194336,11.170547485351562,-20.371458053588867,44.238555908203125,-21.679729461669922,-8.387113571166992,19.398664474487305,-4.158834934234619,27.6966609954834,32.28110122680664,22.822750091552734,16.670385360717773,3.038576126098633,11.18813705444336,-8.983074188232422,3.410996675491333,-31.451263427734375,-12.209847450256348,-47.69615173339844,-7.474053382873535,-26.077287673950195,-9.16359806060791,4.4428839683532715,8.415175437927246,16.090213775634766,-14.334091186523438,-46.29901123046875,-20.433185577392578,-22.002826690673828,-32.46623992919922,20.23061752319336,20.196243286132812,12.898941040039062,-28.538522720336914,-32.331661224365234,21.365753173828125,29.595901489257812,38.71125411987305,-14.239760398864746,-16.73540687561035,6.471031665802002,-1.718420386314392,10.37486743927002,24.03823471069336,20.078508377075195,6.559898853302002,-15.332569122314453,28.61067771911621,-11.666571617126465,30.405101776123047,8.256570816040039,-11.90682315826416,2.631378412246704,33.943138122558594,38.48012161254883,-17.307823181152344,6.125922203063965,-8.72559642791748,3.360577344894409,39.62242889404297,-26.67629051208496,1.904549241065979,-4.739151954650879,31.40402603149414,-26.124000549316406,-14.859075546264648,-8.652600288391113,-36.440391540527344,6.13562536239624,-32.079673767089844,8.341967582702637,-24.121231079101562,-50.16019821166992,-9.625509262084961,39.13872146606445,37.90936279296875,-13.825886726379395,49.098854064941406,-4.266178131103516,-1.5143848657608032,13.278799057006836,-9.078290939331055,27.360027313232422,12.957231521606445,-17.73072624206543,-15.355903625488281,30.02889633178711,30.55348014831543,-24.24833869934082,19.065208435058594,12.99389168735038,-0.9398989696187119,12.99389168735038,0.036526763980768484,414.58600000000024,376.28200000000015,414.27700969599994,166.0,0.0,1.5595499166543607,752.1325555575769,21.518297090128673,19.00502588204215,19.00502588204215,14.320334536886465,12.283188160547278,12.283188160547278,10.612806846879556,10.612806846879556,9.260895277770388,9.260895277770388,7.761484805760998,7.761484805760998,-1.4500000000000002,21.76960714384382,8.238956038186716,3.385533052929518,180.74798777108174,4.736862953800049,0.0,17.167540703713566,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,32.26222217530253,88.03795447457816,18.2566337152488,0.0,19.120474506015512,17.535795180681728,0.0,0.0,29.08661465404235,103.42212188516768,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,23.136845991665414,19.120474506015512,29.08661465404235,97.821071074184,11.64912463690315,0.0,0.0,0.0,60.440000000000005,5.601050810983688,14.383611552215466,0.0,17.16754070371357,48.71733399978853,57.787394606334104,5.573104530069267,6.923737199690624,6.076020106833881,13.847474399381248,4.736862953800049,6.13538190410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+2418,DB14695,Ferric oxyhydroxide,[OH-].[O--].[Fe+3],88.851,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,0.002274275990203023,0.0011620506411418319,-0.0010297445114701986,0.004015920218080282,0.0037651443853974342,-0.0029081201646476984,0.0032382940407842398,0.0010392278200015426,-0.0008980418788269162,0.0019405445782467723,-0.0024942727759480476,0.0016021416522562504,0.002183019882068038,0.0012003963347524405,-0.0026918703224509954,0.0009795635705813766,0.002571114571765065,-0.003143194131553173,0.003719861153513193,-0.001938088797032833,0.0002518327964935452,-0.004756872076541185,-0.0006180965574458241,0.0004011301207356155,-0.0019903865177184343,0.0018705599941313267,0.0019236465450376272,0.003962229005992413,-0.004266710951924324,-0.002279900247231126,0.0012885048054158688,-0.004902907181531191,-0.000110608474642504,-0.003074892330914736,0.00443654228001833,-0.0041635846719145775,0.00404402008280158,6.020189539412968e-05,0.0037830807268619537,-0.0016284598968923092,-0.003391921054571867,0.0010904449736699462,-0.004281856585294008,0.003204957814887166,-0.0009932371322065592,0.002038723323494196,-0.0043621729128062725,-0.004195098299533129,-0.003593750763684511,0.000422551529482007,-0.004701516591012478,-0.0012650636490434408,-0.002242208458483219,0.0040896194986999035,0.00380043126642704,0.0015208402182906866,0.0035483657848089933,0.0009443527087569237,-0.004470710642635822,0.0014026243006810546,1.7943901184480637e-05,0.002745139179751277,-0.0028340392746031284,-0.00427729869261384,0.0010375558631494641,-0.0032544636633247137,0.0017264728667214513,0.002622098894789815,0.0027661719359457493,0.00026436435291543603,0.00230942084454,0.0046664695255458355,0.0015770293539389968,-0.0034124101512134075,-0.004402469377964735,0.002165920799598098,0.0022679998073726892,0.00011157773406011984,0.0016338730929419398,0.0030419440008699894,0.0035233863163739443,0.002336625475436449,-0.001928306999616325,0.0017643914325162768,0.0003830586210824549,-0.004041561856865883,0.0032004814129322767,-0.0046997698955237865,0.003151731099933386,0.0044239661656320095,-0.00041490039438940585,-0.003532988019287586,0.004873975645750761,0.0010717174736782908,-0.0022686247248202562,0.0012409633491188288,-0.00018708175048232079,-0.001024004421196878,-0.004998702090233564,-0.002668451052159071,0.0,0.0,0.0,0.0,88.851,87.843,88.932591772,21.0,3.0,-0.0,2.7548875021634682,0.0,1.2090152765570947,2.313199859675146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.4394805194805194,105.97619061119292,26.171564195128415,2.4394805194805214,28.925604888953227,10.952383671762727,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.021061824168385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.476191835881363,22.54486998828702,0.0,0.0,0.0,0.0,0.0,0.0,58.5,0.0,0.0,0.0,28.021061824168385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-0.29810000000000003,2.6223,-3.6260152 +2419,DB14702,Sodium metavanadate,[Na+].[O-][V](=O)=O,121.92899999999999,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-0.0660327672958374,-0.026082472875714302,-0.1425447016954422,-0.0710027813911438,-0.10095781087875366,0.044983137398958206,0.0787191390991211,-0.09871000051498413,-0.15151584148406982,0.042996928095817566,0.0982026606798172,0.14889875054359436,-0.2236512154340744,0.3288106620311737,-0.1317645162343979,-0.1142677292227745,0.028709683567285538,-0.00029304251074790955,0.14560192823410034,0.20327627658843994,-0.13331001996994019,0.10730132460594177,-0.07701243460178375,0.04440612345933914,-0.0975555032491684,-0.08708954602479935,-0.029733307659626007,0.006255593150854111,-0.33291134238243103,-0.12103082239627838,-0.15926893055438995,-0.1324242204427719,0.06184936314821243,0.03376862779259682,0.07201891392469406,-0.05731494724750519,-0.13161525130271912,-0.11015137284994125,0.025421708822250366,-0.23215103149414062,0.08213336765766144,0.12115722894668579,-0.04134294018149376,-0.09837163984775543,-0.21543745696544647,0.10354820638895035,0.17964377999305725,0.20180146396160126,0.028422396630048752,-0.0319598913192749,-0.07233544439077377,-0.06489856541156769,0.14193281531333923,0.15680328011512756,0.1825675666332245,-0.07104732096195221,-0.10265731066465378,0.4126531183719635,-0.1540476232767105,0.14564119279384613,0.06647153943777084,-0.15571328997612,0.00849258340895176,-0.04253312200307846,0.26592007279396057,-0.19577786326408386,0.021672675386071205,-0.06992504000663757,0.1774120330810547,0.2461693286895752,-0.20078742504119873,0.05859703570604324,-0.005608831532299519,0.15863633155822754,-0.11167090386152267,-0.1150578111410141,-0.004807882010936737,0.05807515233755112,-0.06107833981513977,-0.03408197686076164,0.04991760849952698,-0.0395485945045948,-0.3651607930660248,0.11257610470056534,0.3314828872680664,0.1743221879005432,0.056180745363235474,0.26049312949180603,-0.10600578784942627,-0.13275127112865448,-0.040662143379449844,-0.10705240070819855,0.21074366569519043,0.11309720575809479,-0.013475274667143822,-0.4263240694999695,0.16926605999469757,0.19724547863006592,-0.17299504578113556,0.17522843182086945,8.5625,-3.9375,8.5625,0.0,121.92899999999999,121.92899999999999,120.92167164000001,24.0,0.0,0.0,55.2933148700206,3.5773502691896257,2.6719584668915473,6.0686537628501664,1.7320508075688772,0.5477225575051662,2.2583179581272432,0.22360679774997902,0.9219544457292891,0.0,0.0,0.0,0.0,1.1444155844155843,9.467298624332136,5.144415584415584,38.837243566890706,56.028492128213195,0.0,0.0,0.0,0.0,0.0,56.33775425271414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.33775425271414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.58890886292853,0.0,0.0,0.0,0.0,22.748845389785615,0.0,0.0,0.0,0.0,0.0,0.0,57.199999999999996,15.400593750794412,0.0,0.0,29.557286032607934,0.0,0.0,0.0,0.0,0.0,0.0,11.379874469311794,25.6875,-3.9375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-4.425100000000001,1.373,-3.1326547 +2420,DB14703,Dexamethasone metasulfobenzoate,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=CC(=C3)S(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,576.6390000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-26.341360092163086,1.7561721801757812,-4.858138084411621,-25.301799774169922,-0.10510772466659546,13.67915153503418,38.327674865722656,-16.33049201965332,-34.445865631103516,20.15730857849121,38.30659484863281,37.48163604736328,-31.00972557067871,43.49162673950195,-15.219389915466309,-34.620086669921875,39.862586975097656,23.347511291503906,43.56254577636719,48.81072235107422,32.439449310302734,35.826271057128906,-2.1850757598876953,-4.111384391784668,15.943835258483887,20.5253963470459,-34.176700592041016,21.17444610595703,-63.634368896484375,-32.53969192504883,-46.375755310058594,-34.35243225097656,10.18703556060791,-14.928528785705566,15.2182035446167,8.222439765930176,-21.50278091430664,-37.568729400634766,-8.432817459106445,-38.63780212402344,29.754165649414062,26.0908260345459,10.775566101074219,-36.724334716796875,-24.92600440979004,25.12952995300293,41.57426834106445,28.69141960144043,-19.08637237548828,-37.03617858886719,3.420279026031494,6.723056316375732,22.01155662536621,10.993046760559082,47.288265228271484,3.2404074668884277,-14.759437561035156,74.32408142089844,-22.598466873168945,5.932962894439697,-7.458707809448242,-9.750140190124512,-33.2100830078125,27.560731887817383,48.050384521484375,-52.333614349365234,19.947959899902344,-14.451498031616211,13.49343204498291,49.49381637573242,-27.458072662353516,16.789804458618164,1.0541850328445435,18.700851440429688,-39.59768295288086,-4.298926830291748,-17.383798599243164,-26.764108657836914,0.3604346811771393,-19.09017562866211,12.472163200378418,-36.2143669128418,-59.249671936035156,4.014573097229004,67.21228790283203,49.00113296508789,-24.27119255065918,39.1027717590332,-40.27387237548828,-16.35261344909668,2.2332582473754883,-21.14069938659668,31.989044189453125,21.656883239746094,-31.6433048248291,-11.044922828674316,22.890165328979492,50.564971923828125,-30.9390926361084,37.45148468017578,17.254707994361155,-4.569801871903761,17.254707994361155,0.21564664076575712,576.6390000000002,543.3750000000002,576.1829318559999,216.0,0.0,1.4098100431448901,1467.1343517064045,29.465890847321372,22.463730159774766,23.280226740702492,18.49672680245911,13.314429855220604,14.754493184021243,12.170067662614915,13.59160486306226,10.349601537592857,11.199254121416214,8.248483358611253,8.774916571176481,-2.7299999999999995,28.786281376215506,9.137314385512033,3.809911796775437,231.4032915191306,14.94991774348146,5.601050810983688,18.058886729623534,5.783244946364939,10.118126859033554,5.969305287951849,14.141824241834009,9.184952231746642,8.417796984328938,0.0,31.562966104746003,74.79397720277004,16.747886984954953,16.562901354963074,46.694491201391045,27.653922039715283,0.0,0.0,28.58369907727774,68.72375858377134,6.606881964512918,53.630084616114345,0.0,0.0,0.0,4.39041504767482,0.0,0.0,64.70005581037303,24.444064180977243,28.58369907727774,56.81248676654472,52.96211659993512,0.0,0.0,0.0,155.26999999999998,79.33051862813645,37.567213199916175,4.39041504767482,17.767518060987943,24.835569398847298,12.13273413692322,30.360794457424863,20.771211599071872,0.0,0.0,4.736862953800049,54.448166278606195,0.0,37.6767651639084,23.389934922682418,-6.170669670220726,-3.862612406664317,4.481125652897446,3.640331144340995,4.2167607863533645,-4.569801871903761,0.5517241379310345,40.0,3.0,9.0,4.0,0.0,4.0,1.0,0.0,1.0,8.0,3.0,11.0,5.0,3.0,0.0,3.0,5.0,3.007100000000002,139.39769999999993,-2.8418765 +2421,DB14723,Larotrectinib,O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1,428.4430000000002,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-10.18190860748291,-26.493289947509766,-5.71427583694458,-14.877873420715332,12.333964347839355,-15.451951026916504,6.34316873550415,-4.59864616394043,-3.6866390705108643,0.7925506234169006,4.559260845184326,9.82387924194336,-23.3714542388916,14.770233154296875,0.3412446677684784,-14.118773460388184,-1.5737497806549072,25.181425094604492,-2.273991346359253,29.608909606933594,-10.169232368469238,7.1083502769470215,-1.6640325784683228,5.313713073730469,-17.50459098815918,-14.387475967407227,-12.315546989440918,5.444851398468018,-28.126184463500977,-17.740510940551758,-5.016017913818359,-16.024492263793945,0.6333196759223938,4.476065158843994,10.594930648803711,-8.067178726196289,-29.156766891479492,-18.722522735595703,-9.931159019470215,-24.120954513549805,-1.503705382347107,3.674922466278076,-5.059347152709961,-9.49363899230957,-5.017925262451172,9.065903663635254,25.69309425354004,-3.54713773727417,-2.5122666358947754,-19.561279296875,-6.928589820861816,9.85733699798584,17.741125106811523,10.29924488067627,22.303836822509766,-16.152437210083008,8.25985050201416,43.918399810791016,-23.18315315246582,9.687417984008789,-22.809049606323242,5.559844970703125,-10.635427474975586,-11.163457870483398,17.122194290161133,-16.942047119140625,12.127664566040039,-3.6673030853271484,2.5330278873443604,29.678895950317383,-9.448196411132812,6.369856357574463,-13.0139799118042,-4.74843692779541,-5.130824089050293,4.2101731300354,-2.2920210361480713,-8.842519760131836,-16.27040672302246,-16.045745849609375,11.006063461303711,-14.353986740112305,-55.360755920410156,20.63142967224121,20.37211036682129,9.827476501464844,-12.369481086730957,17.067502975463867,-15.806142807006836,-2.773338556289673,7.16972541809082,-27.999393463134766,16.872037887573242,0.20263101160526276,-1.5007065534591675,-46.18151092529297,15.202759742736816,14.25352954864502,-17.466583251953125,-1.1281440258026123,14.399143789945558,-0.5049047995085301,14.399143789945558,0.2900610750727306,428.4430000000002,406.2670000000002,428.177230384,162.0,0.0,1.4316460060500014,1136.2554889670969,21.534804948073724,16.70890165011836,16.70890165011836,14.991203638441375,10.293738944252162,10.293738944252162,7.948083338234959,7.948083338234959,5.910709971340913,5.910709971340913,4.362266352260124,4.362266352260124,-3.2699999999999987,19.679209216711797,7.767757562277755,3.6711737704268605,176.64358015568916,20.223135460547994,23.13969073461038,5.647177220767728,0.0,0.0,6.031114512338072,0.0,23.074743693984296,5.098681808301038,0.0,0.0,43.52793314262447,31.394564281047796,18.34265078850934,18.681894674262168,23.18354078562439,0.0,19.497967953714344,0.0,31.40827208567429,29.850967552594536,53.857048590861375,0.0,0.0,10.216698334856808,25.080616331940057,0.0,0.0,56.37384546637915,0.0,11.63444168209179,30.867757189622985,36.65915541707259,0.0,5.647177220767728,0.0,86.0,17.73840806984009,18.681894674262168,0.0,12.072955341486033,55.191790228573055,18.55355575984923,12.263210640074686,21.678518264540784,4.89990973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+2436,DB15477,Alloin,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O,418.39800000000025,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-22.226797103881836,-0.02857331559062004,-29.0062255859375,-15.964557647705078,12.969489097595215,13.780900955200195,27.242149353027344,-20.534265518188477,-8.782122611999512,-6.373593807220459,21.752695083618164,18.44606590270996,-34.30918884277344,21.029191970825195,0.4903287887573242,-26.92087173461914,6.249941349029541,-15.181537628173828,13.204554557800293,20.604814529418945,-0.6372642517089844,16.540632247924805,-0.06206388771533966,16.10515785217285,-16.983768463134766,13.968141555786133,-9.360575675964355,-5.071081161499023,-19.303138732910156,-7.007729530334473,14.231313705444336,-23.5333251953125,22.243179321289062,13.422881126403809,4.560161113739014,-20.791473388671875,2.780717372894287,-19.234041213989258,-4.10648250579834,-22.460683822631836,12.523313522338867,11.13834285736084,-9.475362777709961,-24.090116500854492,-27.103742599487305,-4.705862045288086,43.54047775268555,17.18564796447754,-4.7424492835998535,-17.238290786743164,1.8974639177322388,-2.1101737022399902,6.172998905181885,21.513004302978516,12.495258331298828,13.268048286437988,10.277534484863281,40.245277404785156,-8.73543930053711,-0.4091804027557373,7.209124565124512,4.7696709632873535,-9.690144538879395,9.268291473388672,23.874704360961914,-19.815258026123047,2.3594913482666016,-9.69713020324707,12.706055641174316,19.81293487548828,-20.418743133544922,17.09846305847168,-17.62503433227539,19.700393676757812,-35.2977409362793,-17.27375602722168,-2.143394708633423,-21.26340103149414,-17.377735137939453,-31.343416213989258,3.4817662239074707,-12.286463737487793,-32.542747497558594,21.376014709472656,41.4145622253418,33.677066802978516,12.194581031799316,21.8980712890625,-5.935998439788818,-16.693115234375,-4.942026138305664,-10.746639251708984,7.760013103485107,22.213083267211914,3.549562931060791,-35.60965347290039,-0.7743319272994995,24.262943267822266,-18.142431259155273,12.813081741333008,13.080821785504325,-1.641334587847483,13.080821785504325,0.08425122826908527,418.39800000000025,396.2220000000002,418.12638228399993,160.0,0.0,1.9598885325931952,986.6825980598013,21.739758018147143,15.712058272886415,15.712058272886415,14.29413141548282,9.434330553947055,9.434330553947055,7.578948585043027,7.578948585043027,5.847086504066056,5.847086504066056,4.4096357747849995,4.4096357747849995,-2.53,20.731065966955285,7.620322785439554,2.9857216649798546,170.59601764299475,40.482554717684984,35.91488921756102,0.0,5.783244946364939,0.0,0.0,4.794537184071822,0.0,0.0,0.0,18.19910120538483,28.823088612014207,5.917906046161393,30.444633300168128,45.277091901756805,5.783244946364939,0.0,0.0,0.0,43.04461994941582,6.606881964512918,58.14909280079303,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,78.6556506135043,11.343744918312968,0.0,38.529700688718194,30.33183534230805,0.0,0.0,0.0,167.91,61.184258693577576,40.540228947956756,0.0,28.003317800071887,5.563451491696996,0.0,24.26546827384644,6.06636706846161,0.0,0.0,4.736862953800049,5.725157076719578,0.0,13.080821785504325,70.