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# QMRF# help Title help Last updated help View Download help
1 Q53-55-56-522 Artificial Intelligence Expert Predictive System (AIEPS) model for aqueous solubility 2016-11-11 13:01 View Attachment(s) available (2) html.png pdf.png xls.png xml.png
2 Q52-55-56-521 Artificial Intelligence Expert Predictive System (AIEPS) model for acute fish (fathead minnow) toxicity 2016-11-11 12:39 View Attachment(s) available (2) html.png pdf.png xls.png xml.png
3 Q52-55-56-520 Artificial Intelligence Expert Predictive System (AIEPS) model for acute toxicity to Daphnia magna 2016-11-11 12:39 View Attachment(s) available (2) html.png pdf.png xls.png xml.png

QMRF Number: Q53-55-56-522
QMRF

QSAR Model Reporting Format

Version: 1.3
Name: (Q)SAR Model Reporting Format
Author: Joint Research Centre, European Commission
Date: May 2012
Contact: Joint Research Centre, European Commission
e-mail: JRC-IHCP-COMPUTOX@ec.europa.eu
www: http://ihcp.jrc.ec.europa.eu/

1.QSAR identifier

1.1 QSAR identifier (title)

Artificial Intelligence Expert Predictive System (AIEPS) model for aqueous solubility

1.2 Other related models

1.3 Software coding the model

Accelrys Accord Chemistry SDK v 6.1
Accord Software Development Kit
BIOVIA 5005 Wateridge Vista Drive, San Diego, CA 92121 USA Tel: +1 858 799 5000
http://accelrys.com/; http://accelrys.com/products/datasheets/accord-chemistry-cartridge.pdf
Accelrys Accord Chemistry Control 6 Runtime
Active X Chemistry control - database files used by windows installer
BIOVIA 5005 Wateridge Vista Drive, San Diego, CA 92121 USA Tel: +1 858 799 5000
http://accelrys.com/; http://accelrys.com/products/datasheets/accord-chemistry-control.pdf

2.General information

2.1 Date of QMRF

18 December, 2015

2.2 QMRF author(s) and contact details

Mark Lewis
Health Canada
99 Metcalfe St., Ottawa, Ontario, Canada, K1A 0K9
mark.lewis@canada.ca
http://www.hc-sc.gc.ca/ewh-semt/index-eng.php

2.3 Date of QMRF update(s)

2.4 QMRF update(s)

2.5 Model developer(s) and contact details

Stefan P. Niculescu
Scientific Consultant

spniculescu@gmail.com

2.6 Date of model development and/or publication

9 November 2012

2.7 Reference(s) to main scientific papers and/or software package

Kaiser KLE and Niculescu SP (2001). Modeling acute toxicity of chemicals to Daphnia magna: A probabilistic neural network approach. Environmental toxicology and chemistry 20 (2) 420-431
Niculescu SP, Kaiser KLE and Schultz TW (2000). Modeling the toxicity of chemicals to Tetrahymena pyriformis using molecular fragment descriptors and probabilistic neural networks. Archives of environmental contamination and toxicology 39(3) 289-298.
Niculescu SP, Atkinson A, Hammond G & Lewis M (2004). Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow. SAR and QSAR in Environmental Research 15(4) 293-309
Niculescu SP, Lewis MA and Tigner J. Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna. SAR and QSAR in Environmental Research 19 (7-8) 735-750.

2.8 Availability of information about the model

The model is not proprietary. The Accelrys Chemistry Control Runtime might be required to run the interface. Consult with Accelrys/Biovia.

2.9 Availability of another QMRF for exactly the same model

3.Defining the endpoint - OECD Principle 1

3.1 Species

N/A

3.2 Endpoint

QMRF 1. 3. Water solubility. . OECD 105 Water Solubility

3.3 Comment on endpoint

The maximum concentration of a chemical dissolved in water at a given temperature and pressure, when the water is both in contact and at equilibrium with the pure substance. The model implemented in the expert system targeting the prediction of aqueous solubility of non-miscible substances at room temperature (25 C), neutral pH, and 760 mm Hg atmospheric pressure is a proof-of-concept model, and is based only on a very limited data set.

3.4 Endpoint units

mmol/L or mg/L

3.5 Dependent variable

The relationship between water solubility and selected molecular fragment descriptors is implemented through a basic Probabilistic Neural Network (PNN) with Gaussian kernel [sect.9.2/ ref.1] (statistical corrections included). Atoms and fragments information is generated directly from molecular structure using fragment chemistry data mining. The model may handle both inorganic and organic compounds.

3.6 Experimental protocol

Not specified

3.7 Endpoint data quality and variability

Original source of the data was known and recorded. The conditions of the solubility study had to have been conducted at room temperature (~25 C), neutral pH, 760 mm Hg atmospheric pressure. Each time the relationships between temperature, pH, and solubility info associated with the replicates reveals presence of conflicts then the associated information on that compound is labeled as unreliable and discarded. The implemented PNN model targeting aqueous solubility uses a training/learning set consisting of 2400 compounds randomly selected from the 2558 chemicals data set.

References: [sect.9.2/ ref.6, 7, 8, 9]

4.Defining the algorithm - OECD Principle 2

4.1 Type of model

Probabilistic Neural Network with Gaussian kernel (statistical corrections) included

4.2 Explicit algorithm

PNN Algorithm
Probabilistic Neural Network with Gaussian kernel (statistical corrections) included
Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego”
https://books.google.ca/books?id=7Ez_Pq0sp2EC&lpg=PR17&ots=e05FixTiqW&dq=Masters%20T%20(1993)%20Practical%20Neural%20Network%20Recipes%20in%20C%2B%2B.%20Academic%20Press%2C%20San%20Diego%E2%80%9D&lr&pg=PR17#v=onepage&q&f=false

see Attachment

Details on PNN methodology may be found here:

Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego

4.3 Descriptors in the model

number of bromine atoms, count
number of bromine atoms
number of carbon atoms, count
number of carbon atoms
number of chlorine atoms, count
number of chlorine atoms
number of fluorine atoms, count
number of fluorine atoms
number of iron atoms, count
number of iron atoms
number of hydrogen atoms, count
number of hydrogen atoms
number of mercury atoms, count
number of mercury atoms
number of iodine atoms, count
number of iodine atoms
number of nitrogen atoms, count
number of nitrogen atoms
cumulative number of sodium, potassium and lithium atoms, count
cumulative number of sodium, potassium and lithium atoms
number of oxygen atoms, count
number of oxygen atoms
number of phosphorus atoms, count
number of phosphorus atoms
number of sulphur atoms, count
number of sulphur atoms
number of tin atoms, count
number of tin atoms
number of zinc atoms, count
number of zinc atoms
number of triple bonds between carbon atoms, count
number of triple bonds between carbon atoms
number of C-C#N groups, count
number of C-C#N groups
number of S-C#N groups, count
number of S-C#N groups
number of C#N groups, carbonitrile excluded, count
number of C#N groups, carbonitrile excluded
number of amine groups, excluding those included inside amide groups, count
number of amine groups, excluding those included inside amide groups
number of amide groups, count
number of amide groups
number of hydroxyl groups connected to carbons, count
number of hydroxyl groups connected to carbons
number of C-O- groups where the carbon is part of a ring and the oxygen is not connected to a hydrogen, count
number of C-O- groups where the carbon is part of a ring and the oxygen is not connected to a hydrogen
number of carboxyl groups, count
number of carboxyl groups
number of carboxy bridges excluding carboxyls and esters, count
number of carboxy bridges excluding carboxyls and esters
number of double nitrogen-oxygen bonds, count
number of double nitrogen-oxygen bonds
number of nitrogen-halogens bonds, count
number of nitrogen-halogens bonds
number of ether bridges excluding ester bridges, count
number of ether bridges excluding ester bridges
number of ester bridges,
number of ester bridges
number of aldehyde groups,
number of aldehyde groups
number of C=O groups where the carbon is not part of a ring, and excluding those included in amides, carboxyls, ester bridges, isocyanat and aldehydes, but including those part of OC(=O)O groups,
number of C=O groups where the carbon is not part of a ring, and excluding those included in amides, carboxyls, ester bridges, isocyanat and aldehydes, but including those part of OC(=O)O groups
number of double sulphur-oxygen bonds,
number of double sulphur-oxygen bonds
number of single sulphur-oxygen bonds,
number of single sulphur-oxygen bonds
number of sulphur-hydrogen bonds,
number of sulphur-hydrogen bonds
number of double phosphorus-oxygen bonds,
number of double phosphorus-oxygen bondsv
number of single phosphorus-oxygen bonds,
number of single phosphorus-oxygen bonds
number of double phosphorus-sulphur bonds,
number of double phosphorus-sulphur bonds
number of single phosphorus-sulphur bonds,
number of single phosphorus-sulphur bonds
number of single carbon-metal bonds,
number of single carbon-metal bonds
number of single sulphur-metal bonds, count
number of single sulphur-metal bonds
number of quinone groups,
number of quinone groups
number of bridges consisting of a nitrogen atom connected through single bonds to four carbons,
number of bridges consisting of a nitrogen atom connected through single bonds to four carbons
number of carbon atoms in rings,
number of carbon atoms in rings
number of nitrogen atoms in rings,
number of nitrogen atoms in rings
number of sulphur atoms in rings,
number of sulphur atoms in rings
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule over the cumulative number of nitrogen, oxygen and carbon atoms (empirical variable)(1 for inorganics),
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule over the cumulative number of nitrogen, oxygen and carbon atoms (empirical variable)(1 for inorganics)
number of carbons in the longest carbon atoms chain whose bonds are not part of any ring and at least one extremity is not part of a ring,
number of carbons in the longest carbon atoms chain whose bonds are not part of any ring and at least one extremity is not part of a ring
number of fluorine atoms connected to non-ring carbons,
number of fluorine atoms connected to non-ring carbons
number of chlorine atoms connected to non-ring carbons,
number of chlorine atoms connected to non-ring carbons
number of bromine atoms connected to non-ring carbons,
number of bromine atoms connected to non-ring carbons
number of iodine atoms connected to non-ring carbons,
number of iodine atoms connected to non-ring carbons
number of fluorine atoms connected to a carbon of a ring,
number of fluorine atoms connected to a carbon of a ring
number of chlorine atoms connected to a carbon of a ring,
number of chlorine atoms connected to a carbon of a ring
number of bromine atoms connected to a carbon of a ring,
number of bromine atoms connected to a carbon of a ring
number of iodine atoms connected to a carbon of a ring,
number of iodine atoms connected to a carbon of a ring
number of oxygen atoms in rings,
number of oxygen atoms in rings
number of N-N, N=N, and N#N groups,
number of N-N, N=N, and N#N groups
number of bonds in non-isolated rings minus the corresponding number of atoms,
number of bonds in non-isolated rings minus the corresponding number of atoms
molecular weight, g/mole
molecular weight

4.4 Descriptor selection

59 descriptors were chosen in the final model The list started with those descriptors (78) used to develop a PNN model for estimating fathead minnow LC50. These were based on structural information in the training set. Refinements of the descriptors were based on partial model experiments where combinations of descriptors on approximately 80% of the training substances (random selection) was examined on the remaining 20% for potential impact on the predictive quality. Through this process descriptors were eliminated or added. The aqueous solubility model uses simpler more unrestrictive descriptors than the fathead minnow acute (LC50) toxicity model.