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+2437,DB15479,Zirconium chloride hydroxide,O[Zr]Cl,143.68400000000003,-44.97880935668945,-24.13088035583496,3.0389761924743652,1.2981996536254883,-26.0628662109375,-38.01041793823242,-12.287002563476562,-11.395358085632324,8.223682403564453,-60.361961364746094,2.9205617904663086,-38.018978118896484,0.3734792470932007,4.801210403442383,34.131683349609375,57.029762268066406,-35.7754020690918,20.57997703552246,2.7198476791381836,-41.50224304199219,38.919273376464844,-10.627155303955078,29.7203369140625,-49.3192138671875,-14.226696014404297,6.8227105140686035,47.2158203125,4.1739983558654785,16.24283790588379,9.338475227355957,-8.923330307006836,-71.08624267578125,10.899618148803711,49.13274383544922,-7.670746803283691,29.78791046142578,26.748241424560547,2.465510368347168,15.922962188720703,42.20132827758789,-17.171123504638672,17.421981811523438,-21.62207794189453,-11.70063591003418,37.188758850097656,-18.607860565185547,15.932909965515137,24.674829483032227,-38.69756317138672,-35.7968635559082,-60.35089111328125,-20.365341186523438,-29.2401123046875,73.04798126220703,-15.351191520690918,6.782408237457275,49.08985900878906,12.432650566101074,-42.815643310546875,45.41645050048828,-11.667961120605469,-27.664901733398438,-31.909679412841797,47.297645568847656,4.064792633056641,9.21696949005127,18.277772903442383,-7.384146690368652,-39.09571838378906,47.663475036621094,-20.861520767211914,-7.873456954956055,-46.347084045410156,-14.121410369873047,-20.519628524780273,-33.36246109008789,-53.12203598022461,19.79530143737793,-17.39830780029297,-34.562644958496094,-37.301090240478516,28.656005859375,-11.405406951904297,22.395586013793945,-30.014760971069336,4.19466495513916,-17.115848541259766,-38.159210205078125,3.8064589500427246,-13.59329605102539,22.741207122802734,13.65464973449707,40.64154052734375,9.796923637390137,32.92608642578125,-9.579245567321777,2.661914825439453,-1.3561242818832397,-8.728421211242676,-47.70526885986328,-5.931979467277415e-05,0.001732893637381494,0.00466674892231822,0.004672558046877384,0.002607983071357012,-0.0032355233561247587,0.004622096661478281,0.00017859307990875095,0.0026149910409003496,0.0006970476824790239,0.0032979913521558046,-0.00421797763556242,0.0015719503862783313,0.003891639644280076,-0.0015668183332309127,-0.00047136968350969255,-0.0005780658684670925,-0.0014863524120301008,-0.00040365170571021736,-0.002783320378512144,0.0018202407518401742,-0.0025279454421252012,0.00437742518261075,-0.004290655720978975,0.0034835576079785824,-0.0005294054863043129,0.0030565978959202766,-0.002746690297499299,0.001472459640353918,-0.003613508539274335,0.003293855581432581,-0.001905628014355898,-0.0010828179074451327,0.004523651674389839,0.0009918503928929567,-0.0023849874269217253,0.0012586968950927258,-0.0016611953033134341,0.0014892120379954576,-0.0009585071820765734,0.002835319610312581,-0.0007421147893182933,-0.003653215244412422,-0.004067484755069017,0.0013550141593441367,0.0010804582852870226,0.0001654664520174265,-9.622001380193979e-05,0.0012112059630453587,-0.0018608525861054659,-0.003728647716343403,-0.001258163247257471,-0.0047820815816521645,-0.0003307211445644498,0.0029084787238389254,-0.004864137154072523,-0.004961883649230003,0.002228911267593503,0.0024904347956180573,-0.00042859528912231326,0.0007069938583299518,0.00466606579720974,0.002307174727320671,0.0027292752638459206,-0.00455519137904048,0.004294590558856726,-0.0018726919079199433,0.0003132486599497497,0.003408984048292041,0.00031465079518966377,0.002311251824721694,0.003022181335836649,-0.004241100046783686,-0.003899215953424573,0.002903515938669443,-0.004462608601897955,-0.001114916754886508,0.004975218791514635,0.0008367447298951447,0.0012871518265455961,-0.004956407472491264,0.004237337503582239,-0.0030048994813114405,-0.004683994222432375,0.004300444386899471,-0.003696540603414178,0.0012735319323837757,0.003075092565268278,-0.0018696105107665062,0.002270051511004567,0.003333692904561758,-0.001427053357474506,0.0018292205641046166,-0.0008315480081364512,0.002460173796862364,-0.0029076498467475176,0.0012663970701396465,-0.004003683105111122,-0.0025828457437455654,-0.0045891813933849335,7.5048765432098765,-1.2977777777777775,7.5048765432098765,1.2977777777777775,143.68400000000003,142.676,141.876296732,18.0,2.0,1.6329931618554523,4.754887502163468,2.7071067811865475,1.3251780685091852,4.539146906077447,1.4142135623730951,0.4125890342545926,4.67697762178198,0.08451542547285165,1.5,0.0,0.0,0.0,0.0,1.133116883116883,4.133116883116883,3.133116883116883,3.1331168831168834,34.341604375078475,0.0,0.0,0.0,0.0,0.0,34.177661171634114,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.664804202102687,8.512856969531429,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.512856969531429,3.182841854465815,22.481962347636873,0.0,0.0,0.0,0.0,0.0,0.0,20.23,22.481962347636873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.695698823997244,7.5048765432098765,-1.2977777777777775,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.724012345679012,0.0,3.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.13,8.0718,-3.939846 +2438,DB15480,Resorcinol 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+2443,DB15594,Brilliant blue 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diff --git a/data/dtba_prediction/final_checked_result.csv b/data/dtba_prediction/final_checked_result.csv new file mode 100644 index 0000000..6a81fcd --- /dev/null +++ b/data/dtba_prediction/final_checked_result.csv @@ -0,0 +1,11 @@ +Name,SMILES,Binding Affinity (kcal/mol) +nafamostat,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,-8 +cimetropium,C[N+]1(CC2CC2)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,-6.9 +Inositol nicotinate,O=C(O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]1OC(=O)C1=CC=CN=C1)C1=CC=CN=C1,-5.8 +Podophyllin,COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O,-5.7 +asunaprevir,COC1=C2C=CC(Cl)=CC2=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)N=C1,-5.6 +Sorbinicate,O=C(OC[C@@H](OC(=O)C1=CN=CC=C1)[C@@H](OC(=O)C1=CN=CC=C1)[C@H](OC(=O)C1=CN=CC=C1)[C@H](COC(=O)C1=CN=CC=C1)OC(=O)C1=CN=CC=C1)C1=CN=CC=C1,-5 +isavuconazonium,CNCC(=O)OCC1=CC=CN=C1N(C)C(=O)OC(C)[N+]1=CN(C[C@@](O)([C@@H](C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)C2=C(F)C=CC(F)=C2)N=C1,-4.9 +betacarotene,C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,-4.4 +grazoprevir,COC1=CC2=C(C=C1)N=C1CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)OC1=N2)C(C)(C)C,-4.1 +Voxilaprevir,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=NC3=CC=C(OC)C=C3N=C1O2)C(C)(C)C,-3.9 diff --git a/data/preprocessing/README.md b/data/preprocessing/README.md new file mode 100644 index 0000000..180097c --- /dev/null +++ b/data/preprocessing/README.md @@ -0,0 +1,7 @@ +there are some datasets which are too large to be committed here, thus we just upload the datasets to google drive and provide the links here, those files are: +- **bindingdb.tsv**, the original data we obtained from BindingDB + - https://drive.google.com/open?id=15_1SldFoCOr3tcMe88OdbcmNqcd8pref +- **cleaned_bindingdb.csv** (output of ../../data_cleaning_and_munging.ipynb) + - https://drive.google.com/open?id=1ICAwPADuILENrkUZga73W2EK_1K2eVou +- **collected_smiles.txt** used to train SMILESVec (output of smiles-collection.ipynb) + - https://drive.google.com/open?id=1J8cDqOzxk8sTz86wlrjn0WWX031-OqAP diff --git a/data/preprocessing/smiles-collection.ipynb b/data/preprocessing/smiles-collection.ipynb new file mode 100644 index 0000000..564ce60 --- /dev/null +++ b/data/preprocessing/smiles-collection.ipynb @@ -0,0 +1,123 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import rdkit.Chem as Chem\n", + "import mol2vec\n", + "import gensim\n", + "import pickle\n", + "import tqdm\n", + "import pandas as pd\n", + "import numpy as np" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!wget https://www.ebi.ac.uk/chembl/dynamic-downloads/CHEMBL26-chembl_26_molecule-SnbhpLn6ptChj7FypS2n3HW9-ABh0Wgfj8HpoX_agpU=.csv.gz -o chembl_molecule.csv.gz\n", + "!gunzip CHEMBL26-chembl_26_molecule-SnbhpLn6ptChj7FypS2n3HW9-ABh0Wgfj8HpoX_agpU=.csv.gz\n", + "!mv CHEMBL26-chembl_26_molecule-SnbhpLn6ptChj7FypS2n3HW9-ABh0Wgfj8HpoX_agpU=.csv CHEMBL26.csv" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "bindingdb = pd.read_csv('data/proprocessing/cleaned_bindingdb.csv')\n", + "bindingdb_smiles = bindingdb['Ligand SMILES'].dropna().unique()\n", + "del bindingdb" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!head CHEMBL26.csv" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "chembl = pd.read_csv('CHEMBL26.csv', sep=';')\n", + "chembl_smiles = chembl.Smiles.dropna().unique()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smiles = set(chembl_smiles).union(set(bindingdb_smiles))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "filtered_smiles = []\n", + "for smi in tqdm.tqdm(smiles):\n", + " if Chem.MolFromSmiles(smi):\n", + " filtered_smiles.append(smi)\n", + "filtered_smiles = list(set(filtered_smiles))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open('collected_smiles.txt', 'w+') as f:\n", + " for smi in filtered_smiles:\n", + " f.write(smi+'\\n')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!wc -l collected_smiles.txt" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/data_cleaning_and_munging.ipynb b/data_cleaning_and_munging.ipynb new file mode 100644 index 0000000..094260d --- /dev/null +++ b/data_cleaning_and_munging.ipynb @@ -0,0 +1,158 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from rdkit.Chem import Descriptors\n", + "import rdkit.Chem as Chem\n", + "import pandas as pd\n", + "import numpy as np\n", + "import re" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "file = 'data/preprocessing/bindingdb.tsv'\n", + "outputfile = 'data/preprocessing/cleaned_bindingdb.csv'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "extra_columns_string = 'BindingDB Target Chain Sequence\\tPDB ID(s) of Target Chain\\tUniProt (SwissProt) Recommended Name of Target Chain\\tUniProt (SwissProt) Entry Name of Target Chain\\tUniProt (SwissProt) Primary ID of Target Chain\\tUniProt (SwissProt) Secondary ID(s) of Target Chain\\tUniProt (SwissProt) Alternative ID(s) of Target Chain\\tUniProt (TrEMBL) Submitted Name of Target Chain\\tUniProt (TrEMBL) Entry Name of Target Chain\\tUniProt (TrEMBL) Primary ID of Target Chain\\tUniProt (TrEMBL) Secondary ID(s) of Target Chain\\tUniProt (TrEMBL) Alternative ID(s) of Target Chain'\n", + "extra_columns = extra_columns_string.split('\\t')\n", + "\n", + "#columns to be used\n", + "columns_keep = [\"BindingDB Reactant_set_id\", \"Ligand SMILES\", \"Target Name Assigned by Curator or DataSource\", \"Ki (nM)\", \"Ki (nM)>or<\", \"IC50 (nM)\", \"IC50 (nM)>or<\", \"Kd (nM)>or<\", \"Kd (nM)\", \"EC50 (nM)\", \"EC50 (nM)>or<\", \"pH\", \"Temp (C)\", \"Number of Protein Chains in Target (>1 implies a multichain complex)\",'BindingDB Target Chain Sequence']\n", + "for i in range(1,19):\n", + " columns_keep.append(f'BindingDB Target Chain Sequence.{i}')\n", + " \n", + "#columns that need string replacing\n", + "columns_to_replace = ['Ki (nM)', 'IC50 (nM)', 'Kd (nM)', 'EC50 (nM)']\n", + "numeric_cols = columns_to_replace + ['BindingDB Reactant_set_id', 'Number of Protein Chains in Target (>1 implies a multichain complex)' ]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def add_column(df, columns):\n", + " for column in columns:\n", + " conditions = [\n", + " df[column].str.contains('<', regex=True, na = False),\n", + " df[column].str.contains('>', regex=True, na = False)\n", + " ]\n", + " choices = [ -1, 1]\n", + " df[f'{column}>or<'] = np.select(conditions, choices, default=0)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def convert_to_weight(smiles):\n", + " try:\n", + " m = Chem.MolFromSmiles(smiles)\n", + " return Descriptors.MolWt(m)\n", + " except:\n", + " return None" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#columns that need to be shifted\n", + "columns_for_shifting = ['Number of Protein Chains in Target (>1 implies a multichain complex)', 'BindingDB Target Chain Sequence','PDB ID(s) of Target Chain']\n", + "\n", + "def shift(df, indexes, columns = columns_for_shifting):\n", + " for index in indexes:\n", + " for i in range(len(columns)-1):\n", + " value = df.loc[index, columns[i+1]]\n", + " df.loc[index, columns[i]] = value\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "header = True\n", + "df = pd.read_csv(file, sep = '\\t', chunksize=100000)\n", + "for chunk in df:\n", + " #add -1 to <, 1 to > and else 0 to a new column for each of the columns to replace\n", + " add_column(chunk, columns_to_replace)\n", + " \n", + " #replace the symbols in the numeric files\n", + " for columns in columns_to_replace:\n", + " chunk[columns] = chunk[columns].str.replace('[><]', '')\n", + " chunk[columns] = chunk[columns].replace(r'^\\s*$', np.nan, regex=True)\n", + " \n", + " \n", + " #to_numeric for the numeric columns\n", + " chunk[numeric_cols] = chunk[numeric_cols].apply(pd.to_numeric, axis=1)\n", + " \n", + " #shifting the part where number of protein chains is null\n", + " if chunk[\"Number of Protein Chains in Target (>1 implies a multichain complex)\"].isnull().any():\n", + " indexes = chunk[chunk[\"Number of Protein Chains in Target (>1 implies a multichain complex)\"].isnull()]\n", + " shift(chunk, indexes.index)\n", + " \n", + " #drop unwanted columns\n", + " chunk = chunk[columns_keep]\n", + " \n", + " #calculate the molecular weight and drop the NaNs\n", + " chunk['MolWt'] = chunk['Ligand SMILES'].apply(convert_to_weight)\n", + " chunk = chunk[chunk['MolWt'].notna()]\n", + " \n", + "# output to csv\n", + " if header:\n", + " chunk.to_csv(outputfile)\n", + " header = False\n", + " else:\n", + " chunk.to_csv(outputfile, mode='a', header= None)\n", + "\n", + " #melt the file using extra columns\n", + "# chunk = pd.melt(chunk, id_vars = extra_columns)\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/feature_engineering.ipynb b/feature_engineering.ipynb new file mode 100644 index 0000000..2e93747 --- /dev/null +++ b/feature_engineering.ipynb @@ -0,0 +1,309 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from gensim.models import word2vec\n", + "import matplotlib.pyplot as plt\n", + "import gensim\n", + "import re\n", + "import os\n", + "import deepsmiles\n", + "import tqdm\n", + "import pickle\n", + "import numpy as np\n", + "import pandas as pd\n", + "import biovec\n", + "from mypackages.smilesvec import *\n", + "from mypackages.deepchem import *\n", + "pd.set_option('display.max_columns', 100)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Data\n", + "and somemore cleaning lol" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df = pd.read_csv('data/preprocessing/clean_bindingdb.csv').drop('Unnamed: 0', axis=1)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df.drop_duplicates(inplace=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "col = ['id', 'ligand_smiles', 'target_name', 'Ki', 'Ki_r', 'IC50', 'IC50_r', 'Kd_r', 'Kd', 'EC50', 'EC50_r', 'pH', 'temp', 'n_protein_chains']\n", + "for i in range(1, 20):\n", + " col.append('chain_' + str(i))\n", + "col.append('molwt')\n", + "df.columns = col" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df[['Ki_r', 'IC50_r', 'Kd_r', 'EC50_r']].fillna(0, inplace=True)\n", + "df['pH'].fillna(-1, inplace=True)\n", + "df['temp'] = pd.to_numeric(df.temp.str.replace('C', '').fillna(-1))\n", + "types = {'id': np.int32, 'Ki_r': np.int8, 'IC50_r': np.int8, 'Kd_r': np.int8, 'EC50_r': np.int8, 'pH': np.float16, 'temp': np.float16, 'molwt': np.float16}\n", + "df = df.astype(types)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "for i in range(1, 20):\n", + " df['chain_' + str(i)] = df['chain_' + str(i)].str.upper()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "has_target = ~df.chain_1.isnull() #checking whether the entry having at least one target, the dataset is a real mess, n_protein_chains is not accurate =(\n", + "for i in range(2, 20):\n", + " has_target = has_target | (~df['chain_'+str(i)].isnull())\n", + "\n", + "df = df[has_target]\n", + "df.dropna(subset=['ligand_smiles'], inplace=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "chain_col_name = ['chain_'+str(i) for i in range(1, 20)]\n", + "pv_col_name = ['pv_'+str(i) for i in range(1, 101)]\n", + "sv_col_name = ['sv_'+str(i) for i in range(1, 101)]\n", + "dc_col_name = ['dc_'+str(i) for i in range(1, 112)]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df.loc[:, chain_col_name] = df[chain_col_name].fillna('-1')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df = df[~((df.chain_1.str.contains('\\d', na=False)) & (df.chain_1 != '-1'))]\n", + "df = df[~((df.chain_2.str.contains('\\d', na=False)) & (df.chain_2 != '-1'))]\n", + "df = df[~((df.chain_2.str.contains('\\W', na=False)) & (df.chain_2 != '-1'))]" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# embedding" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "protvec = word2vec.Word2Vec.load('model/protvec.model')\n", + "smilesvec = word2vec.Word2Vec.load('model/smilesvec.model')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "new_cols = list(df.columns.values)\n", + "new_cols.extend(pv_col_name)\n", + "new_cols.extend(sv_col_name)\n", + "new_cols.extend(dc_col_name)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def protvec_has_vocab(protvec, chain):\n", + " for vv in biovec.utils.split_ngrams(chain, 3):\n", + " for v in vv:\n", + " if v not in protvec.wv.vocab:\n", + " return False\n", + " return True\n", + "\n", + "def protvec_online_train(protvec, chain):\n", + " corpus = biovec.utils.split_ngrams(chain, 3)\n", + " protvec.build_vocab(corpus, update=True)\n", + " protvec.train(corpus, epochs=protvec.epochs, total_examples=protvec.corpus_count)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ll = []\n", + "feat = RDKitDescriptors()\n", + "for i, row in tqdm.tqdm(df.iterrows()):\n", + " mol = Chem.MolFromSmiles(row.ligand_smiles) #checking validity of SMILES string\n", + " if not mol:\n", + " continue\n", + " pv = np.zeros(100)\n", + " for name in chain_col_name:\n", + " chain = row[name]\n", + " if chain != '-1':\n", + " if not