4.5 Algorithm and descriptor generation

See attachment (AIEPS 3.0 - AIEPS 3.0 - Pseudokirchneriella subcapitata 72hr EC50 PNN Model Validation Study.doc), section 4, for the discussion of the derivation and refinement of the PNN algorithm. As a starting point the multivariate Bayesian density estimator is used in combination with a mapping tool similar to the Maximum Likelihood Estimation method. The best probability density associated with the accumulative distribution of the cases in the training set is determined using Meisels' algorithm. Details can be found in Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego

4.6 Software name and version for descriptor generation

Accelerys - Accord Chemistry Control 6.0.1 and Accord SDK 6.01
Runtime versions of these are included with the distributed program. The descriptors are automatically generated from the SMILES string during the data minning stage prior to prediction generation.

Accelrys.com

4.7 Chemicals/Descriptors ratio

The number of chemicals in training set to descriptors ratio is 528/76 = 6.95

5.Defining the applicability domain - OECD Principle 3

5.1 Description of the applicability domain of the model

Based on the continuity of the mathematical functions involved in the models computation algorithm, predictions are expected to be reliable when the values of the model input values are in the range between the minimum and maximum values of the corresponding descriptors encountered in the models training data set, or outside close to them.

5.2 Method used to assess the applicability domain

The substance of interest should have chemical descriptors which fall within the minimum or maximum values of those used in the training set. In addition, the model provides means to compare the substance of interest to those in the training set through Tanimoto indices. In other words, a prediction may be deemed acceptable when the Tanimoto maximum similarity indicator with the compounds in the model’s training set is higher than a professionally determined value. For each prediction, the AIEPS provides the functionality of generating a similarity with the model’s training dataset report, where the 10 most similar compounds are identified and the corresponding measured information reported in table format. Another table allows comparison between the values used as model input with the ranges of the corresponding training set descriptors. So, all necessary elements to judge the reliability of the predictions are made available to the user. Based on this information, is up to the user to decide if the predicted value is reliable or not.

5.3 Software name and version for applicability domain assessment




5.4 Limits of applicability

The model targets only small molecules consisting of less than 400 atoms. It is not recommended to use it for larger structures.

The model can handle both organics and inorganics.

With few exceptions the model cannot account for the differences between structural isomers. The exceptions occur when the combination of the model fragment descriptors is able to recognize them.

Predictions may not be accurate when the target structure involves atoms and fragments not accounted for by the existing combination of model descriptors.

6.Internal validation - OECD Principle 4

6.1 Availability of the training set

Yes

6.2 Available information for the training set

Chemname:Yes
SMILES:Yes
CAS RN:Yes
InChI:No
MOL file:No
Formula:No

6.3 Data for each descriptor variable for the training set

All

6.4 Data for the dependent variable for the training set

All

6.5 Other information about the training set

Computer generated random selection of available data on aqueous solubility from a variety of organic and inorganic compounds from a data set of 2400 chemicals.

6.6 Pre-processing of data before modelling

6.7 Statistics for goodness-of-fit

Minimum Residuals -3.8184

Maximum Residuals 2.4595

Average Residuals 0.0000

Standard Deviation of Residuals 0.6452

Average Absolute Residuals 0.4819

Sum of Square Residuals 998.8095

Average Square Residuals 0.4162

Coefficient of determination between measured and predicted values 0.9259

Coefficient of correlation between measured and predicted values 0.9622

6.8 Robustness - Statistics obtained by leave-one-out cross-validation

6.9 Robustness - Statistics obtained by leave-many-out cross-validation

6.10 Robustness - Statistics obtained by Y-scrambling

6.11 Robustness - Statistics obtained by bootstrap

6.12 Robustness - Statistics obtained by other methods

7.External validation - OECD Principle 4

7.1 Availability of the external validation set

Yes

7.2 Available information for the external validation set

Chemname:Yes
SMILES:Yes
CAS RN:Yes
InChI:No
MOL file:No
Formula:No

7.3 Data for each descriptor variable for the external validation set

All

7.4 Data for the dependent variable for the external validation set

All

7.5 Other information about the external validation set

158 substances were used as the validation set for the Aqueous solubility PNN model.

These were selected randomly from the whole dataset of 2558 substances.

7.6 Experimental design of test set

Experimental data was randomly set aside before modeling

7.7 Predictivity - Statistics obtained by external validation

Minimum Residuals -2.0503

Maximum Residuals 2.5155

Average Residuals 0.0161

Standard Deviation Residuals 0.8138

Average Absolute Residuals 0.6212

Sum Square Residuals 104.0254

Average Square Residuals 0.6584

Coefficient of determination between measured and predicted values 0.8688

Coefficient of correlation between measured and predicted values 0.9321

Shapiro-Wilk W Test Statistic 0.9788

Prob<W 0.3221

7.8 Predictivity - Assessment of the external validation set

The Shapiro-Wilk W Test accepts the null hypothesis that the distribution of the residuals on the external test set of 158 compounds is normal at ?=0.05 significance level. Consequently, implementation of computation of confidence intervals for the unknown measured aqueous solubility values for new compounds using the inverse linear regression of measured values versus the present model's predictions on the external test set is sound. As the 158 compounds external validation set may not be representative for the slice of the chemical universe the model is supposed to handle, caution is advised in using such confidence intervals for decision purposes.

7.9 Comments on the external validation of the model

8.Providing a mechanistic interpretation - OECD Principle 5

8.1 Mechanistic basis of the model

The mechanistic approach of the present model is supported by the use of the specific atoms, bonds, and molecular fragments involved in the model descriptors.

8.2 A priori or a posteriori mechanistic interpretation

The mechanistic interpretation was determined a posteriori by interpreting and modifying the final set of descriptors which contributed to the best fit.

8.3 Other information about the mechanistic interpretation

9.Miscellaneous information

9.1 Comments

9.2 Bibliography

Kaiser KLE and Niculescu SP (2001). Modeling acute toxicity of chemicals to Daphnia magna: A probabilistic neural network approach. Environmental toxicology and chemistry 20 (2) 420-431.
Niculescu SP, Kaiser KLE and Schultz TW (2000). Modeling the toxicity of chemicals to Tetrahymena pyriformis using molecular fragment descriptors and probabilistic neural networks. Archives of environmental contamination and toxicology 39 (3) 289-329
Niculescu SP, Atkinson A, Hammond G & Lewis M (2004). Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow. SAR and QSAR in Environmental Research 15 (4) 293-309.
Niculescu SP, Lewis MA and Tigner J (2008). Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna. SAR and QSAR in Environmental Research 19 (7-8) 735-750.
Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego”
Environment Canada (1995). COMPUTOX Toxicity Database version 5.0. National Water Research Institute, Burlington, Ontario
SRC (2004). PhysProp Database, Syracuse Research Corporation, Syracuse, NY.
TerraBase Inc. (1997). TerraTox/TeraFit Software Suite 1.504. TerraBase Inc., Burlington, ON.
Yalkowski SH, Dannenfelser RM (1992). AQUASOL Database version 5, College of Pharmacy, University of Arizona, Tucson.

9.3 Supporting information

Training data set
AIEPS 3.0 - Aqueous Sol Training Set_2400
Validation data set
AIEPS 3.0 -Aqueous Sol Validation_163
Other documents

10.Summary (JRC QSAR Model Database)