protvec_has_vocab(protvec, chain):\n", + " protvec_online_train(protvec, chain)\n", + " pv += np.sum(protvec.to_vecs(chain), axis=0)\n", + "\n", + " smiles = row['ligand_smiles']\n", + " if not smilesvec.has_vocab(smiles):\n", + " smilesvec.online_train([smiles])\n", + " sv = smilesvec.to_vec(smiles)\n", + " \n", + " dc = feat.featurize([mol])\n", + " \n", + " ll.append(np.concatenate([row, pv, sv, dc[0]]))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import gc\n", + "del df\n", + "gc.collect()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "arr = np.vstack(ll)\n", + "del ll\n", + "gc.collect()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "full_df = pd.DataFrame(arr)\n", + "del arr\n", + "gc.collect()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "full_df.columns = new_cols" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "to_drop = ['n_protein_chains'] + chain_col_name\n", + "full_df.drop(to_drop, axis=1, inplace=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "types = {'id': np.int32, 'Ki': np.float64, 'Ki_r': np.int8, 'IC50': np.float64, 'IC50_r': np.int8, \n", + " 'Kd': np.float64, 'Kd_r': np.int8, 'EC50': np.float64, 'EC50_r': np.int8, 'pH': np.float16, \n", + " 'temp': np.float16, 'molwt': np.float16}\n", + "for c in pv_col_name + sv_col_name + dc_col_name:\n", + " types[c] = np.float32\n", + "\n", + "full_df = full_df.astype(types)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pickle.dump(full_df, open('data/dtba_prediction/featured_bindingdb', 'wb+'))" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/figure/README.md b/figure/README.md new file mode 100644 index 0000000..60fe749 --- /dev/null +++ b/figure/README.md @@ -0,0 +1 @@ +figures for report diff --git a/figure/mseloss.jpeg b/figure/mseloss.jpeg new file mode 100644 index 0000000..3e0b8a8 Binary files /dev/null and b/figure/mseloss.jpeg differ diff --git a/figure/smilesvec_example.png b/figure/smilesvec_example.png new file mode 100644 index 0000000..c3d8b51 Binary files /dev/null and b/figure/smilesvec_example.png differ diff --git a/model/README.md b/model/README.md new file mode 100644 index 0000000..16ccf7d --- /dev/null +++ b/model/README.md @@ -0,0 +1,7 @@ +This folder contains trained models +- purple_teletubbies.model + - our trained main regressor to predict pKd (output of ../purple_teletubbies_training.ipynb) +- standardscaler + - fiited on training data (output of ../purple_teletubbies_training.ipynb) +- protvec.model + - trained protvec (output of ../protvec_training.ipynb) diff --git a/model/protvec.model b/model/protvec.model new file mode 100644 index 0000000..e394006 Binary files /dev/null and b/model/protvec.model differ diff --git a/model/purple_teletubbies.model b/model/purple_teletubbies.model new file mode 100644 index 0000000..1bd9bd6 Binary files /dev/null and b/model/purple_teletubbies.model differ diff --git a/model/standardscaler b/model/standardscaler new file mode 100644 index 0000000..276b400 Binary files /dev/null and b/model/standardscaler differ diff --git a/mypackages/README.md b/mypackages/README.md new file mode 100644 index 0000000..2e4d369 --- /dev/null +++ b/mypackages/README.md @@ -0,0 +1,7 @@ +This folder contains implementations to be imported +- **deepchem.py** + - using RDKit.Chem.Descriptors to extract features from ligand SMILES +- **purple_teletubbies.py** + - our main main regressor to predict pKd +- **smilesvec.py** + - implementation of smilesvec to vectorize ligand SMILES diff --git a/mypackages/deepchem.py b/mypackages/deepchem.py new file mode 100644 index 0000000..80e0f7e --- /dev/null +++ b/mypackages/deepchem.py @@ -0,0 +1,68 @@ +import rdkit +from rdkit import Chem +from rdkit.Chem import Descriptors + +class Featurizer(object): + def featurize(self, mols, verbose=True, log_every_n=1000): + mols = list(mols) + + features = [] + + for i, mol in enumerate(mols): + if mol is not None: + features.append(self._featurize(mol)) + else: + features.append(np.array([])) + features = np.asarray(features) + return features + + def _featurize(self, mol): + raise NotImplementedError('Featurizer is not defined.') + + def __call__(self, mols): + return self.featurize(mols) + +class RDKitDescriptors(Featurizer): + name = 'descriptors' + + allowedDescriptors = set([ + 'MaxAbsPartialCharge', 'MinPartialCharge', 'MinAbsPartialCharge', + 'HeavyAtomMolWt', 'MaxAbsEStateIndex', 'NumRadicalElectrons', + 'NumValenceElectrons', 'MinAbsEStateIndex', 'MaxEStateIndex', + 'MaxPartialCharge', 'MinEStateIndex', 'ExactMolWt', 'MolWt', 'BalabanJ', + 'BertzCT', 'Chi0', 'Chi0n', 'Chi0v', 'Chi1', 'Chi1n', 'Chi1v', 'Chi2n', + 'Chi2v', 'Chi3n', 'Chi3v', 'Chi4n', 'Chi4v', 'HallKierAlpha', 'Ipc', + 'Kappa1', 'Kappa2', 'Kappa3', 'LabuteASA', 'PEOE_VSA1', 'PEOE_VSA10', + 'PEOE_VSA11', 'PEOE_VSA12', 'PEOE_VSA13', 'PEOE_VSA14', 'PEOE_VSA2', + 'PEOE_VSA3', 'PEOE_VSA4', 'PEOE_VSA5', 'PEOE_VSA6', 'PEOE_VSA7', + 'PEOE_VSA8', 'PEOE_VSA9', 'SMR_VSA1', 'SMR_VSA10', 'SMR_VSA2', 'SMR_VSA3', + 'SMR_VSA4', 'SMR_VSA5', 'SMR_VSA6', 'SMR_VSA7', 'SMR_VSA8', 'SMR_VSA9', + 'SlogP_VSA1', 'SlogP_VSA10', 'SlogP_VSA11', 'SlogP_VSA12', 'SlogP_VSA2', + 'SlogP_VSA3', 'SlogP_VSA4', 'SlogP_VSA5', 'SlogP_VSA6', 'SlogP_VSA7', + 'SlogP_VSA8', 'SlogP_VSA9', 'TPSA', 'EState_VSA1', 'EState_VSA10', + 'EState_VSA11', 'EState_VSA2', 'EState_VSA3', 'EState_VSA4', + 'EState_VSA5', 'EState_VSA6', 'EState_VSA7', 'EState_VSA8', 'EState_VSA9', + 'VSA_EState1', 'VSA_EState10', 'VSA_EState2', 'VSA_EState3', + 'VSA_EState4', 'VSA_EState5', 'VSA_EState6', 'VSA_EState7', 'VSA_EState8', + 'VSA_EState9', 'FractionCSP3', 'HeavyAtomCount', 'NHOHCount', 'NOCount', + 'NumAliphaticCarbocycles', 'NumAliphaticHeterocycles', + 'NumAliphaticRings', 'NumAromaticCarbocycles', 'NumAromaticHeterocycles', + 'NumAromaticRings', 'NumHAcceptors', 'NumHDonors', 'NumHeteroatoms', + 'NumRotatableBonds', 'NumSaturatedCarbocycles', + 'NumSaturatedHeterocycles', 'NumSaturatedRings', 'RingCount', 'MolLogP', + 'MolMR' + ]) + + def __init__(self): + self.descriptors = [] + self.descList = [] + for descriptor, function in Descriptors.descList: + if descriptor in self.allowedDescriptors: + self.descriptors.append(descriptor) + self.descList.append((descriptor, function)) + + def _featurize(self, mol): + rval = [] + for desc_name, function in self.descList: + rval.append(function(mol)) + return rval \ No newline at end of file diff --git a/mypackages/purple_teletubbies.py b/mypackages/purple_teletubbies.py new file mode 100644 index 0000000..7399e03 --- /dev/null +++ b/mypackages/purple_teletubbies.py @@ -0,0 +1,26 @@ +import torch.nn as nn +import torch.nn.functional as F + +class purple_teletubbies(nn.Module): + def __init__(self): + super(purple_teletubbies, self).__init__() + self.fc1 = nn.Linear(307, 400) + self.bn1 = nn.BatchNorm1d(400) + self.fc2 = nn.Linear(707, 300) + self.bn2 = nn.BatchNorm1d(300) + self.fc3 = nn.Linear(1007, 200) + self.bn3 = nn.BatchNorm1d(200) + self.fc4 = nn.Linear(1207, 1) + + def forward(self, x, is_train=False): + x1 = self.bn1(F.relu(self.fc1(x))) + if is_train: + x1 = F.dropout(x1, 0.3) + x2 = self.bn2(F.relu(self.fc2(torch.cat([x, x1], 1)))) + if is_train: + x2 = F.dropout(x2, 0.3) + x3 = self.bn3(F.relu(self.fc3(torch.cat([x, x1, x2], 1)))) + if is_train: + x3 = F.dropout(x3, 0.3) + x4 = self.fc4(torch.cat([x, x1, x2, x3], 1)) + return x4 \ No newline at end of file diff --git a/mypackages/smilesvec.py b/mypackages/smilesvec.py new file mode 100644 index 0000000..234884b --- /dev/null +++ b/mypackages/smilesvec.py @@ -0,0 +1,99 @@ +import deepsmiles +import gensim +import rdkit +from rdkit import Chem +import tqdm + +letters = ["D" ,"E", "J", "R", "L", "M", "T", "Z" ,"X", "d", "e", "j", "r", "m", "t", "z", "x"] + +ELEMENTS = ["\[.*?\]", "He", "Li", "Be", "Ne", "Na", "Mg", "Al", "Si", "Cl", "Ar", "Ca", "Ti", "Cr", "Mn", "Fe", + "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Zr", "Nb", "Tc", "Ru", "Rh", + "Pd", "Ag", "Cd", "Sb", "Te", "Xe", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", + "Dy", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "Re", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", + "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "Np", "Pu", "Am", "Bk", "Es", "Fm", "Md", + "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Uut", "Fl", "Uup", "Lv", "Uus", "Uuo"] + +deepsmiles_converter = deepsmiles.Converter(rings=True, branches=True) + +def split_ngrams(smiles, n): + lingoList = [] + + smiles = deepsmiles_converter.encode(smiles) + reps, upsmi = modifySMILES(smiles) + + if len(upsmi) < n: + while len(upsmi) < n: + upsmi = upsmi + "_" + + for index in range(len(upsmi)-(n-1)): + lingo = upsmi[index:index+n] + if containsFromList(lingo): + for index in range(len(reps)): + symbol, letter = reps[index].split(",") + lingo = lingo.replace(letter,symbol) + lingoList.append(lingo) + + return lingoList + +def modifySMILES(smiles): + replacements = {} + matched = 0 + + for el in ELEMENTS: + p = re.compile(el) + m = p.findall(smiles) + for found in set(m): + smiles = smiles.replace(found, letters[matched]) + replacements[matched] = found + "," + letters[matched] + matched = matched +1 + + return replacements, smiles + +def containsFromList(smitext): + for el in letters: + if smitext.find(el): + return True + return False + +def generate_corpus(smiles_file, output_corpus_file, n): + with open(output_corpus_file, 'w+') as out_file: + with open(smiles_file, 'r') as in_file: + for smiles in tqdm.tqdm(in_file): + lingos = split_ngrams(smiles, n) + out_file.write(' '.join(lingos)+'\n') + +class SMILESVec2(gensim.models.Word2Vec): + def __init__(self, smiles_file, output_corpus_file, n=8): + self.n = n + generate_corpus(smiles_file, output_corpus_file, n) + corpus = gensim.models.word2vec.Text8Corpus(output_corpus_file) + gensim.models.Word2Vec.__init__(self, corpus, size=100, window=25, min_count=1, sample=1e-4, negative=5, iter=20, sg=1, hs=0, workers=4) + + def online_train(self, smiles_list=None, smiles_file=None, output_corpus_file=None): + ''' + smiles_list <- a list of smiles + smiles_file <- file name of the file containing smiles + output_corpus_file <- smiles splitted into ngrams will be output to this file + ''' + if smiles_file: + if not output_corpus_file: + print('online training failed, "output_corpus_file" not provided') + return + generate_corpus(smiles_file, output_corpus_file, self.n) + corpus = gensim.models.word2vec.Text8Corpus(output_corpus_file) + elif smiles_list: + corpus = [split_ngrams(smiles, self.n) for smiles in smiles_list] + else: + print('online traning failed, either "smiles_file" or "smiles_list" has to be provided') + self.build_vocab(corpus, update=True) + self.train(corpus, epochs=self.epochs, total_examples=self.corpus_count, total_words=self.corpus_total_words) + + def has_vocab(self, smiles): + for v in split_ngrams(smiles, self.n): + if v not in self.wv.vocab: + return False + return True + + def to_vec(self, smiles): + ngram = split_ngrams(smiles, self.n) + return sum(self.wv[ngram]) \ No newline at end of file diff --git a/protvec_training.ipynb b/protvec_training.ipynb new file mode 100644 index 0000000..b9b62f0 --- /dev/null +++ b/protvec_training.ipynb @@ -0,0 +1,52 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import biovec" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pv = biovec.models.ProtVec(\"data/uniprot_sprot.fasta\", corpus_fname=\"data/uniprot_corpus.txt\", n=3)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pv.save('model/protvec.model')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/purple_teletubbies_training.ipynb b/purple_teletubbies_training.ipynb new file mode 100644 index 0000000..9613342 --- /dev/null +++ b/purple_teletubbies_training.ipynb @@ -0,0 +1,232 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pickle\n", + "import torch\n", + "import torch.nn as nn\n", + "import torch.nn.functional as F\n", + "import torch.optim as optim\n", + "from torch.utils.data import DataLoader, TensorDataset\n", + "from torch.autograd import Variable\n", + "from sklearn.model_selection import train_test_split\n", + "import matplotlib.pyplot as plt\n", + "import seaborn as sns; sns.set()\n", + "from sklearn.preprocessing import StandardScaler\n", + "import mypackages.purple_teletubbies.purple_teletubbies as purple_teletubbies # =)\n", + "import numpy as np\n", + "import pandas as pd" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "df_full = pickle.load(open('data/dtba_prediction/featured_bindingdb', 'rb'))\n", + "\n", + "feature = 'Kd'\n", + "drop_uncertain = True\n", + "classification = False\n", + "\n", + "df_full.dropna(subset=[feature], inplace=True)\n", + "df_full.drop_duplicates(inplace=True)\n", + "\n", + "\n", + "plt.tight_layout()\n", + "fig, (ax1, ax2, ax3) = plt.subplots(1, 3)\n", + "fig.set_figwidth(23)\n", + "fig.suptitle('Distribution of Label', fontsize=18)\n", + "ax1.hist(df_full[feature], bins=50)\n", + "ax1.set_ylabel('count')\n", + "ax1.set_xlabel('Kd (nM)')\n", + "\n", + "df_full.loc[df_full[feature]==0, feature] = 1e-9\n", + "df_full[feature] = -np.log10(df_full[feature])\n", + "ax2.hist(df_full[feature], bins=50)\n", + "ax2.set_xlabel('pKd')\n", + "\n", + "if drop_uncertain:\n", + " df_full = df_full[df_full[feature+'_r'] == 0]\n", + "\n", + "ax3.hist(df_full[feature], bins=50)\n", + "ax3.set_xlabel('pKd (after dropping uncertained values)')\n", + "\n", + "df_full['active'] = ((df_full[feature]+df_full[feature+'_r']) > -3).map({True: 1, False: 0}).astype(np.int8)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dc_col = ['dc_'+str(i) for i in range(1, 112)]\n", + "sv_col = ['sv_'+str(i) for i in range(1, 101)]\n", + "pv_col = ['sv_'+str(i) for i in range(1, 101)]\n", + "\n", + "df_full = df_full.sample(frac=1, replace=False, random_state=666).reset_index(drop=True)\n", + "X = df_full.drop(['id', 'ligand_smiles', 'target_name', 'Ki', 'IC50', 'Kd', 'EC50', 'active', 'Ki_r', 'Kd_r', 'IC50_r', 'pH', 'temp', 'EC50_r', 'dc_10', 'dc_11', 'dc_12', 'dc_13', 'dc_29'], axis=1).values\n", + "if classification:\n", + " y = df_full['active'].values.reshape(-1, 1)\n", + "else:\n", + " y = df_full[feature].astype(np.float64).values.reshape(-1, 1)\n", + "X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=69)\n", + "\n", + "X_train = torch.from_numpy(X_train)\n", + "X_test = torch.from_numpy(X_test)\n", + "y_train = torch.from_numpy(y_train)\n", + "y_test = torch.from_numpy(y_test)\n", + "\n", + "if torch.cuda.is_available():\n", + " print('using GPU')\n", + " device = torch.device('cuda')\n", + " X_train = X_train.to(device)\n", + " y_train = y_train.to(device)\n", + " X_test = X_test.to(device)\n", + " y_test = y_test.to(device)\n", + "\n", + "input_size = X.shape[1]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def train_model(model, optimizer, X_traini, y_traini, BATCH_SIZE, EPOCH, early_stop=True):\n", + " if classification:\n", + " criterion = torch.nn.BCEWithLogitsLoss()\n", + " else:\n", + " criterion = torch.nn.MSELoss()\n", + " X_train, X_val, y_train, y_val = train_test_split(X_traini, y_traini, test_size=0.2, random_state=123)\n", + " \n", + " standardscaler = StandardScaler()\n", + " X_train = torch.from_numpy(standardscaler.fit_transform(X_train))\n", + " X_val = torch.from_numpy(standardscaler.transform(X_val))\n", + " \n", + " train = TensorDataset(X_train, y_train)\n", + " train_loader = DataLoader(train, BATCH_SIZE, shuffle=False)\n", + "\n", + " all_train_loss = []\n", + " all_val_loss = []\n", + " if torch.cuda.is_available():\n", + " print('using GPU')\n", + " device = torch.device('cuda')\n", + " model = model.to(device)\n", + " criterion = criterion.to(device)\n", + " \n", + " best = 99999999999\n", + " early_stopping_count = 0\n", + " for epoch in range(EPOCH):\n", + " train_loss = 0\n", + " model.train()\n", + " for X_train, y_train in train_loader:\n", + " optimizer.zero_grad()\n", + " y_pred = model(X_train.float(), True)\n", + " loss = criterion(y_pred.double(), y_train.double())\n", + " loss.backward()\n", + " optimizer.step()\n", + " train_loss += loss.data.item()\n", + " train_loss /= len(train_loader)\n", + " all_train_loss.append(train_loss)\n", + " model.eval()\n", + " with torch.no_grad():\n", + " y_pred = model(X_val.float())\n", + " val_loss = criterion(y_pred.double(), y_val.double())\n", + " if val_loss < best:\n", + " best = val_loss\n", + " early_stopping_count = 0\n", + " elif early_stop:\n", + " early_stopping_count += 1\n", + " if early_stopping_count >= 20:\n", + " break\n", + " all_val_loss.append(val_loss)\n", + " print(f'epoch {epoch}: \\ntrain_loss: {train_loss}\\nval_loss: {val_loss}\\n============================================================')\n", + "\n", + " import matplotlib.pyplot as plt\n", + " ax = plt.plot(list(range(len(all_train_loss))), np.array(all_train_loss), label='train_loss')\n", + " plt.plot(list(range(len(all_val_loss))), np.array(all_val_loss), label='val_loss')\n", + " plt.title('Training and Validation Loss', fontsize=18)\n", + " plt.xlabel('epoch')\n", + " plt.ylabel('MSELoss')\n", + " plt.legend()\n", + " return standardscaler" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# model training" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "torch.manual_seed(7423)\n", + "model = purple_teletubbies()\n", + "optimizer = optim.Adam(model.parameters(), lr=0.00007)\n", + "standardscaler = train_model(model, optimizer, X_train, y_train, 512, 400)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "X_test = torch.from_numpy(standardscaler.transform(X_test))\n", + "F.mse_loss(model(X_test.float()), y_test.float())" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pickle.dump(standardscaler, open('model/standardscaler', 'wb+'))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "torch.save(model.state_dict(), 'model/purple_teletubbies.model')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/report.html b/report.html new file mode 100644 index 0000000..2a9027c --- /dev/null +++ b/report.html @@ -0,0 +1,15586 @@ + + + + +report + + + + + + + + + + + + + + + + + + + + + + + +
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+
In [1]:
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+
import pickle
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+import matplotlib.pyplot as plt
+import seaborn as sns; sns.set()
+import pandas as pd
+import numpy as np
+
+pd.set_option('display.max_columns', 325)
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+