10.1 QMRF number

Q53-55-56-522

10.2 Publication date

2016/11/11

10.3 Keywords

Artificial Intelligence Expert Predictive System, AIEPS, aqueous solubility

10.4 Comments

# Structure diagram Substance identifier Relation
between the QMRF
and the substance
Found in View
1 CAS RN:96-37-7
Chemical nameMethyl cyclopentane
Chemical nameMETHYLCYCLOPENTANE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
2 CAS RN:589-34-4
Chemical name3-Methylhexane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
3 CAS RN:100-42-5
Chemical namebenzene, ethenyl-
Chemical nameEthenylbenzene
Chemical namephenylethene 000100-42-5 100-42-5 116
Chemical namephenylethene 000100-42-5 100-42-5
Chemical namephenylethene
Chemical nameStyrene
CHEMICAL
STRUCTURE_InChIInChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
4 CAS RN:592-42-7
Chemical name"1,5-hexadiene" 000592-42-7 592-42-7 331
Chemical name"1,5-hexadiene" 000592-42-7 592-42-7
Chemical name1,5-hexadiene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
5 CAS RN:562-49-2
Chemical name3,3-Dimethylpentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
6 CAS RN:108-93-0
Chemical nameCyclohexanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
7 CAS RN:107-83-5
Chemical name2-methylpentane 000107-83-5 107-83-5 151
Chemical name2-methylpentane 000107-83-5 107-83-5
Chemical name2-methylpentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
8 CAS RN:134-32-7
Chemical name1-Aminonaphthalene
Chemical name1-naphthalenamine
Chemical name1-NAPHTHYLAMINE
Chemical namealpha-Naphthylamine
Chemical namenaphthalen-1-amine
CHEMICAL
STRUCTURE_InChIInChI=1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
9 CAS RN:2642-98-0
Chemical name6-AMINOCHRYSENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
10 CAS RN:613-13-8
Chemical name2-AMINOANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
11 CAS RN:92-87-5
Chemical name1,1'-biphenyl -4,4'-diamine
Chemical nameBenzidine
Chemical namebiphenyl-4,4'-diamine
STRUCTURE_InChIInChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
12 CAS RN:101-77-9
CAS RN:13552-44-8
Chemical name4,4'-METHYLENEBIS(ANILINE)
Chemical name4,4'-Methylenedianiline
Chemical name4,4'Methylene dianiline
Chemical name4;4'-Methylenedianiline .2HCl (Free Base Form)
Chemical name4;4'-Methylenedianiline 2HCl
Chemical name4;4'-Methylenedianiline HCl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
13 CAS RN:26644-46-2
Chemical nameFormamide, N,N'-[1,4-piperazinediylbis(2,2,2-trichloroethylidene)]bis-
Chemical nameTriforine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
14 CAS RN:3126-90-7
Chemical nameDi-n-butylisophthlate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
15 CAS RN:50-06-6
Chemical name5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
Chemical name50-06-6
Chemical namePhenobarbital
CHEMICAL
STRUCTURE_InChIInChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
16 CAS RN:58-27-5
Chemical name2-Methyl-1;4-naphthaquinone
Chemical name58-27-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
17 CAS RN:60-29-7
Chemical namediethyl ether 000060-29-7 60-29-7 3
Chemical namediethyl ether 000060-29-7 60-29-7
Chemical nameDiethyl Ether
Chemical nameethane, 1,1'-oxybis-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
18 CAS RN:63-25-2
Chemical name1-naphthalenol, methylcarbamate
Chemical nameCarbaryl
Chemical nameCarbaryl (sevin)
Chemical namenaphthalen-1-yl methylcarbamate
CHEMICAL
STRUCTURE_InChIInChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
19 CAS RN:78-51-3
Chemical nameTRIBUTOXYETHYL PHOSPHATE
Chemical nameTris(2-butoxyethyl) phosphate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
20 CAS RN:84-62-8
Chemical name1,2-Benzenedicarboxylic acid, diphenyl ester
Chemical nameDiphenylphthalate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
21 CAS RN:84-66-2
Chemical name1,2-benzenedicarboxylic acid, diethyl ester
Chemical name1;2-Benzenedicarboxylic acid; diethyl ester
Chemical nameDiethyl phtalate
Chemical nameDiethyl Phthalate
Chemical nameDIETHYLPHTHALATE
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
22 CAS RN:90-15-3
Chemical name1-Naphthol
Chemical namenaphthalen-1-ol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
23 CAS RN:90-43-7
Chemical name1;1'-Biphenyl-2-ol
Chemical name2-Phenylphenol
Chemical name90-43-7
Chemical namebiphenyl-2-ol
Chemical nameO-PHENYLPHENOL
Chemical namePhenylphenol
CHEMICAL
STRUCTURE_InChIInChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
24 CAS RN:94-62-2
Chemical name94-62-2
Chemical nameBenzaldehyde, 4-(diethylamino)-2-hydroxy-
Chemical namePiperidine; 1-piperoyl-; (E;E)-
Chemical namePiperine
Chemical namePiperine (aliphatic)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
25 CAS RN:100-41-4
Chemical namebenzene, ethyl-
Chemical nameEthyl benzene
Chemical nameethylbenzene 000100-41-4 100-41-4 115
Chemical nameethylbenzene 000100-41-4 100-41-4
Chemical nameEthylbenzene
Chemical nameEthylbenzene (test 2)
CHEMICAL
STRUCTURE_InChIInChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
26 CAS RN:100-97-0
Chemical name1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane
Chemical name100-97-0
Chemical nameHexamethylenetetramine
Chemical nameMethenamine
STRUCTURE_InChIInChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
27 CAS RN:101-84-8
Chemical namebenzene, 1,1'-oxybis-
Chemical nameDiphenyl ether
Chemical nameDIPHENYL OXIDE
Chemical namePhenyl Ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
28 CAS RN:102-71-6
Chemical name102-71-6
Chemical name2,2',2''-nitrilotriethanol
Chemical nameEthanol, 2,2',2''-nitrilotris-
Chemical nameTriethanolamine
STRUCTURE_InChIInChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
29 CAS RN:103-83-3
Chemical nameN;N-Dimethylbenzylamine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
30 CAS RN:108-88-3
Chemical namebenzene, methyl-
Chemical namemethylbenzene 000108-88-3 108-88-3 167
Chemical namemethylbenzene 000108-88-3 108-88-3
Chemical nameMethylbenzene
Chemical nameToluene 108-88-3 92.14 ECHA Oncorhynchus kisutc 40 2.73 1.39 0.02 -1.82
Chemical nameToluene
CHEMICAL
STRUCTURE_InChIInChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
31 CAS RN:108-94-1
Chemical namecycloexanone 000108-94-1 108-94-1 169
Chemical namecycloexanone 000108-94-1 108-94-1
Chemical namecycloexanone
Chemical nameCyclohexanone
STRUCTURE_InChIInChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
32 CAS RN:109-77-3
Chemical nameMALONIC DINITRILE
Chemical nameMalononitrile
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
33 CAS RN:110-54-3
Chemical name110-54-3
Chemical nameHexane
Chemical nameHexanea
Chemical namen-hexane 000110-54-3 110-54-3 187
Chemical namen-hexane 000110-54-3 110-54-3
Chemical namen-hexane
STRUCTURE_InChIInChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
34 CAS RN:110-65-6
Chemical name110-65-6
Chemical name2-Butyn-1,4-diol
Chemical name2-Butyne-1;4-diol
Chemical name2-Butynediol
Chemical namebut-2-yne-1,4-diol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
35 CAS RN:112-27-6
Chemical name2,2'-[ethane-1,2-diylbis(oxy)]diethanol
Chemical nameEthanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-
Chemical nametriethylene glycol
Chemical nameTriethylene Glycol (test 1)
STRUCTURE_InChIInChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
36 CAS RN:114-26-1
Chemical namePropoxur
Chemical namePropoxur (Baygon)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
37 CAS RN:119-61-9
Chemical name119-61-9
Chemical nameBenzophenone
Chemical namediphenylmethanone
Chemical namemethanone, diphenyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
38 CAS RN:122-39-4
Chemical namebenzenamine, n-phenyl-
Chemical nameBenzenamine; N-phenyl-
Chemical nameDiphenylamine
Chemical nameN,N-Diphenylamine
Chemical nameN-phenylaniline
Chemical nameN-PHENYLBENZENAMINE
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
39 CAS RN:122-99-6
Chemical name122-99-6
Chemical name2-Phenoxyethanol 122-99-6 138.17 ECHA Pimephales promelas 34 1.16 51.3 0.37 -0.43
Chemical name2-Phenoxyethanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
40 CAS RN:123-07-9
Chemical name4-Ethylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
41 CAS RN:123-15-9
Chemical name2-Methylvaleraldehyde
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
42 CAS RN:128-37-0
Chemical name2,6-Di(tert)butyl-4-methylphenol
Chemical name2,6-Di-tert-butyl-4-methylphenol
Chemical nameButylated hydroxytoluene
CHEMICAL
STRUCTURE_InChIInChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
43 CAS RN:81-07-2
CAS RN:82385-42-0
Chemical name1,2-Benzisothiazol-3(2H)-one
Chemical name1,2-benzisothiazol-3(2H)-one 1,1-dioxide
Chemical nameSACCHARIN
Chemical nameSaccharin; Sodium Salt Hydrate
CHEMICAL
STRUCTURE_InChIInChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/f/h8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
44 CAS RN:141-28-6
Chemical nameDiethyladipate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
45 CAS RN:142-62-1
Chemical nameHexanoic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
46 CAS RN:150-19-6
Chemical name3-Methoxyphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
47 CAS RN:600-36-2
Chemical name2,4-Dimethyl-3-pentanol
Chemical name2;4-Dimethyl-3-pentanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
48 CAS RN:1634-04-4
Chemical name1,1-dimethylethyl methyl ether
Chemical namepropane, 2-methoxy-2-methyl-
Chemical namet-Butyl methyl ether
Chemical nametert-butyl methyl ether 001634-04-4 1634-04-4 399
Chemical nametert-butyl methyl ether 001634-04-4 1634-04-4
Chemical nametert-butyl methyl ether
Chemical nametert-Butylmethyl Ether
STRUCTURE_InChIInChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
49 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
50 CAS RN:84-74-2
Chemical name1,2-benzenedicarboxylic acid, dibutyl ester
Chemical name1;2-Benzenedicarboxylic acid; dibutyl ester
Chemical nameDi-n-butyl phthalate
Chemical nameDi-n-butyl-ortho-phthalate
Chemical nameDibutylphthalate
Chemical namePhthalic acid; dibutyl ester
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
51 CAS RN:87-17-2
Chemical nameSalicylanilide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
52 CAS RN:91-20-3
Chemical name4-Chlorophenol
Chemical nameNaphtalene
Chemical namenaphthalene 000091-20-3 91-20-3 87
Chemical namenaphthalene 000091-20-3 91-20-3
Chemical nameNaphthalene 91-20-3 128.18 ECHA Oncorhynchus kisutch 40 3.3 0.37 0 -2.54 -2.3
Chemical nameNAPHTHALENE
CHEMICAL
STRUCTURE_InChIInChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
53 CAS RN:100-46-9
Chemical nameBenzenemethanamine
Chemical nameBenzylamine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
54 CAS RN:106-42-3
Chemical name"1,4-dimethylbenzene" 000106-42-3 106-42-3 129
Chemical name"1,4-dimethylbenzene" 000106-42-3 106-42-3
Chemical name1,4-dimethylbenzene
Chemical name1;4-Dimethylbenzene
Chemical namebenzene, 1,4-dimethyl-
Chemical namep-Xylene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
55 CAS RN:110-40-7
Chemical nameDiethylsebacate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
56 CAS RN:110-82-7
CAS RN:71-43-2
Chemical namecyclohexane 000110-82-7 110-82-7 191
Chemical namecyclohexane 000110-82-7 110-82-7
Chemical nameCyclohexane
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
57 CAS RN:111-90-0
Chemical name2-(2-Ethoxyethoxy)ethanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
58 CAS RN:120-07-0
Chemical name(N-Phenyl)diethanolamine
Chemical nameN-Phenyldiethanolamine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
59 CAS RN:150-76-5
Chemical name4-Methoxyphenol
Chemical nameHYDROQUINONE MONOMETHYL ETHER
Chemical namep-Hydroxyanisole
STRUCTURE_InChIInChI=1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
60 CAS RN:502-56-7
Chemical name5-Nonanone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
61 CAS RN:527-60-6
Chemical name2,4,6-Trimethylphenol
Chemical name2;4;6-Trimethylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
62 CAS RN:645-56-7
Chemical name4-Propylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
63 CAS RN:764-13-6
Chemical name2,5-Dimethyl-2,4-hexadiene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
64 CAS RN:1689-82-3
Chemical nameC.I. SOLVENT YELLOW 7
Chemical namep-Phenyl-azophenol
Chemical namep-Phenylazophenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
65 CAS RN:1745-81-9
Chemical name2-Allylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
66 CAS RN:4798-44-1
Chemical name1-Hexen-3-ol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
67 CAS RN:142-04-1
CAS RN:62-53-3
Chemical nameaniline 000062-53-3 62-53-3 5
Chemical nameaniline 000062-53-3 62-53-3
Chemical nameAniline
Chemical nameAniline .HCl (Free base form)
Chemical nameAniline hydrochloride
Chemical nameAniline.HCl
Chemical nameAnilinea
Chemical nameBenzenamine
CHEMICAL
STRUCTURE_InChIInChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
68 CAS RN:71-43-2
Chemical namebenzene 000071-43-2 71-43-2 16
Chemical namebenzene 000071-43-2 71-43-2
Chemical nameBenzene 71-43-2 78.11 ECHA Pimephales promelas 32 2.13 0.8 0.01 -1.99 -1.24
Chemical nameBenzene
Chemical nameBenzene (test 1)
STRUCTURE_InChIInChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
69 CAS RN:80-46-6
Chemical name4-(1,1-dimethylpropyl)phenol
Chemical name4-Tert-pentylphenol
Chemical namep-(tert-Pentyl)phenol
Chemical namep-tert-Pentylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
70 CAS RN:83-32-9
Chemical name1,2-dihydroacenaphthylene
Chemical nameAcenaphtalene
Chemical nameacenaphthene 000083-32-9 83-32-9 80
Chemical nameacenaphthene 000083-32-9 83-32-9
Chemical nameAcenaphthene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
71 CAS RN:95-47-6
Chemical name"1,2-dimethylbenzene" 000095-47-6 95-47-6 90
Chemical name"1,2-dimethylbenzene" 000095-47-6 95-47-6
Chemical name0-XYLENE
Chemical name1,2-dimethylbenzene
Chemical name1;2-Dimethylbenzene
Chemical namebenzene, 1,2-dimethyl-
Chemical nameo-Xylene
Chemical nameo-Xylene (test 1)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
72 CAS RN:95-63-6
Chemical name"1,2,4-trimethylbenzene" 000095-63-6 95-63-6 93
Chemical name"1,2,4-trimethylbenzene" 000095-63-6 95-63-6
Chemical name1,2,4-trimethylbenzene
Chemical name1,3,4-Trimethylbenzene
Chemical name1;2;4-Trimethylbenzene
Chemical namebenzene, 1,2,4-trimethyl-
CHEMICAL
STRUCTURE_InChIInChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
73 CAS RN:96-22-0
Chemical name3-pentanone 000096-22-0 96-22-0 99
Chemical name3-pentanone 000096-22-0 96-22-0
Chemical name3-Pentanone
Chemical namepentan-3-one
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
74 CAS RN:98-82-8
Chemical name(1-methylethyl)benzene
Chemical namebenzene, (1-methylethyl)-
Chemical nameCumene
Chemical nameisopropylbenzene 000098-82-8 98-82-8 104
Chemical nameisopropylbenzene 000098-82-8 98-82-8
Chemical nameIsopropylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
75 CAS RN:100-52-7
Chemical namebenzaldehyde 000100-52-7 100-52-7 120
Chemical namebenzaldehyde 000100-52-7 100-52-7
Chemical nameBenzaldehyde
CHEMICAL
STRUCTURE_InChIInChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
76 CAS RN:100-61-8
Chemical nameBenzenamine; N-methyl-
Chemical nameN-Methylaniline
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
77 CAS RN:100-71-0
Chemical name2-Ethylpyridine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
78 CAS RN:108-20-3
Chemical name2,2'-oxydipropane
Chemical nameIsopropyl Ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
79 CAS RN:108-89-4
Chemical name4-methylpyridine
Chemical name4-Picoline
Chemical namepyridine, 4-methyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
80 CAS RN:111-46-6
Chemical name111-46-6
Chemical name2,2'-oxydiethanol
Chemical name2,2-Oxybisethanol
Chemical name2-hydroxyethyl ether 000111-46-6 111-46-6 201
Chemical name2-hydroxyethyl ether 000111-46-6 111-46-6
Chemical name2-Hydroxyethyl Ether
Chemical nameDIETHYLENE GLYCOL
Chemical nameEthanol, 2,2'-oxybis-
STRUCTURE_InChIInChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
81 CAS RN:112-05-0
Chemical nameNonanoic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
82 CAS RN:118-55-8
Chemical namePhenyl salicylate
Chemical namePhenylsalicylate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
83 CAS RN:120-80-9
Chemical name1,2-benzenediol
Chemical name1,4-Dimethylbenzene
Chemical name120-80-9
Chemical nameCatechol
Chemical namePyrocatechol
STRUCTURE_InChIInChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
84 CAS RN:123-66-0
Chemical nameEthyl hexanoate
Chemical nameEthylhexanoate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
85 CAS RN:141-93-5
Chemical name1,3-Diethylbenzene
Chemical name1;3-Diethylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
86 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
87 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
88 CAS RN:109-97-7
Chemical namepyrrole 000109-97-7 109-97-7 179
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
89 CAS RN:1336-36-3
CAS RN:92-52-4
Chemical name1,1'-Biphenyl
Chemical name1,1'-biphenyl (PCB 0)
Chemical name92-52-4
Chemical namebiphenyl 000092-52-4 92-52-4 89
Chemical namebiphenyl 000092-52-4 92-52-4
Chemical nameBiphenyl 92-52-4 154.21 ECHA Oncorhynchus mykiss 87 4.01 0.23 0 -2.83 -2.95
Chemical namebiphenyl
Chemical nameDiphenyl
CHEMICAL
STRUCTURE_InChIInChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
90 CAS RN:120-12-7
Chemical name120-12-7
Chemical nameanthracene 000120-12-7 120-12-7 215
Chemical nameanthracene 000120-12-7 120-12-7
Chemical nameAnthracene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
91 CAS RN:50-32-8
Chemical namebenzo a pyrene
Chemical nameBENZO(A)PYRENE
Chemical nameBenzo[a]pyrene
Chemical namebenzo[pqr]tetraphene
STRUCTURE_InChIInChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
92 CAS RN:129-00-0
Chemical name129-00-0
Chemical namePyrene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
93 CAS RN:56-55-3
Chemical namebenz a anthracene
Chemical nameBENZ(A)ANTHRACENE
Chemical nameBenzo[a]anthracene
Chemical nameBENZ[A]ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
94 CAS RN:123-31-9
Chemical name1,4-Benzenediol
Chemical name1,4-Dihydroquinone
Chemical name123-31-9
Chemical name1;4-Benzenediol
Chemical nameHydroquinone
STRUCTURE_InChIInChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
95 CAS RN:85-01-8
Chemical name85-01-8
Chemical namephenanthrene 000085-01-8 85-01-8 81
Chemical namephenanthrene 000085-01-8 85-01-8
Chemical namePhenanthrene 85-01-8 178.24 ECOTOX Oncorhynchus mykiss 60 4.46 0.02 0 -3.97
Chemical namePhenanthrene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
96 CAS RN:582-25-2
CAS RN:65-85-0
Chemical nameBenzoic Acid
Chemical namePotassium benzoate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
97 CAS RN:98-95-3
Chemical nameNitrobenzene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
98 CAS RN:100-51-6
Chemical namebenzenemethanol
Chemical namebenzyl alcohol 000100-51-6 100-51-6 119
Chemical namebenzyl alcohol 000100-51-6 100-51-6
Chemical nameBenzyl alcohol
Chemical nameBenzylalcohol
Chemical namephenylmethanol
CHEMICAL
STRUCTURE_InChIInChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
99 CAS RN:103-82-2
Chemical namebenzeneacetic acid
Chemical namePhenylacetic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
100 CAS RN:107-21-1
Chemical name"1,2-ethanediol" 000107-21-1 107-21-1 147
Chemical name"1,2-ethanediol" 000107-21-1 107-21-1
Chemical name1,2-ethanediol
Chemical nameEthelene Glycol
Chemical nameETHYLENE GLYCOL
Chemical nameEthylene-glycol
STRUCTURE_InChIInChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
101 CAS RN:109-67-1
Chemical name1-pentene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
102 CAS RN:206-44-0
Chemical name206-44-0
Chemical nameFluoranthene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
103 CAS RN:287-92-3
Chemical name287-92-3
Chemical namecyclopentane 000287-92-3 287-92-3 254
Chemical namecyclopentane 000287-92-3 287-92-3
Chemical namecyclopentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
104 CAS RN:591-93-5
Chemical name"1,4-pentadiene" 000591-93-5 591-93-5 328
Chemical name"1,4-pentadiene" 000591-93-5 591-93-5
Chemical name1,4-pentadiene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
105 CAS RN:86-30-6
Chemical namebenzenamine, n-nitroso-n-phenyl-
Chemical namediphenyl nitrosoamine
Chemical nameDIPHENYLNITROSAMINE
Chemical nameN-nitroso-N-phenylaniline
Chemical nameN-Nitrosodiphenylamine
CHEMICAL
STRUCTURE_InChIInChI=1/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
106 CAS RN:88-99-3
Chemical name1,2-benzenedicarboxylic acid
Chemical nameO-PHTHALIC ACID
Chemical namePhthalic acid
Chemical namePhthalic acid (monopotassium salt)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
107 CAS RN:106-99-0
Chemical name"1,3-butadiene" 000106-99-0 106-99-0 138
Chemical name"1,3-butadiene" 000106-99-0 106-99-0
Chemical name1,3-Butadiene
Chemical name1.3-Butadiene
Chemical name106-99-0
Chemical name1;3-BUTADIENE
Chemical namebuta-1,3-diene
STRUCTURE_InChIInChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
108 CAS RN:108-87-2
Chemical namecyclohexane, methyl-
Chemical namemethylcyclohexane 000108-87-2 108-87-2 166
Chemical namemethylcyclohexane 000108-87-2 108-87-2
Chemical namemethylcyclohexane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
109 CAS RN:109-66-0
Chemical name109-66-0
Chemical namen-pentane 000109-66-0 109-66-0 173
Chemical namen-pentane 000109-66-0 109-66-0
Chemical namen-pentane
Chemical namepentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
110 CAS RN:110-83-8
Chemical nameCYCLOHEXENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
111 CAS RN:111-65-9
Chemical namen-octane 000111-65-9 111-65-9 203
Chemical namen-octane 000111-65-9 111-65-9
Chemical namen-octane
Chemical nameoctane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
112 CAS RN:124-18-5
Chemical name124-18-5
Chemical namedecane
Chemical namen-decane 000124-18-5 124-18-5 228
Chemical namen-decane 000124-18-5 124-18-5
Chemical namen-decane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
113 CAS RN:142-29-0
Chemical namecyclopentene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
114 CAS RN:198-55-0
Chemical name198-55-0
Chemical namePerylene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
115 CAS RN:207-08-9
Chemical namebenzo(k)fluoranthene
Chemical nameBenzo[k]fluoranthene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
116 CAS RN:462-06-6
Chemical name462-06-6
Chemical namebenzene, fluoro-
Chemical namefluorobenzene 000462-06-6 462-06-6 273
Chemical namefluorobenzene 000462-06-6 462-06-6
Chemical namefluorobenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
117 CAS RN:555-16-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
118 CAS RN:2207-01-4
Chemical namecis-1,2-Dimethylcyclohexane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
119 CAS RN:91-57-6
Chemical name2-methylnaphthalene 000091-57-6 91-57-6 88
Chemical name2-methylnaphthalene 000091-57-6 91-57-6
Chemical name2-Methylnaphthalene
Chemical name2-Metylnaphtalene
STRUCTURE_InChIInChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
120 CAS RN:86-73-7
Chemical name9H-Fluorene
Chemical namefluorene 000086-73-7 86-73-7 83
Chemical namefluorene 000086-73-7 86-73-7
Chemical nameFLUORENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
121 CAS RN:779-02-2
Chemical name9-Methylanthracene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
122 CAS RN:262-12-4
Chemical name262-12-4
Chemical nameDibenzo(1,4)dioxan
Chemical nameDibenzo-p-dioxin
Chemical nameoxanthrene
STRUCTURE_InChIInChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
123 CAS RN:99-71-8
Chemical namep-sec-Butyl phenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
124 CAS RN:131-11-3
Chemical name1,2-benzenedicarboxylic acid, dimethyl ester
Chemical nameDimethyl phtalate
Chemical nameDimethyl phthalate
Chemical nameDimethyl phthalate (DMP)