Final report

by purple teletubbies

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+

Introduction

+Drug development is generally arduous, costly, and the success rate is dauntingly low. Thus, the identification of drug-target interactions (DTIs) has become a crucial step in early stages of drug discovery. Experimental confirmation of new DTIs is not an easy task, as in vitro experiments are laborious and time-consuming. Even if a confirmed DTI has been used for developing a new drug, the approval for human use of such new drugs can take many years and estimated cost may run over a billion US dollars (Dimasi et al., 2003). Hence, we developed a deep learning model to predict the $pK_{d}$ of drug-target pair to make a fast scan through currently approved drugs to combat nCoV-19. Validating the readily available and approved drugs is more practical to curb the harsh situation in the meantime of waiting for development of de novo drugs. +
+

+

$K_{d}$ is the equilibrium dissociative constant, the lower the value, the higher the binding affinity,
+while $pK_{d}$ is calculated as:
+$$pK_{d} = -log_{10} K_{d}$$

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+

Method

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Feature representation

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+As there is no one with domain knowledge in our team, we opt for the simple way which no advanced feature engineering with domain knowledge is needed. Only the SMILES(Simplified Molecular Input Line Entry System) of ligands and protein chain sequence of targets are used as the features for our model. $Word2Vec$ embedding method is used to vectorize both the SMILES and protein chain sequence into vectors of size 100 each. +

+For SMILES, we use $SMILESVec$ to implement the word2vec method by splitting each SMILES into words with size $8$ as shown in the figure below, the size is chosen as recent study shows that most of the maximum common substructure(MCS) in drugs is between 8 and 12 (see ./mypackages/smilesvec.py for implementation details). It is trained on 2650000++ SMILES collected from ChemBL and BindingDB. After that, a vector of size 107 about the properties of a ligand is also contructed using $RDKit Descriptors$ (see ./mypackages/deepchem.py).
+ + +

+For protein chain sequence, we use $protvec$ by importing $biovec$ module (see protvec_training.ipynb for traning details). Protvec implementation is quite similar to smilesvec except that it uses word of length 3. It is trained on 560000++ fasta entries from swissprot. Later, the three vectors are concatenated into a single vector. Thereby, our model take in an input of vector of size 307. The input data is scaled using standard scaler before fitting it to our model. +
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This is our remaining data after feature engineering and dropping unwanted features.

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In [2]:
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bindingdb = pickle.load(open('data/dtba_prediction/featured_bindingdb', 'rb'))
+bindingdb.head()
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Out[2]:
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34OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...HIV-1 Protease0.800NaN00NaNNaN05.537.0480.75-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.030466-3.345843-5.600704-15.464759-16.9243016.730280-0.032925-8.830231-3.361977-6.0237325.875745-9.23394316.6626870.37837310.258672-18.834290-12.111751-5.952177-4.7347227.5014438.600950-1.690314-5.722252-4.3173816.261699-20.834877-0.9618456.8876190.883834-19.397764-3.403943-3.728226-4.7121558.34596911.3945770.094941-2.250519-10.52158312.280575-11.723747-8.668578-3.93602226.154779-0.684471-16.310177-5.3401517.7453868.84808314.53552422.279816-6.369422-3.651896-14.3240182.0848772.85793313.4192323.301347-2.79751822.490782-11.83629313.1435276.905252-15.1707856.5023941.26672211.4642668.395714-7.538450-2.64477813.52616313.190746-3.8077739.7791676.1145255.013418-2.574172-11.2973937.2225365.9683377.185476-0.24981012.226903-5.342155-19.76949716.03686121.9474899.982956-3.7978928.197835-20.667355-16.817625-8.258881-7.6910732.1675748.118230-1.915202-41.81430111.186556-3.434381-12.98840311.18971314.110666-1.04674714.1106660.072666480.648987440.329010480.298798190.00.00.320220-0.3963770.3963770.3202201.626190905.41247624.62274620.58274520.58274517.07972013.20253213.20253210.20485210.2048527.4647037.4647035.2467375.246737-2.411.502652e+0825.67601612.5203026.840091208.74473625.11940212.2079320.0000000.00.06.0311150.0000004.7945370.0000000.073.50531855.56974019.69639412.08368220.1141196.0311150.09.7998195.91790675.65818819.69639471.7905730.00.0000000.0000004.7945370.0000000.00000075.13852712.8416435.91790649.65183360.6636700.00.0000000.084.23999824.29161515.0075920.012.63799731.84906249.6518330.0000000.00000070.4634930.0000005.1065270.0000000.00000017.79566232.1361502.0893450.47096618.8049304.5318521.3377620.0000000.55172435.03.06.01.01.02.02.00.02.04.03.06.012.01.01.02.04.03.6311136.967407
45OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...HIV-1 Protease0.990NaN00NaNNaN05.537.0466.50-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.030466-3.113831-5.154953-16.224634-17.2561285.558028-1.075628-8.321280-1.951502-5.5891036.815176-9.25431116.840921-0.84907610.758769-18.617264-12.764854-6.441748-4.2255956.8404678.679594-1.584470-5.905488-4.1804376.386771-21.353142-1.7157026.8937081.008232-19.226217-3.347697-2.876651-4.4997748.25824112.394489-0.151821-1.145949-9.71442512.266644-12.052460-8.610567-4.33637126.290098-1.407572-16.407999-4.3248568.1979058.12765513.87967121.422541-7.108951-3.826387-14.2465472.7164203.50550912.7485523.868863-2.16322721.324411-12.18897513.4327256.722917-15.1771675.3455571.76004111.3448397.973212-6.772626-3.12293814.06207512.682613-4.07145710.2660886.3144404.059960-2.792410-11.3280716.9621165.3096187.065070-1.34088212.030646-5.137328-19.49762716.52845821.85672210.443125-4.6717688.515821-19.681118-17.529922-8.459423-8.3062821.4348698.713696-1.554180-42.18441811.870632-3.096319-12.85456510.73192614.045111-1.05563614.0451110.089481466.622009428.317993466.283173184.00.00.320220-0.3963770.3963770.3202201.650406889.79382323.91563819.87563919.87563916.57972012.70253212.7025329.8512989.8512987.2147037.2147035.0699605.069960-2.419.236420e+0724.70628511.8260036.173954202.37980725.11940212.2079320.0000000.00.06.0311150.0000004.7945370.0000000.060.66367061.99055919.69639412.08368220.1141196.0311150.09.7998195.91790669.23736619.69639471.7905730.00.0000000.0000004.7945370.0000000.00000075.13852712.8416435.91790643.23101060.6636700.00.0000000.084.23999824.29161520.1141190.012.63799738.26988236.8101880.0000004.89990965.5635830.0000000.0000000.0000000.00000017.68521532.1326072.0745490.46618418.7016013.3561821.2503290.0000000.53571434.03.06.01.01.02.02.00.02.04.03.06.011.01.01.02.04.03.2410132.350403
+
+
+ +
+ +
+
+ +
+
+
+
+

Model training

+
+
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+
+
+
In [3]:
+
+
+
class purple_teletubbies(nn.Module):
+    def __init__(self):
+        super(purple_teletubbies, self).__init__()
+        self.fc1 = nn.Linear(307, 400)
+        self.bn1 = nn.BatchNorm1d(400)
+        self.fc2 = nn.Linear(707, 300)
+        self.bn2 = nn.BatchNorm1d(300)
+        self.fc3 = nn.Linear(1007, 200)
+        self.bn3 = nn.BatchNorm1d(200)
+        self.fc4 = nn.Linear(1207, 1)
+    
+    def forward(self, x, is_train=False):
+        x1 = self.bn1(F.relu(self.fc1(x)))
+        if is_train:
+            x1 = F.dropout(x1, 0.3)
+        x2 = self.bn2(F.relu(self.fc2(torch.cat([x, x1], 1))))
+        if is_train:
+            x2 = F.dropout(x2, 0.3)
+        x3 = self.bn3(F.relu(self.fc3(torch.cat([x, x1, x2], 1))))
+        if is_train:
+            x3 = F.dropout(x3, 0.3)
+        x4 = self.fc4(torch.cat([x, x1, x2, x3], 1))
+        return x4
+
+ +
+
+
+ +
+
+
+
+

+We use a fully connected network with dropout and batchnorm as our regressor model. The optimizer we use is Adam while the activation function is ReLU. It is trained with learning rate of 0.0007 and batch size 512. The maximum epoch is 400 with early stopping after 20 epoches without improvement on validation loss. The model is evaluated using MSELoss. In the end, it has test loss of 0.7995. (see model_training.ipynb for more details, all the random states are seeded in order to get reproducible results). The training process loss is depicted in the figure below.

+
+ +

MSELoss

+ +
+
+
+
+
+
+

Dataset

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+
In [4]:
+
+
+
bindingdb.shape
+
+ +
+
+
+ +
+
+ + +
+ +
Out[4]:
+ + + + +
+
(1811727, 325)
+
+ +
+ +
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+
In [5]:
+
+
+
(~bindingdb.Kd.isnull()).sum()
+
+ +
+
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+ + +
+ +
Out[5]:
+ + + + +
+
63610
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+
+We use drug-target binding affinity data from $bindingdb$. Out of more than 1.8 million data, we have only 63610 entries with $K_{d}$ not null. We convert it into $pK_{d}$ to make the data distribution more normal. However, there is one $pK_{d}$ value which comprises more than half of the dataset. After further investigation, those values are not exact in the original dataset, that is, they have > (larger than) or < (smaller than) symbol in the values. The $"Kd_r"$ column is engineered to indicate these uncertained values. We remove those values to avoid building a biased model and to build a more accurate regressor. After removing those values, the distribution is more normal, as shown below. +
+
+
+
+
+
+
In [6]:
+
+
+
feature = 'Kd'
+
+bindingdb.dropna(subset=[feature], inplace=True)
+bindingdb.drop_duplicates(inplace=True)
+
+plt.tight_layout()
+fig, (ax1, ax2, ax3) = plt.subplots(1, 3)
+fig.set_figwidth(23)
+fig.suptitle('Distribution of Label', fontsize=18)
+ax1.hist(bindingdb[feature], bins=50)
+ax1.set_ylabel('count')
+ax1.set_xlabel('Kd (nM)')
+
+bindingdb.loc[bindingdb[feature]==0, feature] = 1e-9
+bindingdb[feature] = -np.log10(bindingdb[feature])
+ax2.hist(bindingdb[feature], bins=50)
+ax2.set_xlabel('pKd')
+
+bindingdb = bindingdb[bindingdb[feature+'_r'] == 0]
+
+ax3.hist(bindingdb[feature], bins=50)
+ax3.set_xlabel('pKd (after dropping uncertained values)')
+
+ +
+
+
+ +
+
+ + +
+ +
Out[6]:
+ + + + +
+
Text(0.5, 0, 'pKd (after dropping uncertained values)')
+
+ +
+ +
+ +
+ + + + +
+
<Figure size 432x288 with 0 Axes>
+
+ +
+ +
+ +
+ + + + +
+ +
+ +
+ +
+
+ +
+
+
+
+

Results

+
+
+
+
+
+
+
+After training our model, we use it to scan the FDA approved drugs from DrugBank and DrugCentral against nCoV-19 main protease (see ./approved_drugs_validation.ipynb). Drugs with top predicted values are checked with pyrx to confirm the results, and the top drugs are reordered based on their binding affinity from pyrx. As the time is limited, we only checked the combined top twenty drugs from the two databases. The top ten drugs are listed below. +
+
+
+
+
+
+
In [7]:
+
+
+
results = pd.read_csv('data/dtba_prediction/final_checked_result.csv')[['Name', 'Binding Affinity (kcal/mol)']]
+results.index = np.arange(1, 11)
+
+ +
+
+
+ +
+
+
+
In [8]:
+
+
+
results
+
+ +
+
+
+ +
+
+ + +
+ +
Out[8]:
+ + + +
+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
NameBinding Affinity (kcal/mol)
1nafamostat-8.0
2cimetropium-6.9
3Inositol nicotinate-5.8
4Podophyllin-5.7
5asunaprevir-5.6
6Sorbinicate-5.0
7isavuconazonium-4.9
8betacarotene-4.4
9grazoprevir-4.1
10Voxilaprevir-3.9
+
+
+ +
+ +
+
+ +
+
+
+
+

Conclusion

+
+
+
+
+
+
+
+We developed a machine learning model to predict the $pK_{d}$ of drug-target binding without complicated feature engineering, only SMILES of ligands and protein sequence of targets have to be known in order to make prediction. Not only the model can be applied in this case, it can be applied for any de novo drugs or new virus in the future. The model can do scanning through a database very quickly. Here, however, we only scanned two database, more can be done, but the bottleneck exists at using virtual docking software to affirm the values, many time is taken for a just single drug. +
+
+
+
+
+
+
+

Final thought - what can be done better

+
+
+
+
+
+
+
+Frankly speaking, mseloss of 0.7995 on train set still leaves a lot to be desired. Better feature representation could be used which we don't have time to do so. SMILESVec should be trained with more SMILES as 2 millions is too less to represent the whole diversity. At our stage, after each online training of word2vec(SMILESVec) by encountering new vocabs(which we face a lot), the model have to be retrained. The SMILESVec which cannont represent the whole diversity cannot give accurate representation of SMILES. +
+
+
+
+
+
+ + + + + + diff --git a/report.ipynb b/report.ipynb new file mode 100644 index 0000000..74ea3e5 --- /dev/null +++ b/report.ipynb @@ -0,0 +1,2772 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import pickle\n", + "import torch\n", + "import torch.nn as nn\n", + "import torch.nn.functional as F\n", + "import matplotlib.pyplot as plt\n", + "import seaborn as sns; sns.set()\n", + "import pandas as pd\n", + "import numpy as np\n", + "\n", + "pd.set_option('display.max_columns', 325)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Final report

by purple teletubbies

" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Introduction\n", + "
\n", + "Drug development is generally arduous, costly, and the success rate is dauntingly low. Thus, the identification of drug-target interactions (DTIs) has become a crucial step in early stages of drug discovery. Experimental confirmation of new DTIs is not an easy task, as in vitro experiments are laborious and time-consuming. Even if a confirmed DTI has been used for developing a new drug, the approval for human use of such new drugs can take many years and estimated cost may run over a billion US dollars (Dimasi et al., 2003). Hence, we developed a deep learning model to predict the $pK_{d}$ of drug-target pair to make a fast scan through currently approved drugs to combat nCoV-19. Validating the readily available and approved drugs is more practical to curb the harsh situation in the meantime of waiting for development of de novo drugs.\n", + "
\n", + "
\n", + "
$K_{d}$ is the equilibrium dissociative constant, the lower the value, the higher the binding affinity,
\n", + "while $pK_{d}$ is calculated as:
\n", + "$$pK_{d} = -log_{10} K_{d}$$" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Method" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Feature representation" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "As there is no one with domain knowledge in our team, we opt for the simple way which no advanced feature engineering with domain knowledge is needed. Only the SMILES(Simplified Molecular Input Line Entry System) of ligands and protein chain sequence of targets are used as the features for our model. $Word2Vec$ embedding method is used to vectorize both the SMILES and protein chain sequence into vectors of size 100 each.\n", + "

\n", + "For SMILES, we use $SMILESVec$ to implement the word2vec method by splitting each SMILES into words with size $8$ as shown in the figure below, the size is chosen as recent study shows that most of the maximum common substructure(MCS) in drugs is between 8 and 12 (see ./mypackages/smilesvec.py for implementation details). It is trained on 2650000++ SMILES collected from ChemBL and BindingDB. After that, a vector of size 107 about the properties of a ligand is also contructed using $RDKit Descriptors$ (see ./mypackages/deepchem.py).
\n", + " \n", + "\n", + "