Chemical nameDimethylphthalate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
125 CAS RN:117-81-7
Chemical namebis(2-ethylhexyl) phthalate
Chemical nameBis(2-ethylhexyl)phtalate
Chemical namebis-(2-Ethylhexyl)phthalate
Chemical nameDi(2-ethylhexyl)phthalate
Chemical nameDi-(2-ethylhexyl)phthalate
Chemical nameDi-2-ethylhexyl phthalate
CHEMICAL
STRUCTURE_InChIInChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
126 CAS RN:85-68-7
Chemical name1,2-benzenedicarboxylic acid, butyl phenylmethyl ester
Chemical nameBenzyl butyl phtalate
Chemical namebenzyl butyl phthalate
Chemical nameButyl benzyl phthalate
Chemical nameButylbenzyl phthalate
Chemical nameButylbenzylphthalate
Chemical namen-Butyl benzyl phthalate
STRUCTURE_InChIInChI=1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
127 CAS RN:17348-59-3
Chemical namet-Butyl isopropyl ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
128 CAS RN:2212-67-1
Chemical nameHexahydro-1H-azepine-1-carbothioic acid, S-Ethyl ester
Chemical nameMolinate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
129 CAS RN:108-38-3
Chemical name"1,3-dimethylbenzene" 000108-38-3 108-38-3 160
Chemical name"1,3-dimethylbenzene" 000108-38-3 108-38-3
Chemical name1,3-dimethylbenzene
Chemical name1;3-Dimethylbenzene
Chemical namebenzene, 1,3-dimethyl-
Chemical namem-Xylene
STRUCTURE_InChIInChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
130 CAS RN:99-09-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
131 CAS RN:79-43-6
Chemical name79-43-6
Chemical nameDICHLORACETIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
132 CAS RN:104-55-2
CAS RN:14371-10-9
Chemical name(2E)-3-phenylacrylaldehyde
Chemical name104-55-2
Chemical name14371-10-9
Chemical name3-Phenyl-2-propenal
Chemical namecinnamaldehyde
Chemical nameCinnamic aldehyde
Chemical nametrans-Cinnamaldehyde
CHEMICAL
STRUCTURE_InChIInChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
133 CAS RN:103-11-7
Chemical name2-Propenoic acid; 2-ethylhexyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
134 CAS RN:50-81-7
Chemical name50-81-7
Chemical nameAscorbic acid
Chemical nameL-Ascorbic Acid
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
135 CAS RN:120-57-0
Chemical name3;4-(Methylenedioxy)benzaldehyde
Chemical namePIPERONAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
136 CAS RN:135-19-3
Chemical name2-Naphthol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
137 CAS RN:107-22-2
Chemical nameEthanedial (ACN)
Chemical nameglyoxal 000107-22-2 107-22-2 148
Chemical nameglyoxal 000107-22-2 107-22-2
Chemical nameGlyoxal
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
138 CAS RN:111-40-0
Chemical nameDiethylenetriamine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
139 CAS RN:144-62-7
Chemical nameOXALIC ACID
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
140 CAS RN:56-81-5
Chemical nameGlycerin
Chemical nameGLYCEROL
Chemical namepropane-1,2,3-triol
CHEMICAL
STRUCTURE_InChIInChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
141 CAS RN:133-37-9
CAS RN:87-69-4
Chemical named-Tartaric acid
Chemical nameDL TARTARIC ACID
Chemical nameTartaric acid
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
142 CAS RN:106-50-3
CAS RN:624-18-0
Chemical name1,4-Phenylenediamine
Chemical name4-Phenylenediamine
Chemical namebenzene-1,4-diamine
Chemical namep-Phenylenediamine
Chemical namep-Phenylenediamine .2HCl (Free Base Form)
Chemical namep-Phenylenediamine 2HCl
Chemical namep-PHENYLENEDIAMINE.2HCL
CHEMICAL
STRUCTURE_InChIInChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
143 CAS RN:92-69-3
Chemical name4-HYDROXYBIPHENYL
Chemical name4-phenylphenol
Chemical name92-69-3
Chemical namebiphenyl-4-ol
Chemical namep-Phenylphenol
Chemical name[1,1'-Biphenyl]-2-ol
Chemical name[1,1'-Biphenyl]-4-ol
STRUCTURE_InChIInChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
144 CAS RN:2417-82-5
CAS RN:75-19-4
Chemical namecyclopropane 000075-19-4 75-19-4 38
Chemical namecyclopropane 000075-19-4 75-19-4
Chemical namecyclopropane
Chemical namecyclopropyl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
145 CAS RN:57-41-0
Chemical name2,4-Imidazolidinedione, 5,5-diphenyl-
Chemical name5,5-diphenylimidazolidine-2,4-dione
Chemical name5;5-DIPHENYLHYDANTOIN
Chemical nameDiphenylhydantoin
Chemical nameDIPHENYLHYDANTOIN (PHENYTOIN)
Chemical namePHENYTOIN
STRUCTURE_InChIInChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
146 CAS RN:87-62-7
Chemical name2,6-dimethylaniline
Chemical name2,6-Xylidine
Chemical namebenzenamine, 2,6-dimethyl-
Chemical nameBenzeneamine; 2;6-dimethyl
Chemical nameXylidene; 2;6-
STRUCTURE_InChIInChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
147 CAS RN:95-78-3
Chemical nameBenzenediamine; 2;5-dimethyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
148 CAS RN:576-26-1
Chemical name"2,6-dimethylphenol" 000576-26-1 576-26-1 316
Chemical name"2,6-dimethylphenol" 000576-26-1 576-26-1
Chemical name2,6-dimethylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
149 CAS RN:95-87-4
Chemical name"2,5-dimethylphenol" 000095-87-4 95-87-4 96
Chemical name"2,5-dimethylphenol" 000095-87-4 95-87-4
Chemical name2,5-dimethylphenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
150 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
151 CAS RN:121-34-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
152 CAS RN:99-66-1
Chemical nameValproic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
153 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
154 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
155 CAS RN:632-22-4
Chemical name1;1;3;3-Tetramethylurea
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
156 CAS RN:1156-19-0
Chemical name1156-19-0
Chemical nameN-[(azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide
Chemical nameTolazamide
CHEMICAL
STRUCTURE_InChIInChI=1/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/f/h15-16H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
157 CAS RN:2164-17-2
Chemical name1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
Chemical name1Flumeturon
Chemical nameFluometuron
STRUCTURE_InChIInChI=1/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)/f/h14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
158 CAS RN:101-42-8
Chemical nameFenuron
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
159 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
160 CAS RN:64-77-7
Chemical nameN-[(butylamino)carbonyl]-4-methylbenzenesulfonamide
Chemical nameTolbutamide
CHEMICAL
STRUCTURE_InChIInChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H
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161 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
162 CAS RN:112-37-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
163 CAS RN:217-59-4
Chemical name217-59-4
Chemical nameTRIPHENYLENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
164 CAS RN:41394-05-2
Chemical nameMetamitron
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165 Chemical name1;3;5-trinitrohexahydro-1;3;5-triazine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
166 CAS RN:51235-04-2
Chemical nameHexazinone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
167 CAS RN:91-76-9
Chemical name6-phenyl-1,3,5-triazine-2,4-diamine
Chemical name91-76-9
STRUCTURE_InChIInChI=1/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)/f/h10-11H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
168 CAS RN:1610-18-0
Chemical name2;4-bis(Isopropylamino)-6-methoxy-S-triazine
Chemical namePrometon
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169 CAS RN:4147-51-7
Chemical nameDipropetryn
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170 CAS RN:98-16-8
Chemical name3-AMINO-AAA-TRIFLUOROTOLUENE
Chemical name3-aminobenzotrifluoride
Chemical name3-Trifluoromethylaniline
Chemical name3-Trifluoromethylbenzenamine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
171 CAS RN:99-94-5
Chemical name4-Methylbenzoic acid
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172 CAS RN:99-04-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
173 CAS RN:98-08-8
Chemical nameBenzene, (trifluoromethyl)-
Chemical nameBenzene; (trifluoromethyl)-
Chemical namebenzotrifluoride 000098-08-8 98-08-8 102
Chemical namebenzotrifluoride 000098-08-8 98-08-8
Chemical namebenzotrifluoride
Chemical nameTrifouromethylbenzene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
174 CAS RN:99-08-1
Chemical name1-Methyl-3-nitrobenzene
Chemical namem-Nitrotoluene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
175 CAS RN:622-96-8
Chemical name"1,4-ethylmethylbenzene" 000622-96-8 622-96-8 349
Chemical name"1,4-ethylmethylbenzene" 000622-96-8 622-96-8
Chemical name1,4-ethylmethylbenzene
Chemical name4-Ethyltoluene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
176 CAS RN:611-14-3
Chemical name"1,2-Ethylmethylbenzene" 000611-14-3 611-14-3 346
Chemical name"1,2-Ethylmethylbenzene" 000611-14-3 611-14-3
Chemical name1,2-Ethylmethylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
177 CAS RN:51-03-6
Chemical name5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole
Chemical namePiperonyl butaoxide
Chemical namePiperonyl Butoxide
Chemical namePiperonylbutoxide
CHEMICAL
STRUCTURE_InChIInChI=1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
178 CAS RN:126-33-0
Chemical name126-33-0
Chemical nameSulfolane
Chemical nameTETRAMETHYLENE SULFONE
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
179 CAS RN:92-94-4
Chemical name92-94-4
Chemical nameP-TERPHENYL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
180 CAS RN:64-67-5
Chemical nameDIETHYL SULFATE
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181 CAS RN:121-57-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
182 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
183 CAS RN:68-35-9
Chemical nameSulfadiazine
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184 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
185 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
186 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
187 CAS RN:41483-43-6
Chemical nameBupirimate
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188 Chemical namesucrose
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
189 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
190 CAS RN:106-65-0
Chemical nameDimethylsuccinate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
191 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
192 CAS RN:110-15-6
Chemical nameSuccinic acid
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
193 CAS RN:98-83-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
194 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
195 CAS RN:103-30-0
CAS RN:645-49-8
Chemical name103-30-0
Chemical name645-49-8
Chemical nameCIS-STILBENE
Chemical nameSTILBENE
Chemical nameTRANS-STILBENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
196 Chemical name(acetyloxy)(triphenyl)stannane
STRUCTURE_InChIInChI=1/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/f3C6H5.C2H3O2.Sn/q;;;-1;m/rC20H18O2Sn/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
197 CAS RN:110-44-1
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
198 CAS RN:4316-73-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
199 CAS RN:119-36-8
Chemical name119-36-8
Chemical nameMethyl salicylate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
200 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
201 CAS RN:136-77-6
Chemical name4-hexylbenzene-1,3-diol
Chemical name4-Hexylresorcinol
Chemical nameHexylresorcinol
STRUCTURE_InChIInChI=1/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
202 CAS RN:148-24-3
Chemical name8-HYDROXYQUINOLINE
Chemical name8-Quinolinol
Chemical nameHydroxyquinoline
Chemical namequinolin-8-ol
STRUCTURE_InChIInChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
203 CAS RN:580-20-1
Chemical name580-20-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
204 CAS RN:580-16-5
Chemical name580-16-5
Chemical name6-HYDROXYQUINOLINE