\n", + "For protein chain sequence, we use $protvec$ by importing $biovec$ module (see protvec_training.ipynb for traning details). Protvec implementation is quite similar to smilesvec except that it uses word of length 3. It is trained on 560000++ fasta entries from swissprot. Later, the three vectors are concatenated into a single vector. Thereby, our model take in an input of vector of size 307. The input data is scaled using standard scaler before fitting it to our model.\n", + "
" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This is our remaining data after feature engineering and dropping unwanted features." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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12O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn...HIV-1 Protease0.250NaN00NaNNaN05.537.0538.50-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.03046612.284675-12.539495-11.211814-22.7100915.2603897.999169-17.043762-7.6850492.6073135.0005962.9613033.112667-8.18790810.193746-22.343365-17.865654-35.691372-9.89645112.61686724.348326-26.0283911.7777671.48946915.371286-11.200277-11.032424-3.2458151.887945-34.806908-25.0929661.039130-15.206747-5.6908916.0905141.44249711.478331-10.9623607.776518-4.360271-12.0624728.83859621.538713-4.103340-12.516434-6.03808413.8795859.2611624.52530819.411238-4.367534-4.744027-7.2162327.071353-5.88658638.327213-10.160272-9.05125331.595966-29.59591315.9537537.834676-13.520537-2.392198-22.0206667.697773-2.285150-19.54848321.90358914.71818022.339769-21.96927829.815941-13.00592827.719027-9.8511811.283820-1.5422858.6287649.1989562.45885219.549921-6.420523-25.9405826.00723231.47087712.5754659.13506316.411585-16.273352-9.387171-7.401718-7.915889-15.594508-0.523490-12.825480-63.02502413.1456525.437164-22.0360227.09481014.347425-1.16384514.3474250.244306538.651978504.380005538.269226206.00.00.320779-0.3881710.3881710.3207791.5008931267.48339827.73563022.12166222.12166219.59735713.41773513.4177359.9506339.9506337.2693137.2693135.1813975.181397-4.471.974863e+0927.11032513.0554756.562549233.02607720.01287512.2079320.0000000.00.06.03111510.1973644.79453710.1973640.084.96775123.96854636.61010424.47736915.00759218.1831550.030.1945460.00000037.13325913.089513119.8568880.00.0000000.0000004.7945370.0000000.00000083.81983912.8416430.00000022.25380597.6030880.012.1520400.0121.37000324.29161515.0075920.019.12062612.84164322.2538050.00000034.58719384.96775120.3947280.0000000.0000000.00000017.69693636.8226663.7085120.00000017.97806712.9499790.5105070.0000000.25806540.04.09.00.01.01.02.02.04.05.04.09.010.00.01.01.05.03.5414153.932999
23O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=...HIV-1 Protease0.410NaN00NaNNaN05.537.0486.50-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.0304666.500303-14.623986-8.921134-17.9741423.3292172.622302-14.765245-9.740180-1.4078183.719025-0.1682084.694672-6.7576547.727359-19.784897-13.187289-23.091990-2.99238510.96095417.876093-16.243872-5.708692-0.30184011.548803-14.833461-5.353236-1.2550840.464891-27.005650-18.4036771.458161-9.101050-4.3828204.814194-1.2790431.813537-11.1546334.155777-8.511525-11.694995-0.35985312.677879-1.497001-12.821041-6.59222214.9985569.3802903.70115118.843103-3.307869-1.828197-6.0358088.673556-1.97072423.820894-8.475119-4.67468523.470974-19.09558717.9490574.418231-16.196339-0.018772-14.6689209.930573-0.012126-14.25848713.5501179.16033012.796918-19.57601922.589302-10.90145017.169477-8.251735-1.4170760.5463958.3552205.0426105.78218711.751690-4.593117-25.0295376.55161219.18852412.0558230.26072114.969275-14.792172-10.266983-1.284760-8.833868-10.0121793.067388-9.544791-51.84152615.9065245.311044-15.5899195.06871014.170726-1.08852214.1707260.128513486.615997452.343994486.263092188.00.00.320505-0.3881710.3881710.3205051.4859151131.85046424.90720220.35661120.35661117.59735712.76439212.7643929.9600049.9600047.2893527.2893525.1056235.105623-3.422.797504e+0824.28219411.1000375.689038211.62043820.01287512.2079320.0000000.00.06.0311155.0986824.7945375.0986820.072.81571242.72809624.84980818.28052515.00759212.1071350.019.9971835.91790649.97489913.08951395.8237300.00.0000000.0000004.7945370.0000000.00000073.62248212.8416435.91790629.53199879.1333770.06.0760200.092.69000224.29161515.0075920.06.03111531.84906229.5319980.00000017.29359677.71562210.1973640.0000000.0000000.00000017.74025029.8642142.9630840.44959418.5703818.3245490.9212630.0000000.37931036.03.07.01.01.02.02.01.03.04.03.07.09.01.01.02.05.03.5149139.035294
34OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...HIV-1 Protease0.800NaN00NaNNaN05.537.0480.75-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.030466-3.345843-5.600704-15.464759-16.9243016.730280-0.032925-8.830231-3.361977-6.0237325.875745-9.23394316.6626870.37837310.258672-18.834290-12.111751-5.952177-4.7347227.5014438.600950-1.690314-5.722252-4.3173816.261699-20.834877-0.9618456.8876190.883834-19.397764-3.403943-3.728226-4.7121558.34596911.3945770.094941-2.250519-10.52158312.280575-11.723747-8.668578-3.93602226.154779-0.684471-16.310177-5.3401517.7453868.84808314.53552422.279816-6.369422-3.651896-14.3240182.0848772.85793313.4192323.301347-2.79751822.490782-11.83629313.1435276.905252-15.1707856.5023941.26672211.4642668.395714-7.538450-2.64477813.52616313.190746-3.8077739.7791676.1145255.013418-2.574172-11.2973937.2225365.9683377.185476-0.24981012.226903-5.342155-19.76949716.03686121.9474899.982956-3.7978928.197835-20.667355-16.817625-8.258881-7.6910732.1675748.118230-1.915202-41.81430111.186556-3.434381-12.98840311.18971314.110666-1.04674714.1106660.072666480.648987440.329010480.298798190.00.00.320220-0.3963770.3963770.3202201.626190905.41247624.62274620.58274520.58274517.07972013.20253213.20253210.20485210.2048527.4647037.4647035.2467375.246737-2.411.502652e+0825.67601612.5203026.840091208.74473625.11940212.2079320.0000000.00.06.0311150.0000004.7945370.0000000.073.50531855.56974019.69639412.08368220.1141196.0311150.09.7998195.91790675.65818819.69639471.7905730.00.0000000.0000004.7945370.0000000.00000075.13852712.8416435.91790649.65183360.6636700.00.0000000.084.23999824.29161515.0075920.012.63799731.84906249.6518330.0000000.00000070.4634930.0000005.1065270.0000000.00000017.79566232.1361502.0893450.47096618.8049304.5318521.3377620.0000000.55172435.03.06.01.01.02.02.00.02.04.03.06.012.01.01.02.04.03.6311136.967407
45OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...HIV-1 Protease0.990NaN00NaNNaN05.537.0466.50-12.365314-8.059343-1.466848-0.820672-6.939306-10.748078-4.170938-3.456434.829879-21.118332.567362-12.259262-2.935864-0.45247812.36727817.600216-12.4262916.1787120.189721-13.58282511.279273-3.46111611.508619-14.591913-4.5257952.05081913.972644-0.1423656.4380931.738649-4.102619-22.5211112.61552511.611776-3.5249667.4363318.4175360.8402254.17255613.876989-7.8284025.536438-6.249434-4.22183311.07686-6.1203544.8740569.107033-10.163392-10.182342-20.171154-7.311185-8.94571723.906462-4.2494621.0517814.869734.157806-14.75342817.007236-3.25788-9.013313-8.89820911.234571.4514834.6137236.900777-1.438853-12.38893716.581902-6.256364-0.427655-13.187557-3.678493-7.879209-7.010134-18.4091285.658381-5.343101-11.869392-12.00726812.615641-3.8356045.928756-11.197845-0.377606-6.595539-12.3018590.615206-6.258244.244752.40889710.9807611.76330511.3034-2.081758-1.0169711.10648-2.972988-15.030466-3.113831-5.154953-16.224634-17.2561285.558028-1.075628-8.321280-1.951502-5.5891036.815176-9.25431116.840921-0.84907610.758769-18.617264-12.764854-6.441748-4.2255956.8404678.679594-1.584470-5.905488-4.1804376.386771-21.353142-1.7157026.8937081.008232-19.226217-3.347697-2.876651-4.4997748.25824112.394489-0.151821-1.145949-9.71442512.266644-12.052460-8.610567-4.33637126.290098-1.407572-16.407999-4.3248568.1979058.12765513.87967121.422541-7.108951-3.826387-14.2465472.7164203.50550912.7485523.868863-2.16322721.324411-12.18897513.4327256.722917-15.1771675.3455571.76004111.3448397.973212-6.772626-3.12293814.06207512.682613-4.07145710.2660886.3144404.059960-2.792410-11.3280716.9621165.3096187.065070-1.34088212.030646-5.137328-19.49762716.52845821.85672210.443125-4.6717688.515821-19.681118-17.529922-8.459423-8.3062821.4348698.713696-1.554180-42.18441811.870632-3.096319-12.85456510.73192614.045111-1.05563614.0451110.089481466.622009428.317993466.283173184.00.00.320220-0.3963770.3963770.3202201.650406889.79382323.91563819.87563919.87563916.57972012.70253212.7025329.8512989.8512987.2147037.2147035.0699605.069960-2.419.236420e+0724.70628511.8260036.173954202.37980725.11940212.2079320.0000000.00.06.0311150.0000004.7945370.0000000.060.66367061.99055919.69639412.08368220.1141196.0311150.09.7998195.91790669.23736619.69639471.7905730.00.0000000.0000004.7945370.0000000.00000075.13852712.8416435.91790643.23101060.6636700.00.0000000.084.23999824.29161520.1141190.012.63799738.26988236.8101880.0000004.89990965.5635830.0000000.0000000.0000000.00000017.68521532.1326072.0745490.46618418.7016013.3561821.2503290.0000000.53571434.03.06.01.01.02.02.00.02.04.03.06.011.01.01.02.04.03.2410132.350403
\n", + "
" + ], + "text/plain": [ + " id ligand_smiles target_name \\\n", + "0 1 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 HIV-1 Protease \n", + "1 2 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn... HIV-1 Protease \n", + "2 3 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=... HIV-1 Protease \n", + "3 4 OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@... HIV-1 Protease \n", + "4 5 OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H... HIV-1 Protease \n", + "\n", + " Ki Ki_r IC50 IC50_r Kd_r Kd EC50 EC50_r pH temp molwt \\\n", + "0 0.24 0 NaN 0 0 NaN NaN 0 5.5 37.0 475.25 \n", + "1 0.25 0 NaN 0 0 NaN NaN 0 5.5 37.0 538.50 \n", + "2 0.41 0 NaN 0 0 NaN NaN 0 5.5 37.0 486.50 \n", + "3 0.80 0 NaN 0 0 NaN NaN 0 5.5 37.0 480.75 \n", + "4 0.99 0 NaN 0 0 NaN NaN 0 5.5 37.0 466.50 \n", + "\n", + " pv_1 pv_2 pv_3 pv_4 pv_5 pv_6 pv_7 \\\n", + "0 -12.365314 -8.059343 -1.466848 -0.820672 -6.939306 -10.748078 -4.170938 \n", + "1 -12.365314 -8.059343 -1.466848 -0.820672 -6.939306 -10.748078 -4.170938 \n", + "2 -12.365314 -8.059343 -1.466848 -0.820672 -6.939306 -10.748078 -4.170938 \n", + "3 -12.365314 -8.059343 -1.466848 -0.820672 -6.939306 -10.748078 -4.170938 \n", + "4 -12.365314 -8.059343 -1.466848 -0.820672 -6.939306 -10.748078 -4.170938 \n", + "\n", + " pv_8 pv_9 pv_10 pv_11 pv_12 pv_13 pv_14 \\\n", + "0 -3.45643 4.829879 -21.11833 2.567362 -12.259262 -2.935864 -0.452478 \n", + "1 -3.45643 4.829879 -21.11833 2.567362 -12.259262 -2.935864 -0.452478 \n", + "2 -3.45643 4.829879 -21.11833 2.567362 -12.259262 -2.935864 -0.452478 \n", + "3 -3.45643 4.829879 -21.11833 2.567362 -12.259262 -2.935864 -0.452478 \n", + "4 -3.45643 4.829879 -21.11833 2.567362 -12.259262 -2.935864 -0.452478 \n", + "\n", + " pv_15 pv_16 pv_17 pv_18 pv_19 pv_20 pv_21 \\\n", + "0 12.367278 17.600216 -12.426291 6.178712 0.189721 -13.582825 11.279273 \n", + "1 12.367278 17.600216 -12.426291 6.178712 0.189721 -13.582825 11.279273 \n", + "2 12.367278 17.600216 -12.426291 6.178712 0.189721 -13.582825 11.279273 \n", + "3 12.367278 17.600216 -12.426291 6.178712 0.189721 -13.582825 11.279273 \n", + "4 12.367278 17.600216 -12.426291 6.178712 0.189721 -13.582825 11.279273 \n", + "\n", + " pv_22 pv_23 pv_24 pv_25 pv_26 pv_27 pv_28 \\\n", + "0 -3.461116 11.508619 -14.591913 -4.525795 2.050819 13.972644 -0.142365 \n", + "1 -3.461116 11.508619 -14.591913 -4.525795 2.050819 13.972644 -0.142365 \n", + "2 -3.461116 11.508619 -14.591913 -4.525795 2.050819 13.972644 -0.142365 \n", + "3 -3.461116 11.508619 -14.591913 -4.525795 2.050819 13.972644 -0.142365 \n", + "4 -3.461116 11.508619 -14.591913 -4.525795 2.050819 13.972644 -0.142365 \n", + "\n", + " pv_29 pv_30 pv_31 pv_32 pv_33 pv_34 pv_35 \\\n", + "0 6.438093 1.738649 -4.102619 -22.521111 2.615525 11.611776 -3.524966 \n", + "1 6.438093 1.738649 -4.102619 -22.521111 2.615525 11.611776 -3.524966 \n", + "2 6.438093 1.738649 -4.102619 -22.521111 2.615525 11.611776 -3.524966 \n", + "3 6.438093 1.738649 -4.102619 -22.521111 2.615525 11.611776 -3.524966 \n", + "4 6.438093 1.738649 -4.102619 -22.521111 2.615525 11.611776 -3.524966 \n", + "\n", + " pv_36 pv_37 pv_38 pv_39 pv_40 pv_41 pv_42 \\\n", + "0 7.436331 8.417536 0.840225 4.172556 13.876989 -7.828402 5.536438 \n", + "1 7.436331 8.417536 0.840225 4.172556 13.876989 -7.828402 5.536438 \n", + "2 7.436331 8.417536 0.840225 4.172556 13.876989 -7.828402 5.536438 \n", + "3 7.436331 8.417536 0.840225 4.172556 13.876989 -7.828402 5.536438 \n", + "4 7.436331 8.417536 0.840225 4.172556 13.876989 -7.828402 5.536438 \n", + "\n", + " pv_43 pv_44 pv_45 pv_46 pv_47 pv_48 pv_49 \\\n", + "0 -6.249434 -4.221833 11.07686 -6.120354 4.874056 9.107033 -10.163392 \n", + "1 -6.249434 -4.221833 11.07686 -6.120354 4.874056 9.107033 -10.163392 \n", + "2 -6.249434 -4.221833 11.07686 -6.120354 4.874056 9.107033 -10.163392 \n", + "3 -6.249434 -4.221833 11.07686 -6.120354 4.874056 9.107033 -10.163392 \n", + "4 -6.249434 -4.221833 11.07686 -6.120354 4.874056 9.107033 -10.163392 \n", + "\n", + " pv_50 pv_51 pv_52 pv_53 pv_54 pv_55 pv_56 \\\n", + "0 -10.182342 -20.171154 -7.311185 -8.945717 23.906462 -4.249462 1.05178 \n", + "1 -10.182342 -20.171154 -7.311185 -8.945717 23.906462 -4.249462 1.05178 \n", + "2 -10.182342 -20.171154 -7.311185 -8.945717 23.906462 -4.249462 1.05178 \n", + "3 -10.182342 -20.171154 -7.311185 -8.945717 23.906462 -4.249462 1.05178 \n", + "4 -10.182342 -20.171154 -7.311185 -8.945717 23.906462 -4.249462 1.05178 \n", + "\n", + " pv_57 pv_58 pv_59 pv_60 pv_61 pv_62 pv_63 \\\n", + "0 14.86973 4.157806 -14.753428 17.007236 -3.25788 -9.013313 -8.898209 \n", + "1 14.86973 4.157806 -14.753428 17.007236 -3.25788 -9.013313 -8.898209 \n", + "2 14.86973 4.157806 -14.753428 17.007236 -3.25788 -9.013313 -8.898209 \n", + "3 14.86973 4.157806 -14.753428 17.007236 -3.25788 -9.013313 -8.898209 \n", + "4 14.86973 4.157806 -14.753428 17.007236 -3.25788 -9.013313 -8.898209 \n", + "\n", + " pv_64 pv_65 pv_66 pv_67 pv_68 pv_69 pv_70 \\\n", + "0 11.23457 1.451483 4.613723 6.900777 -1.438853 -12.388937 16.581902 \n", + "1 11.23457 1.451483 4.613723 6.900777 -1.438853 -12.388937 16.581902 \n", + "2 11.23457 1.451483 4.613723 6.900777 -1.438853 -12.388937 16.581902 \n", + "3 11.23457 1.451483 4.613723 6.900777 -1.438853 -12.388937 16.581902 \n", + "4 11.23457 1.451483 4.613723 6.900777 -1.438853 -12.388937 16.581902 \n", + "\n", + " pv_71 pv_72 pv_73 pv_74 pv_75 pv_76 pv_77 \\\n", + "0 -6.256364 -0.427655 -13.187557 -3.678493 -7.879209 -7.010134 -18.409128 \n", + "1 -6.256364 -0.427655 -13.187557 -3.678493 -7.879209 -7.010134 -18.409128 \n", + "2 -6.256364 -0.427655 -13.187557 -3.678493 -7.879209 -7.010134 -18.409128 \n", + "3 -6.256364 -0.427655 -13.187557 -3.678493 -7.879209 -7.010134 -18.409128 \n", + "4 -6.256364 -0.427655 -13.187557 -3.678493 -7.879209 -7.010134 -18.409128 \n", + "\n", + " pv_78 pv_79 pv_80 pv_81 pv_82 pv_83 pv_84 \\\n", + "0 5.658381 -5.343101 -11.869392 -12.007268 12.615641 -3.835604 5.928756 \n", + "1 5.658381 -5.343101 -11.869392 -12.007268 12.615641 -3.835604 5.928756 \n", + "2 5.658381 -5.343101 -11.869392 -12.007268 12.615641 -3.835604 5.928756 \n", + "3 5.658381 -5.343101 -11.869392 -12.007268 12.615641 -3.835604 5.928756 \n", + "4 5.658381 -5.343101 -11.869392 -12.007268 12.615641 -3.835604 5.928756 \n", + "\n", + " pv_85 pv_86 pv_87 pv_88 pv_89 pv_90 pv_91 \\\n", + "0 -11.197845 -0.377606 -6.595539 -12.301859 0.615206 -6.25824 4.24475 \n", + "1 -11.197845 -0.377606 -6.595539 -12.301859 0.615206 -6.25824 4.24475 \n", + "2 -11.197845 -0.377606 -6.595539 -12.301859 0.615206 -6.25824 4.24475 \n", + "3 -11.197845 -0.377606 -6.595539 -12.301859 0.615206 -6.25824 4.24475 \n", + "4 -11.197845 -0.377606 -6.595539 -12.301859 0.615206 -6.25824 4.24475 \n", + "\n", + " pv_92 pv_93 pv_94 pv_95 pv_96 pv_97 pv_98 \\\n", + "0 2.408897 10.980761 1.763305 11.3034 -2.081758 -1.016971 1.10648 \n", + "1 2.408897 10.980761 1.763305 11.3034 -2.081758 -1.016971 1.10648 \n", + "2 2.408897 10.980761 1.763305 11.3034 -2.081758 -1.016971 1.10648 \n", + "3 2.408897 10.980761 1.763305 11.3034 -2.081758 -1.016971 1.10648 \n", + "4 2.408897 10.980761 1.763305 11.3034 -2.081758 -1.016971 1.10648 \n", + "\n", + " pv_99 pv_100 sv_1 sv_2 sv_3 sv_4 sv_5 \\\n", + "0 -2.972988 -15.030466 -11.283811 2.557599 3.643901 1.231730 10.628792 \n", + "1 -2.972988 -15.030466 12.284675 -12.539495 -11.211814 -22.710091 5.260389 \n", + "2 -2.972988 -15.030466 6.500303 -14.623986 -8.921134 -17.974142 3.329217 \n", + "3 -2.972988 -15.030466 -3.345843 -5.600704 -15.464759 -16.924301 6.730280 \n", + "4 -2.972988 -15.030466 -3.113831 -5.154953 -16.224634 -17.256128 5.558028 \n", + "\n", + " sv_6 sv_7 sv_8 sv_9 sv_10 sv_11 sv_12 \\\n", + "0 -2.213636 -1.676826 2.251702 0.277818 -2.322391 2.926505 11.713250 \n", + "1 7.999169 -17.043762 -7.685049 2.607313 5.000596 2.961303 3.112667 \n", + "2 2.622302 -14.765245 -9.740180 -1.407818 3.719025 -0.168208 4.694672 \n", + "3 -0.032925 -8.830231 -3.361977 -6.023732 5.875745 -9.233943 16.662687 \n", + "4 -1.075628 -8.321280 -1.951502 -5.589103 6.815176 -9.254311 16.840921 \n", + "\n", + " sv_13 sv_14 sv_15 sv_16 sv_17 sv_18 sv_19 \\\n", + "0 -3.485082 16.225645 -1.316037 -6.195838 -8.702117 -3.921040 19.834160 \n", + "1 -8.187908 10.193746 -22.343365 -17.865654 -35.691372 -9.896451 12.616867 \n", + "2 -6.757654 7.727359 -19.784897 -13.187289 -23.091990 -2.992385 10.960954 \n", + "3 0.378373 10.258672 -18.834290 -12.111751 -5.952177 -4.734722 7.501443 \n", + "4 -0.849076 10.758769 -18.617264 -12.764854 -6.441748 -4.225595 6.840467 \n", + "\n", + " sv_20 sv_21 sv_22 sv_23 sv_24 sv_25 sv_26 \\\n", + "0 12.842640 0.405306 -0.950524 2.148253 6.038494 2.480601 -3.047265 \n", + "1 24.348326 -26.028391 1.777767 1.489469 15.371286 -11.200277 -11.032424 \n", + "2 17.876093 -16.243872 -5.708692 -0.301840 11.548803 -14.833461 -5.353236 \n", + "3 8.600950 -1.690314 -5.722252 -4.317381 6.261699 -20.834877 -0.961845 \n", + "4 8.679594 -1.584470 -5.905488 -4.180437 6.386771 -21.353142 -1.715702 \n", + "\n", + " sv_27 sv_28 sv_29 sv_30 sv_31 sv_32 sv_33 \\\n", + "0 9.666776 8.763798 -22.085663 5.941692 -9.985154 1.058916 6.987020 \n", + "1 -3.245815 1.887945 -34.806908 -25.092966 1.039130 -15.206747 -5.690891 \n", + "2 -1.255084 0.464891 -27.005650 -18.403677 1.458161 -9.101050 -4.382820 \n", + "3 6.887619 0.883834 -19.397764 -3.403943 -3.728226 -4.712155 8.345969 \n", + "4 6.893708 1.008232 -19.226217 -3.347697 -2.876651 -4.499774 8.258241 \n", + "\n", + " sv_34 sv_35 sv_36 sv_37 sv_38 sv_39 \\\n", + "0 10.481554 15.169494 -7.136777 -8.942364 -18.260017 11.553541 \n", + "1 6.090514 1.442497 11.478331 -10.962360 7.776518 -4.360271 \n", + "2 4.814194 -1.279043 1.813537 -11.154633 4.155777 -8.511525 \n", + "3 11.394577 0.094941 -2.250519 -10.521583 12.280575 -11.723747 \n", + "4 12.394489 -0.151821 -1.145949 -9.714425 12.266644 -12.052460 \n", + "\n", + " sv_40 sv_41 sv_42 sv_43 sv_44 sv_45 sv_46 \\\n", + "0 -14.917837 2.331198 9.379317 2.990928 -8.773680 -17.686558 1.490206 \n", + "1 -12.062472 8.838596 21.538713 -4.103340 -12.516434 -6.038084 13.879585 \n", + "2 -11.694995 -0.359853 12.677879 -1.497001 -12.821041 -6.592222 14.998556 \n", + "3 -8.668578 -3.936022 26.154779 -0.684471 -16.310177 -5.340151 7.745386 \n", + "4 -8.610567 -4.336371 26.290098 -1.407572 -16.407999 -4.324856 8.197905 \n", + "\n", + " sv_47 sv_48 sv_49 sv_50 sv_51 sv_52 sv_53 \\\n", + "0 -14.155701 5.113283 -13.478580 16.224003 -0.426115 -15.944901 7.559490 \n", + "1 9.261162 4.525308 19.411238 -4.367534 -4.744027 -7.216232 7.071353 \n", + "2 9.380290 3.701151 18.843103 -3.307869 -1.828197 -6.035808 8.673556 \n", + "3 8.848083 14.535524 22.279816 -6.369422 -3.651896 -14.324018 2.084877 \n", + "4 8.127655 13.879671 21.422541 -7.108951 -3.826387 -14.246547 2.716420 \n", + "\n", + " sv_54 sv_55 sv_56 sv_57 sv_58 sv_59 \\\n", + "0 17.806479 2.975860 -7.619801 -10.203423 30.718569 -0.777498 \n", + "1 -5.886586 38.327213 -10.160272 -9.051253 31.595966 -29.595913 \n", + "2 -1.970724 23.820894 -8.475119 -4.674685 23.470974 -19.095587 \n", + "3 2.857933 13.419232 3.301347 -2.797518 22.490782 -11.836293 \n", + "4 3.505509 12.748552 3.868863 -2.163227 21.324411 -12.188975 \n", + "\n", + " sv_60 sv_61 sv_62 sv_63 sv_64 sv_65 sv_66 \\\n", + "0 13.696411 -8.822991 3.077476 11.064754 -15.013617 10.731857 -9.001007 \n", + "1 15.953753 7.834676 -13.520537 -2.392198 -22.020666 7.697773 -2.285150 \n", + "2 17.949057 4.418231 -16.196339 -0.018772 -14.668920 9.930573 -0.012126 \n", + "3 13.143527 6.905252 -15.170785 6.502394 1.266722 11.464266 8.395714 \n", + "4 13.432725 6.722917 -15.177167 5.345557 1.760041 11.344839 7.973212 \n", + "\n", + " sv_67 sv_68 sv_69 sv_70 sv_71 sv_72 \\\n", + "0 -0.705863 -5.234287 0.440909 -3.865545 -4.964263 -1.932230 \n", + "1 -19.548483 21.903589 14.718180 22.339769 -21.969278 29.815941 \n", + "2 -14.258487 13.550117 9.160330 12.796918 -19.576019 22.589302 \n", + "3 -7.538450 -2.644778 13.526163 13.190746 -3.807773 9.779167 \n", + "4 -6.772626 -3.122938 14.062075 12.682613 -4.071457 10.266088 \n", + "\n", + " sv_73 sv_74 sv_75 sv_76 sv_77 sv_78 sv_79 \\\n", + "0 6.865426 -4.295790 -16.009195 -6.887674 8.213378 18.600616 -1.085864 \n", + "1 -13.005928 27.719027 -9.851181 1.283820 -1.542285 8.628764 9.198956 \n", + "2 -10.901450 17.169477 -8.251735 -1.417076 0.546395 8.355220 5.042610 \n", + "3 6.114525 5.013418 -2.574172 -11.297393 7.222536 5.968337 7.185476 \n", + "4 6.314440 4.059960 -2.792410 -11.328071 6.962116 5.309618 7.065070 \n", + "\n", + " sv_80 sv_81 sv_82 sv_83 sv_84 sv_85 sv_86 \\\n", + "0 7.558745 4.143389 -13.709464 -7.894740 1.819698 17.801682 -1.579828 \n", + "1 2.458852 19.549921 -6.420523 -25.940582 6.007232 31.470877 12.575465 \n", + "2 5.782187 11.751690 -4.593117 -25.029537 6.551612 19.188524 12.055823 \n", + "3 -0.249810 12.226903 -5.342155 -19.769497 16.036861 21.947489 9.982956 \n", + "4 -1.340882 12.030646 -5.137328 -19.497627 16.528458 21.856722 10.443125 \n", + "\n", + " sv_87 sv_88 sv_89 sv_90 sv_91 sv_92 sv_93 \\\n", + "0 -4.845886 19.113810 4.604551 -0.534830 3.381351 4.452736 7.881664 \n", + "1 9.135063 16.411585 -16.273352 -9.387171 -7.401718 -7.915889 -15.594508 \n", + "2 0.260721 14.969275 -14.792172 -10.266983 -1.284760 -8.833868 -10.012179 \n", + "3 -3.797892 8.197835 -20.667355 -16.817625 -8.258881 -7.691073 2.167574 \n", + "4 -4.671768 8.515821 -19.681118 -17.529922 -8.459423 -8.306282 1.434869 \n", + "\n", + " sv_94 sv_95 sv_96 sv_97 sv_98 sv_99 sv_100 \\\n", + "0 5.204886 -8.790221 -14.419156 1.393226 17.475985 -5.918790 5.757397 \n", + "1 -0.523490 -12.825480 -63.025024 13.145652 5.437164 -22.036022 7.094810 \n", + "2 3.067388 -9.544791 -51.841526 15.906524 5.311044 -15.589919 5.068710 \n", + "3 8.118230 -1.915202 -41.814301 11.186556 -3.434381 -12.988403 11.189713 \n", + "4 8.713696 -1.554180 -42.184418 11.870632 -3.096319 -12.854565 10.731926 \n", + "\n", + " dc_1 dc_2 dc_3 dc_4 dc_5 dc_6 \\\n", + "0 14.263532 -0.373905 14.263532 0.333111 475.362000 451.170013 \n", + "1 14.347425 -1.163845 14.347425 0.244306 538.651978 504.380005 \n", + "2 14.170726 -1.088522 14.170726 0.128513 486.615997 452.343994 \n", + "3 14.110666 -1.046747 14.110666 0.072666 480.648987 440.329010 \n", + "4 14.045111 -1.055636 14.045111 0.089481 466.622009 428.317993 \n", + "\n", + " dc_7 dc_8 dc_9 dc_10 dc_11 dc_12 dc_13 dc_14 \\\n", + "0 474.106659 158.0 0.0 0.162859 -0.492842 0.492842 0.162859 1.584797 \n", + "1 538.269226 206.0 0.0 0.320779 -0.388171 0.388171 0.320779 1.500893 \n", + "2 486.263092 188.0 0.0 0.320505 -0.388171 0.388171 0.320505 1.485915 \n", + "3 480.298798 190.0 0.0 0.320220 -0.396377 0.396377 0.320220 1.626190 \n", + "4 466.283173 184.0 0.0 0.320220 -0.396377 0.396377 0.320220 1.650406 \n", + "\n", + " dc_15 dc_16 dc_17 dc_18 dc_19 dc_20 \\\n", + "0 1041.066406 21.087212 16.991053 18.577049 14.529208 9.893896 \n", + "1 1267.483398 27.735630 22.121662 22.121662 19.597357 13.417735 \n", + "2 1131.850464 24.907202 20.356611 20.356611 17.597357 12.764392 \n", + "3 905.412476 24.622746 20.582745 20.582745 17.079720 13.202532 \n", + "4 889.793823 23.915638 19.875639 19.875639 16.579720 12.702532 \n", + "\n", + " dc_21 dc_22 dc_23 dc_24 dc_25 dc_26 dc_27 \\\n", + "0 10.686894 7.549316 8.464992 5.417615 5.910867 3.590739 3.923888 \n", + "1 13.417735 9.950633 9.950633 7.269313 7.269313 5.181397 5.181397 \n", + "2 12.764392 9.960004 9.960004 7.289352 7.289352 5.105623 5.105623 \n", + "3 13.202532 10.204852 10.204852 7.464703 7.464703 5.246737 5.246737 \n", + "4 12.702532 9.851298 9.851298 7.214703 7.214703 5.069960 5.069960 \n", + "\n", + " dc_28 dc_29 dc_30 dc_31 dc_32 dc_33 dc_34 \\\n", + "0 -2.45 7.246165e+06 20.807899 9.138397 4.649468 183.093033 19.690424 \n", + "1 -4.47 1.974863e+09 27.110325 13.055475 6.562549 233.026077 20.012875 \n", + "2 -3.42 2.797504e+08 24.282194 11.100037 5.689038 211.620438 20.012875 \n", + "3 -2.41 1.502652e+08 25.676016 12.520302 6.840091 208.744736 25.119402 \n", + "4 -2.41 9.236420e+07 24.706285 11.826003 6.173954 202.379807 25.119402 \n", + "\n", + " dc_35 dc_36 dc_37 dc_38 dc_39 dc_40 dc_41 \\\n", + "0 17.962404 11.499023 0.0 0.0 0.000000 0.000000 14.358372 \n", + "1 12.207932 0.000000 0.0 0.0 6.031115 10.197364 4.794537 \n", + "2 12.207932 0.000000 0.0 0.0 6.031115 5.098682 4.794537 \n", + "3 12.207932 0.000000 0.0 0.0 6.031115 0.000000 4.794537 \n", + "4 12.207932 0.000000 0.0 0.0 6.031115 0.000000 4.794537 \n", + "\n", + " dc_42 dc_43 dc_44 dc_45 dc_46 dc_47 dc_48 \\\n", + "0 0.000000 0.0 15.929944 63.162201 15.925311 24.920767 13.864141 \n", + "1 10.197364 0.0 84.967751 23.968546 36.610104 24.477369 15.007592 \n", + "2 5.098682 0.0 72.815712 42.728096 24.849808 18.280525 15.007592 \n", + "3 0.000000 0.0 73.505318 55.569740 19.696394 12.083682 20.114119 \n", + "4 0.000000 0.0 60.663670 61.990559 19.696394 12.083682 20.114119 \n", + "\n", + " dc_49 dc_50 dc_51 dc_52 dc_53 dc_54 dc_55 \\\n", + "0 38.338120 0.0 14.867867 5.917906 12.841643 39.170654 46.949097 \n", + "1 18.183155 0.0 30.194546 0.000000 37.133259 13.089513 119.856888 \n", + "2 12.107135 0.0 19.997183 5.917906 49.974899 13.089513 95.823730 \n", + "3 6.031115 0.0 9.799819 5.917906 75.658188 19.696394 71.790573 \n", + "4 6.031115 0.0 9.799819 5.917906 69.237366 19.696394 71.790573 \n", + "\n", + " dc_56 dc_57 dc_58 dc_59 dc_60 dc_61 dc_62 \\\n", + "0 0.0 11.499023 14.790515 15.895664 11.499023 15.929944 48.721729 \n", + "1 0.0 0.000000 0.000000 4.794537 0.000000 0.000000 83.819839 \n", + "2 0.0 0.000000 0.000000 4.794537 0.000000 0.000000 73.622482 \n", + "3 0.0 0.000000 0.000000 4.794537 0.000000 0.000000 75.138527 \n", + "4 0.0 