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205 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
206 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
207 CAS RN:930-55-2
Chemical name1-NITROSOPYRROLIDINE
Chemical nameN-NITROSOPYRROLIDINE
STRUCTURE_InChIInChI=1/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
208 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
209 CAS RN:125-33-7
Chemical name5-ethyl-5-phenyldihydropyrimidine-4,6(1H,5H)-dione
Chemical namePrimaclone
Chemical namePrimidone
STRUCTURE_InChIInChI=1/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/f/h13-14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
210 CAS RN:74-99-7
Chemical name1-propyne
Chemical nameMETHYLACETYLENE
Chemical namePropyne
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
211 CAS RN:111-43-3
Chemical namedipropyl ether 000111-43-3 111-43-3 200
Chemical namedipropyl ether 000111-43-3 111-43-3
Chemical namedipropyl ether
Chemical namepropane, 1,1'-oxybis-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
212 CAS RN:93-55-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
213 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
214 CAS RN:15299-99-7
Chemical nameNapropamide
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215 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
216 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
217 CAS RN:115-11-7
Chemical name115-11-7
Chemical name2-Methyl-1-propene
Chemical name2-methylprop-1-ene
Chemical name2-METHYLPROPENE
STRUCTURE_InChIInChI=1/C4H8/c1-4(2)3/h1H2,2-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
218 CAS RN:115-07-1
Chemical name1-Propene
Chemical name115-07-1
Chemical namePropylene
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219 CAS RN:122-97-4
Chemical name122-97-4
Chemical name3-PHENYLPROPANOL
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220 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
221 CAS RN:75-28-5
CAS RN:7756-94-7
Chemical name2-methylpropane 000075-28-5 75-28-5 40
Chemical name2-methylpropane 000075-28-5 75-28-5
Chemical name2-methylpropane
Chemical nameTriisobutylene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
222 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
223 CAS RN:3290-92-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
224 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
225 CAS RN:463-82-1
Chemical name"2,2-dimethylpropane" 000463-82-1 463-82-1 277
Chemical name"2,2-dimethylpropane" 000463-82-1 463-82-1
Chemical name2,2-dimethylpropane
Chemical name2.2-Dimethylpropane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
226 CAS RN:74-98-6
Chemical namepropane 000074-98-6 74-98-6 27
Chemical namepropane 000074-98-6 74-98-6
Chemical namepropane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
227 CAS RN:100-75-4
Chemical name1-nitrosopiperidine
Chemical nameN-NITROSOPIPERIDINE
STRUCTURE_InChIInChI=1/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
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228 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
229 CAS RN:213-46-7
Chemical name213-46-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
230 CAS RN:85-41-6
Chemical namePHTHALIMIDE
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231 CAS RN:84-69-5
Chemical nameDibutylisophthalate
Chemical nameDiisobutyl phthalate
Chemical namePhthalic acid; diisobutyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
232 CAS RN:117-84-0
Chemical name1;2-Benzenedicarboxylic acid; dioctyl ester
Chemical namebis(n-octyl) Phthalate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
233 CAS RN:85-70-1
Chemical name2-Butoxy-2-oxoethyl butyl phthalate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
234 CAS RN:919-86-8
Chemical nameDemeton-S-methyl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
235 CAS RN:301-12-2
Chemical nameOxydemeton-methyl
Chemical namePhosphorothioic acid; S-[2-(ethylsulfinyl)ethyl]-O;O-dimethyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
236 CAS RN:13194-48-4
Chemical nameEthoprop
Chemical nameEthoprophos
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237 CAS RN:512-56-1
Chemical nametrimethyl phosphate 000512-56-1 512-56-1 287
Chemical nametrimethyl phosphate 000512-56-1 512-56-1
Chemical nametrimethyl phosphate
Chemical nameTrimethylphosphate
CHEMICAL
STRUCTURE_InChIInChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
238 CAS RN:78-40-0
Chemical nametriethyl phosphate 000078-40-0 78-40-0 61
Chemical nametriethyl phosphate 000078-40-0 78-40-0
Chemical nametriethyl phosphate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
239 CAS RN:6923-22-4
Chemical nameMonocrotophos
Chemical namemonocrotophos [anhydrous; ]
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240 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
241 CAS RN:62-73-7
Chemical name2,2-dichloroethenyl dimethyl phosphate
Chemical nameDichlorvos
CHEMICAL
STRUCTURE_InChIInChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
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242 Chemical namePhosphoric acid; dibutyl phenyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
243 CAS RN:10265-92-6
Chemical nameMethamidophos
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244 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
245 CAS RN:52-68-6
Chemical namedimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
Chemical nameTRICHLORFON
CHEMICAL
STRUCTURE_InChIInChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
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246 CAS RN:101-53-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
247 CAS RN:14938-35-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
248 CAS RN:100-02-7
Chemical name4-Nitrophenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
249 CAS RN:90-05-1
Chemical name2-Methoxyphenol
Chemical name4-Methylcatechol
Chemical namephenol, 2-methoxy-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
250 CAS RN:90-00-6
Chemical nameo-Ethyl phenol
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251 CAS RN:5510-99-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
252 CAS RN:103-73-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
253 CAS RN:60-12-8
Chemical name2-Phenylethanol
Chemical namePhenethyl Alcohol
Chemical namePhenyl ethyl alcohol
Chemical namephenylethyl alcohol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
254 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
255 Chemical namePHENANTHRIDINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
256 CAS RN:832-69-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
257 CAS RN:80-43-3
Chemical namePeroxide; bis(1-methyl-1-phenylethyl)
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258 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
259 CAS RN:565-80-0
Chemical name"2,4-dimethyl-3-pentanone" 000565-80-0 565-80-0 313
Chemical name"2,4-dimethyl-3-pentanone" 000565-80-0 565-80-0
Chemical name2,4-dimethyl-3-pentanone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
260 CAS RN:584-02-1
Chemical name3-pentanol 000584-02-1 584-02-1 319
Chemical name3-pentanol 000584-02-1 584-02-1
Chemical name3-pentanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
261 CAS RN:96-14-0
Chemical name3-methylpentane 000096-14-0 96-14-0 97
Chemical name3-methylpentane 000096-14-0 96-14-0
Chemical name3-methylpentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
262 CAS RN:115-77-5
Chemical name115-77-5
Chemical namePentaerythritol
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
263 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
264 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
265 CAS RN:145-73-3
Chemical nameEndothal
Chemical nameEndothall
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
266 CAS RN:124-07-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
267 CAS RN:123-35-3
Chemical name123-35-3
Chemical name7-Methyl-3-methyleneocta-1,6-diene
Chemical nameBETA-MYRCENE
Chemical namemyrcene 000123-35-3 123-35-3 221
Chemical namemyrcene 000123-35-3 123-35-3
Chemical namemyrcene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
268 CAS RN:16219-75-3
Chemical nameethylidene norbornene [Etheylidene-2-norborene, 5-]
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
269 Chemical nameGlyceryl trinitrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
270 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
271 CAS RN:90-30-2
Chemical nameN-PHENYL-1-NAPHTHALENOL
Chemical nameN-PHENYL-1-NAPHTHYLAMINE
Chemical namePhenyl-alpha-naphthylamimne
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
272 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
273 CAS RN:93-09-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
274 CAS RN:119-64-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
275 CAS RN:81-16-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
276 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
277 CAS RN:86-57-7
Chemical name1-NITRONAPHTHALENE
Chemical name1-Nitronapthalene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
278 CAS RN:90-12-0
Chemical name1-methylnaphthalene 000090-12-0 90-12-0 86
Chemical name1-methylnaphthalene 000090-12-0 90-12-0
Chemical name1-methylnaphthalene
Chemical namenaphthalene, 1-methyl-
STRUCTURE_InChIInChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
279 CAS RN:4780-79-4
Chemical name1-Naphthalenemethanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
280 CAS RN:939-27-5
Chemical name2-Ethylnaphthalene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
281 CAS RN:1127-76-0
Chemical name1-Ethylnaphthalene
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282 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
283 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
284 CAS RN:132-86-5
Chemical name132-86-5
Chemical nameNAPHTHORESORCINOL
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285 Chemical name1;3-DIMETHYLNAPHTHALENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
286 CAS RN:2243-62-1
Chemical name1,5-NAPHTHALENEDIAMINE
Chemical name1;5-Naphthalenediamine
Chemical namenaphthalene-1,5-diamine
STRUCTURE_InChIInChI=1/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
287 CAS RN:86-87-3
Chemical name1-Naphthalene acetic acid
Chemical name1-Naphthaleneacetic acid
Chemical name1-Naphthylacetic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
288 CAS RN:92-24-0
Chemical nameNaphthacene
Chemical nameTetracene
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289 Chemical name59-51-8
Chemical namemethionine
STRUCTURE_InChIInChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
290 CAS RN:75-46-7
Chemical nametrifluoromethane 000075-46-7 75-46-7 50
Chemical nametrifluoromethane 000075-46-7 75-46-7
Chemical nameTrifluoromethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
291 CAS RN:76-06-2
Chemical nameCHLOROPICRIN
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
292 CAS RN:101-81-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
293 CAS RN:109-87-5
Chemical nameDimethoxymethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
294 Chemical nameTrifluorochloromethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
295 CAS RN:75-63-8
Chemical namebromotrifluoromethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
296 CAS RN:119-47-1
Chemical name2,2'-methanediylbis[6-(1,1-dimethylethyl)-4-methylphenol]
CHEMICAL
STRUCTURE_InChIInChI=1/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
297 CAS RN:7440-44-0
Chemical nameCARBON
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
298 CAS RN:593-81-7
CAS RN:75-50-3
Chemical nametrimethyl-amine 000075-50-3 75-50-3 51
Chemical nametrimethyl-amine 000075-50-3 75-50-3
Chemical nametrimethyl-amine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
299 CAS RN:80-62-6
Chemical name2-propenoic acid, 2-methyl-, methyl ester
Chemical nameMethyl Methacrylate
STRUCTURE_InChIInChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
300 CAS RN:108-67-8
Chemical name"1,3,5-trimethylbenzene" 000108-67-8 108-67-8 162
Chemical name"1,3,5-trimethylbenzene" 000108-67-8 108-67-8
Chemical name1,3,5-trimethylbenzene
Chemical namebenzene, 1,3,5-trimethyl-
Chemical nameMesitylene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
301 CAS RN:108-78-1
Chemical name1,3,5-triazine-2,4,6-triamine
Chemical nameMelamine
STRUCTURE_InChIInChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/f/h4-6H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
302 CAS RN:50-70-4
CAS RN:69-65-8
Chemical name50-70-4
Chemical name69-65-8
Chemical nameD-MANNITOL
Chemical nameD-SORBITOL
Chemical nameMannitol
Chemical nameSorbitol
CHEMICAL
STRUCTURE_InChIInChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
303 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
304 CAS RN:110-16-7
CAS RN:110-17-8
Chemical name110-16-7
Chemical name110-17-8
Chemical nameFUMARIC ACID
Chemical nameMALEIC ACID
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
305 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
306 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
307 Chemical nameDodecanoic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
308 CAS RN:78-79-5
Chemical name2-methyl-1,3-butadiene
Chemical name78-79-5
Chemical nameISOPRENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
309 CAS RN:121-91-5
Chemical nameISOPHTHALIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
310 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
311 CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
312 CAS RN:496-11-7
Chemical name1h-indene, 2,3-dihydro-
Chemical nameindane 000496-11-7 496-11-7 282
Chemical nameindane 000496-11-7 496-11-7
Chemical nameindane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
313 CAS RN:103-33-3
CAS RN:122-66-7
Chemical name1,2-Diphenylhydrazine
Chemical name1;2-Diphenylhydrazine
Chemical nameAzobenzene
Chemical nameHydrazine, 1,2-diphenyl-
Chemical nameHYDRAZOBENZENE
STRUCTURE_InChIInChI=1/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
314 CAS RN:100-63-0
Chemical namePhenylhydrazine
STRUCTURE_InChIInChI=1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
315 Chemical name2-[4-(2-methylpropyl)phenyl]propanoic acid
STRUCTURE_InChIInChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
316 CAS RN:495-69-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
317 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
318 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
319 CAS RN:592-76-7
Chemical name1-Heptene
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320 CAS RN:589-82-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
321 CAS RN:111-14-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
322 CAS RN:142-82-5
Chemical namen-heptane 000142-82-5 142-82-5 241
Chemical namen-heptane 000142-82-5 142-82-5
Chemical namen-heptane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
323 CAS RN:102-06-7
Chemical name1,3-Diphenylguanidine
Chemical name102-06-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
324 CAS RN:461-58-5
Chemical nameCYANOGUANIDINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
325 CAS RN:1071-83-6
Chemical nameGlyphosphate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
326 CAS RN:38727-55-8
Chemical nameDiethatyl-Ethyl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
327 CAS RN:56-40-6
Chemical nameglycine
CHEMICAL
STRUCTURE_InChIInChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
328 Chemical name110-94-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
329 CAS RN:121-79-9
Chemical namepropyl 3,4,5-trihydroxybenzoate
Chemical namePropyl gallate
CHEMICAL
STRUCTURE_InChIInChI=1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
330 CAS RN:149-91-7
Chemical name149-91-7
Chemical nameGALLIC ACID
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331 CAS RN:74-85-1
Chemical nameethene 000074-85-1 74-85-1 20
Chemical nameethene 000074-85-1 74-85-1
Chemical nameethene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
332 Chemical nameN-methyl-N-nitrosoethanamine
Chemical nameNITROSOETHYLMETHYLAMINE**
STRUCTURE_InChIInChI=1/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
333 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
334 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
335 CAS RN:13838-16-9
Chemical name13838-16-9
Chemical name2-chloro-1,1,2-trifluoroethyl difluoromethyl ether
Chemical nameEnflurane
STRUCTURE_InChIInChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
336 CAS RN:111-96-6
Chemical name2-methoxyethyl ether 000111-96-6 111-96-6 207
Chemical name2-methoxyethyl ether 000111-96-6 111-96-6
Chemical name2-methoxyethyl ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
337 CAS RN:112-36-7
Chemical name2-ethoxyethyl ether 000112-36-7 112-36-7 208
Chemical name2-ethoxyethyl ether 000112-36-7 112-36-7
Chemical name2-ethoxyethyl ether
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338 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
339 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
340 Chemical nameNITROETHANE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
341 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
342 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
343 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
344 CAS RN:74-84-0
Chemical name9002-88-4
Chemical nameethane 000074-84-0 74-84-0 19
Chemical nameethane 000074-84-0 74-84-0
Chemical nameethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
345 CAS RN:134-72-5
CAS RN:50906-05-3
Chemical nameEphedrine
Chemical nameEphedrine Sulfate
Chemical nameEphedrine Sulfate (Free Base Form)
Chemical nameEPHEDRINE SULPHATE
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
346 CAS RN:55290-64-7
Chemical nameDimethepin
Chemical nameDimethipin
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
347 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
348 Chemical nameAMITRIPTYLINE HCL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
349 CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
350 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
351 CAS RN:224-41-9
Chemical nameDIBENZ(A;J)ANTHRACENE
Chemical nameDibenz[a,j]anthracene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
352 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
353 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
354 CAS RN:334-48-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
355 CAS RN:99-87-6
Chemical name"1,4-methylisopropylbenzene" 000099-87-6 99-87-6 113
Chemical name"1,4-methylisopropylbenzene" 000099-87-6 99-87-6
Chemical name1,4-methylisopropylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
356 CAS RN:28434-00-6
CAS RN:584-79-2
Chemical names-Bioallethrin
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
357 CAS RN:7696-12-0
Chemical nameTetramethrin
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
358 CAS RN:100-40-3
Chemical name100-40-3
Chemical name4-VINYLCYCLOHEXENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
359 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
360 CAS RN:544-25-2
Chemical name"1,3,5-cycloheptatriene" 000544-25-2 544-25-2 303
Chemical name"1,3,5-cycloheptatriene" 000544-25-2 544-25-2
Chemical name1,3,5-cycloheptatriene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
361 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
362 CAS RN:7700-17-6
Chemical nameCROTOXYPHOS
Chemical nameCrotoxyphos(trans)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
363 CAS RN:119-33-5
Chemical name2-Nitro-p-cresol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
364 CAS RN:91-64-5
Chemical name2H-chromen-2-one
Chemical nameCoumarin
STRUCTURE_InChIInChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
365 CAS RN:77-92-9
Chemical name2-hydroxypropane-1,2,3-tricarboxylic acid
CHEMICAL
STRUCTURE_InChIInChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
366 CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
367 CAS RN:140-10-3
CAS RN:621-82-9
Chemical name140-10-3
Chemical nameTRANS-CINNAMIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
368 CAS RN:56-49-5
Chemical name3-methyl-1,2-dihydrocyclopenta[ij]tetraphene
Chemical name3-METHYLCHOLANTHRENE
CHEMICAL
STRUCTURE_InChIInChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
369 CAS RN:59-31-4
Chemical name2-HYDROXYQUINOLINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
370 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
371 CAS RN:101-99-5
Chemical nameEthyl-N-phenylcarbamate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
372 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
373 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
374 CAS RN:3337-71-1
Chemical nameAsulam
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
375 CAS RN:79127-80-3
Chemical nameFenoxycarb
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
376 CAS RN:2655-14-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
377 CAS RN:1129-41-5
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
378 CAS RN:22781-23-3
Chemical nameBendiocarb
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
379 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
380 CAS RN:2631-40-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
381 CAS RN:2008-41-5
Chemical nameButylate
Chemical nameS-Ethyldiisobutylthiocarbamate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
382 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
383 CAS RN:623-42-7
Chemical namemethyl butyrate 000623-42-7 623-42-7 350
Chemical namemethyl butyrate 000623-42-7 623-42-7
Chemical namemethyl butyrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
384 CAS RN:88-09-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
385 CAS RN:107-92-6
Chemical namebutanoic acid
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
386 CAS RN:624-49-7
Chemical nameDimethyl fumarate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
387 CAS RN:590-18-1
CAS RN:624-64-6
Chemical namecis-2-butene 000590-18-1 590-18-1 322
Chemical namecis-2-butene 000590-18-1 590-18-1
Chemical namecis-2-butene
Chemical nametrans-2-butene 000624-64-6 624-64-6 351
Chemical nametrans-2-butene 000624-64-6 624-64-6
Chemical nametrans-2-butene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
388 Chemical name1-NITROBUTANE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
389 CAS RN:110-63-4
Chemical name1,4-BUTANEDIOL
Chemical name1;4-Butanediol
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
390 CAS RN:79-29-8
Chemical name"2,3-dimethylbutane" 000079-29-8 79-29-8 75
Chemical name"2,3-dimethylbutane" 000079-29-8 79-29-8
Chemical name2,3-dimethylbutane
Chemical name2.3-Dimethylbutane
Chemical name2;3-Dimethylbutane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
391 CAS RN:75-83-2
Chemical name"2,2-dimethylbutane" 000075-83-2 75-83-2 56
Chemical name"2,2-dimethylbutane" 000075-83-2 75-83-2
Chemical name2,2-dimethylbutane
Chemical name2;2-Dimethylbutane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
392 CAS RN:106-97-8
CAS RN:106-99-0
Chemical name1,3-butadiene
Chemical name106-97-8
Chemical nameBUTANE
Chemical namen-butane 000106-97-8 106-97-8 136
Chemical namen-butane 000106-97-8 106-97-8
Chemical namen-butane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
393 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
394 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
395 CAS RN:13358-11-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
396 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
397 CAS RN:103-50-4
Chemical name1,1'-[oxybis(methylene)]dibenzene 103-50-4 198.27 ECHA Oryzias latipes 21 3.31 0.48 0 -2.62"
Chemical name1;1-Oxybismethylene; bis benzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
398 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
399 CAS RN:94-36-0
Chemical nameBENZOYL PEROXIDE
Chemical namediphenylperoxyanhydride
CHEMICAL
STRUCTURE_InChIInChI=1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
400 CAS RN:215-58-7
Chemical nameDIBENZ(A;C)ANTHRACENE
Chemical nameDIBENZ[A,C]ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