0.000000 0.000000 4.794537 0.000000 0.000000 75.138527 \n", + "\n", + " dc_63 dc_64 dc_65 dc_66 dc_67 dc_68 dc_69 \\\n", + "0 0.000000 11.735126 12.841643 41.131874 0.0 10.902925 0.0 \n", + "1 12.841643 0.000000 22.253805 97.603088 0.0 12.152040 0.0 \n", + "2 12.841643 5.917906 29.531998 79.133377 0.0 6.076020 0.0 \n", + "3 12.841643 5.917906 49.651833 60.663670 0.0 0.000000 0.0 \n", + "4 12.841643 5.917906 43.231010 60.663670 0.0 0.000000 0.0 \n", + "\n", + " dc_70 dc_71 dc_72 dc_73 dc_74 dc_75 dc_76 \\\n", + "0 59.509998 0.000000 4.390415 0.0 5.817221 45.518482 31.317381 \n", + "1 121.370003 24.291615 15.007592 0.0 19.120626 12.841643 22.253805 \n", + "2 92.690002 24.291615 15.007592 0.0 6.031115 31.849062 29.531998 \n", + "3 84.239998 24.291615 15.007592 0.0 12.637997 31.849062 49.651833 \n", + "4 84.239998 24.291615 20.114119 0.0 12.637997 38.269882 36.810188 \n", + "\n", + " dc_77 dc_78 dc_79 dc_80 dc_81 dc_82 dc_83 \\\n", + "0 12.393687 19.242531 12.132734 43.162270 9.473726 26.605881 3.268383 \n", + "1 0.000000 34.587193 84.967751 20.394728 0.000000 0.000000 0.000000 \n", + "2 0.000000 17.293596 77.715622 10.197364 0.000000 0.000000 0.000000 \n", + "3 0.000000 0.000000 70.463493 0.000000 5.106527 0.000000 0.000000 \n", + "4 0.000000 4.899909 65.563583 0.000000 0.000000 0.000000 0.000000 \n", + "\n", + " dc_84 dc_85 dc_86 dc_87 dc_88 dc_89 dc_90 \\\n", + "0 11.001989 3.778349 1.031442 1.916795 8.515484 3.705786 2.838798 \n", + "1 17.696936 36.822666 3.708512 0.000000 17.978067 12.949979 0.510507 \n", + "2 17.740250 29.864214 2.963084 0.449594 18.570381 8.324549 0.921263 \n", + "3 17.795662 32.136150 2.089345 0.470966 18.804930 4.531852 1.337762 \n", + "4 17.685215 32.132607 2.074549 0.466184 18.701601 3.356182 1.250329 \n", + "\n", + " dc_91 dc_92 dc_93 dc_94 dc_95 dc_96 dc_97 dc_98 dc_99 \\\n", + "0 3.753761 0.363636 30.0 1.0 6.0 0.0 1.0 1.0 2.0 \n", + "1 0.000000 0.258065 40.0 4.0 9.0 0.0 1.0 1.0 2.0 \n", + "2 0.000000 0.379310 36.0 3.0 7.0 1.0 1.0 2.0 2.0 \n", + "3 0.000000 0.551724 35.0 3.0 6.0 1.0 1.0 2.0 2.0 \n", + "4 0.000000 0.535714 34.0 3.0 6.0 1.0 1.0 2.0 2.0 \n", + "\n", + " dc_100 dc_101 dc_102 dc_103 dc_104 dc_105 dc_106 dc_107 dc_108 \\\n", + "0 1.0 3.0 6.0 1.0 8.0 6.0 0.0 1.0 1.0 \n", + "1 2.0 4.0 5.0 4.0 9.0 10.0 0.0 1.0 1.0 \n", + "2 1.0 3.0 4.0 3.0 7.0 9.0 1.0 1.0 2.0 \n", + "3 0.0 2.0 4.0 3.0 6.0 12.0 1.0 1.0 2.0 \n", + "4 0.0 2.0 4.0 3.0 6.0 11.0 1.0 1.0 2.0 \n", + "\n", + " dc_109 dc_110 dc_111 \n", + "0 4.0 5.0042 119.188698 \n", + "1 5.0 3.5414 153.932999 \n", + "2 5.0 3.5149 139.035294 \n", + "3 4.0 3.6311 136.967407 \n", + "4 4.0 3.2410 132.350403 " + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "bindingdb = pickle.load(open('data/dtba_prediction/featured_bindingdb', 'rb'))\n", + "bindingdb.head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Model training" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "class purple_teletubbies(nn.Module):\n", + " def __init__(self):\n", + " super(purple_teletubbies, self).__init__()\n", + " self.fc1 = nn.Linear(307, 400)\n", + " self.bn1 = nn.BatchNorm1d(400)\n", + " self.fc2 = nn.Linear(707, 300)\n", + " self.bn2 = nn.BatchNorm1d(300)\n", + " self.fc3 = nn.Linear(1007, 200)\n", + " self.bn3 = nn.BatchNorm1d(200)\n", + " self.fc4 = nn.Linear(1207, 1)\n", + " \n", + " def forward(self, x, is_train=False):\n", + " x1 = self.bn1(F.relu(self.fc1(x)))\n", + " if is_train:\n", + " x1 = F.dropout(x1, 0.3)\n", + " x2 = self.bn2(F.relu(self.fc2(torch.cat([x, x1], 1))))\n", + " if is_train:\n", + " x2 = F.dropout(x2, 0.3)\n", + " x3 = self.bn3(F.relu(self.fc3(torch.cat([x, x1, x2], 1))))\n", + " if is_train:\n", + " x3 = F.dropout(x3, 0.3)\n", + " x4 = self.fc4(torch.cat([x, x1, x2, x3], 1))\n", + " return x4" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "We use a fully connected network with dropout and batchnorm as our regressor model. The optimizer we use is Adam while the activation function is ReLU. It is trained with learning rate of 0.0007 and batch size 512. The maximum epoch is 400 with early stopping after 20 epoches without improvement on validation loss. The model is evaluated using MSELoss. In the end, it has test loss of 0.7995. (see model_training.ipynb for more details, all the random states are seeded in order to get reproducible results). The training process loss is depicted in the figure below.\n", + "
\n", + "\n", + "![MSELoss](https://raw.githubusercontent.com/Namewie180044/fch-drug-discovery/master/figure/mseloss.jpeg)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Dataset" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(1811727, 325)" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "bindingdb.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "63610" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "(~bindingdb.Kd.isnull()).sum()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "We use drug-target binding affinity data from $bindingdb$. Out of more than 1.8 million data, we have only 63610 entries with $K_{d}$ not null. We convert it into $pK_{d}$ to make the data distribution more normal. However, there is one $pK_{d}$ value which comprises more than half of the dataset. After further investigation, those values are not exact in the original dataset, that is, they have > (larger than) or < (smaller than) symbol in the values. The $\"Kd_r\"$ column is engineered to indicate these uncertained values. We remove those values to avoid building a biased model and to build a more accurate regressor. After removing those values, the distribution is more normal, as shown below.\n", + "
" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 0, 'pKd (after dropping uncertained values)')" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "image/png": 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" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "feature = 'Kd'\n", + "\n", + "bindingdb.dropna(subset=[feature], inplace=True)\n", + "bindingdb.drop_duplicates(inplace=True)\n", + "\n", + "plt.tight_layout()\n", + "fig, (ax1, ax2, ax3) = plt.subplots(1, 3)\n", + "fig.set_figwidth(23)\n", + "fig.suptitle('Distribution of Label', fontsize=18)\n", + "ax1.hist(bindingdb[feature], bins=50)\n", + "ax1.set_ylabel('count')\n", + "ax1.set_xlabel('Kd (nM)')\n", + "\n", + "bindingdb.loc[bindingdb[feature]==0, feature] = 1e-9\n", + "bindingdb[feature] = -np.log10(bindingdb[feature])\n", + "ax2.hist(bindingdb[feature], bins=50)\n", + "ax2.set_xlabel('pKd')\n", + "\n", + "bindingdb = bindingdb[bindingdb[feature+'_r'] == 0]\n", + "\n", + "ax3.hist(bindingdb[feature], bins=50)\n", + "ax3.set_xlabel('pKd (after dropping uncertained values)')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Results" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "After training our model, we use it to scan the FDA approved drugs from DrugBank and DrugCentral against nCoV-19 main protease (see ./approved_drugs_validation.ipynb). Drugs with top predicted values are checked with pyrx to confirm the results, and the top drugs are reordered based on their binding affinity from pyrx. As the time is limited, we only checked the combined top twenty drugs from the two databases. The top ten drugs are listed below.\n", + "
" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "results = pd.read_csv('data/dtba_prediction/final_checked_result.csv')[['Name', 'Binding Affinity (kcal/mol)']]\n", + "results.index = np.arange(1, 11)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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NameBinding Affinity (kcal/mol)
1nafamostat-8.0
2cimetropium-6.9
3Inositol nicotinate-5.8
4Podophyllin-5.7
5asunaprevir-5.6
6Sorbinicate-5.0
7isavuconazonium-4.9
8betacarotene-4.4
9grazoprevir-4.1
10Voxilaprevir-3.9
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" + ], + "text/plain": [ + " Name Binding Affinity (kcal/mol)\n", + "1 nafamostat -8.0\n", + "2 cimetropium -6.9\n", + "3 Inositol nicotinate -5.8\n", + "4 Podophyllin -5.7\n", + "5 asunaprevir -5.6\n", + "6 Sorbinicate -5.0\n", + "7 isavuconazonium -4.9\n", + "8 betacarotene -4.4\n", + "9 grazoprevir -4.1\n", + "10 Voxilaprevir -3.9" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "results" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Conclusion" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "We developed a machine learning model to predict the $pK_{d}$ of drug-target binding without complicated feature engineering, only SMILES of ligands and protein sequence of targets have to be known in order to make prediction. Not only the model can be applied in this case, it can be applied for any de novo drugs or new virus in the future. The model can do scanning through a database very quickly. Here, however, we only scanned two database, more can be done, but the bottleneck exists at using virtual docking software to affirm the values, many time is taken for a just single drug.\n", + "
" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Final thought - what can be done better" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "
\n", + "Frankly speaking, mseloss of 0.7995 on train set still leaves a lot to be desired. Better feature representation could be used which we don't have time to do so. SMILESVec should be trained with more SMILES as 2 millions is too less to represent the whole diversity. At our stage, after each online training of word2vec(SMILESVec) by encountering new vocabs(which we face a lot), the model have to be retrained. The SMILESVec which cannont represent the whole diversity cannot give accurate representation of SMILES.\n", + "
" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/smilesvec_training1.ipynb b/smilesvec_training1.ipynb new file mode 100644 index 0000000..5136c6b --- /dev/null +++ b/smilesvec_training1.ipynb @@ -0,0 +1,96 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": true + }, + "outputs": [ + { + "ename": "ModuleNotFoundError", + "evalue": "No module named 'deepsmiles'", + "output_type": "error", + "traceback": [ + "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[1;31mModuleNotFoundError\u001b[0m Traceback (most recent call last)", + "\u001b[1;32m\u001b[0m in \u001b[0;36m\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[1;32mfrom\u001b[0m \u001b[0mmypackages\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0msmilesvec\u001b[0m \u001b[1;32mimport\u001b[0m \u001b[1;33m*\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[1;32m~\\Desktop\\FoAI\\DataScience\\forkwell\\A\\mypackages\\smilesvec.py\u001b[0m in \u001b[0;36m\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[1;32mimport\u001b[0m \u001b[0mdeepsmiles\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m 2\u001b[0m \u001b[1;32mimport\u001b[0m \u001b[0mgensim\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 3\u001b[0m \u001b[1;32mimport\u001b[0m \u001b[0mrdkit\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 4\u001b[0m \u001b[1;32mfrom\u001b[0m \u001b[0mrdkit\u001b[0m \u001b[1;32mimport\u001b[0m \u001b[0mChem\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 5\u001b[0m \u001b[1;32mimport\u001b[0m \u001b[0mtqdm\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n", + "\u001b[1;31mModuleNotFoundError\u001b[0m: No module named 'deepsmiles'" + ] + } + ], + "source": [ + "from mypackages.smilesvec import *" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smiles_file = 'data/sub_smiles.txt'\n", + "output_corpus_file = 'data/corpus_file.txt'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "start = 0\n", + "end = 1500000 #excluded\n", + "with open('data/preprocessing/collected_smiles.txt', 'r') as f:\n", + " with open(smiles_file, 'w+') as out:\n", + " current = 0\n", + " for smiles in f:\n", + " if current >= end:\n", + " break\n", + " if current >= start:\n", + " out.write(smiles)\n", + " current += 1" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec = SMILESVec2(smiles_file, output_corpus_file)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec.save('model/smilesvec.model')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/smilesvec_training2.ipynb b/smilesvec_training2.ipynb new file mode 100644 index 0000000..4005981 --- /dev/null +++ b/smilesvec_training2.ipynb @@ -0,0 +1,99 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from mypackages.smilesvec import *" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smiles_file = 'data/sub_smiles.txt'\n", + "output_corpus_file = 'data/corpus_file.txt'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "start = 1500000\n", + "end = 6969696 #excluded\n", + "with open('data/preprocessing/collected_smiles.txt', 'r') as f:\n", + " with open(smiles_file, 'w+') as out:\n", + " current = 0\n", + " for smiles in f:\n", + " if current >= end:\n", + " break\n", + " if current >= start:\n", + " out.write(smiles)\n", + " current += 1" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!wc -l sub_smiles.txt" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec = gensim.models.Word2Vec.load('model/smilesvec.model')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec.online_train(smiles_file=smiles_file, output_corpus_file=output_corpus_file)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smilesvec.save('model/smilesvec.model')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}