401 CAS RN:192-97-2
Chemical nameBENZO(E)PYRENE
Chemical nameBenzo[e]pyrene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
402 CAS RN:83-79-4
Chemical name83-79-4
Chemical nameRotenone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
403 CAS RN:90-94-8
Chemical name4,4[-Bis(dimethylamino)benzophenone
Chemical namebis[4-(dimethylamino)phenyl]methanone
Chemical nameMichler's Ketone
STRUCTURE_InChIInChI=1/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
404 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
405 CAS RN:191-24-2
Chemical name191-24-2
Chemical nameBenzo[g,h,i]perylene
Chemical nameBENZO[GHI]PERYLENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
406 CAS RN:119-53-9
Chemical name2-hydroxy-1,2-diphenylethanone
Chemical nameBENZOIN
STRUCTURE_InChIInChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
407 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
408 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
409 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
410 CAS RN:99-76-3
Chemical nameMethyl-4-hydroxybenzoate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
411 CAS RN:120-47-8
Chemical nameEthyl 4-hydroxybenzoate
Chemical nameEthyl hydroxy benzoate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
412 CAS RN:94-26-8
Chemical namebutyl 4-hydroxybenzoate
Chemical nameButyl paraben
CHEMICAL
STRUCTURE_InChIInChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
413 CAS RN:99-96-7
Chemical name4-Hydroxybenzoic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
414 CAS RN:99-06-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
415 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
416 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
417 CAS RN:74222-97-2
Chemical nameSulfometuron-Methyl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
418 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
419 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
420 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
421 Chemical nameN-BUTYL-P-AMINOBENZOATE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
422 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
423 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
424 CAS RN:238-84-6
Chemical nameBenzo[a]fluorene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
425 CAS RN:76-93-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
426 CAS RN:91-01-0
Chemical nameDiphenylmethanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
427 CAS RN:108-73-6
Chemical name108-73-6
Chemical namePHLOROGLUCINOL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
428 CAS RN:99-35-4
Chemical name1;3;5-Trinitrobenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
429 CAS RN:526-73-8
Chemical name"1,2,3-trimethylbenzene" 000526-73-8 526-73-8 292
Chemical name"1,2,3-trimethylbenzene" 000526-73-8 526-73-8
Chemical name1,2,3-trimethylbenzene
Chemical namebenzene, 1,2,3-trimethyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
430 CAS RN:95-93-2
Chemical name1,2,4,5-Tetramethylbenzene
Chemical name1;2;4;5-Tetramethylbenzene
Chemical namebenzene, 1,2,4,5-tetramethyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
431 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
432 CAS RN:103-65-1
Chemical namebenzene, propyl-
Chemical namePropyl benzene
Chemical namepropylbenzene 000103-65-1 103-65-1 122
Chemical namepropylbenzene 000103-65-1 103-65-1
Chemical namepropylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
433 CAS RN:501-52-0
Chemical name3-PHENYLPROPANOIC ACID
Chemical name501-52-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
434 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
435 CAS RN:527-84-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
436 CAS RN:27576-03-0
Chemical namedimethylstyrene 027576-03-0 27576-03-0 450
Chemical namedimethylstyrene 027576-03-0 27576-03-0
Chemical namedimethylstyrene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
437 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
438 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
439 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
440 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
441 CAS RN:135-01-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
442 CAS RN:105-05-5
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
443 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
444 CAS RN:104-51-8
Chemical namen-Buthylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
445 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
446 CAS RN:57-97-6
Chemical name7,12-Dimethylbenz[a]anthracene
Chemical name7,12-dimethyltetraphene
Chemical name7;12-DIMETHYLBENZ(A)ANTHRACENE
CHEMICAL
STRUCTURE_InChIInChI=1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
447 Chemical nameN-[3-(1-Methylethoxy)phenyl]-2-(trifluoromethyl)benzamide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
448 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
449 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
450 CAS RN:205-99-2
Chemical nameBenzo[b]fluoranthene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
451 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
452 CAS RN:57-33-0
Chemical namePentobarbital
Chemical namePentobarbital; Sodium Salt
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
453 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
454 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
455 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
456 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
457 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
458 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
459 CAS RN:103-33-3
Chemical name(E)-diphenyldiazene
Chemical nameAzobenzene
STRUCTURE_InChIInChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
460 CAS RN:123-99-9
Chemical nameAzelaic acida
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
461 CAS RN:74-79-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
462 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
463 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
464 CAS RN:84-65-1
Chemical name84-65-1
Chemical name9,10-Anthracenedione
Chemical name9,10-Anthraquinone
Chemical nameAnthraquinone
STRUCTURE_InChIInChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
465 CAS RN:530-78-9
Chemical nameFlufenamic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
466 Chemical nameAnthracene; 9-nitro-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
467 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
468 CAS RN:2475-45-8
Chemical name1,4,5,8-tetraaminoanthracene-9,10-dione
Chemical nameC.I. Disperse Blue 1
Chemical nameCI Disperse Blue
Chemical nameDisperse Blue 1
STRUCTURE_InChIInChI=1/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
469 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
470 Chemical name9;10-DIMETHYLANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
471 CAS RN:100-66-3
Chemical nameAnisole
Chemical namebenzene, methoxy-
Chemical namemethoxybenzene 000100-66-3 100-66-3 121
Chemical namemethoxybenzene 000100-66-3 100-66-3
Chemical namemethoxybenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
472 CAS RN:579-75-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
473 CAS RN:80-08-0
Chemical name4,4'-sulfonyldianiline
Chemical name4;4'-Sulfonyldianiline
Chemical nameDapsone
STRUCTURE_InChIInChI=1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
474 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
475 CAS RN:103-69-5
Chemical nameBenzenamine; N-ethyl
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
476 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
477 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
478 CAS RN:73-24-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
479 CAS RN:79-10-7
Chemical name2-propenoic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
480 CAS RN:578-06-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
481 CAS RN:74-86-2
Chemical nameethyne 000074-86-2 74-86-2 21
Chemical nameethyne 000074-86-2 74-86-2
Chemical nameethyne
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
482 CAS RN:137-58-6
Chemical nameLidocaine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
483 CAS RN:140-29-4
Chemical namePHENYLACETONITRILE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
484 CAS RN:122-59-8
Chemical name122-59-8
Chemical namePHENOXYACETIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
485 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
486 Chemical nameChloroacetic acid, Ethyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
487 CAS RN:351-83-7
Chemical name4-Fluoroacetanilide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
488 CAS RN:23184-66-9
Chemical nameButachlor
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
489 Chemical nameCHLORAMPHENICOL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
490 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
491 CAS RN:34256-82-1
Chemical nameAcetochlor
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
492 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
493 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
494 Chemical nameacetal
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
495 CAS RN:106-98-9
Chemical name1-BUTENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
496 CAS RN:627-19-0
Chemical name1-Pentyne
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
497 CAS RN:592-41-6
Chemical name1-Hexene
Chemical name592-41-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
498 CAS RN:124-11-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
499 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
500 CAS RN:479-27-6
Chemical name1,8-DIAMINONAPHTHALENE
Chemical name479-27-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
501 CAS RN:99-82-1
Chemical nameCyclohexane; 1-methyl-4-(1-methylethyl)-
Chemical namep-menthane 000099-82-1 99-82-1 109
Chemical namep-menthane 000099-82-1 99-82-1
Chemical namep-menthane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
502 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
503 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
504 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
505 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
506 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
507 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
508 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
509 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
510 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
511 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
512 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
513 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
514 CAS RN:291-64-5
Chemical namecycloheptane 000291-64-5 291-64-5 259
Chemical namecycloheptane 000291-64-5 291-64-5
Chemical namecycloheptane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
515 CAS RN:10315-98-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
516 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
517 CAS RN:571-58-4
Chemical name"1,4-dimethylnaphthalene" 000571-58-4 571-58-4 314
Chemical name"1,4-dimethylnaphthalene" 000571-58-4 571-58-4
Chemical name1,4-dimethylnaphthalene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
518 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
519 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
520 CAS RN:1678-91-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
521 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
522 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
523 CAS RN:696-44-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
524 CAS RN:544-01-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
525 CAS RN:1502-22-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
526 CAS RN:107-95-9
CAS RN:56-12-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
527 CAS RN:606-28-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
528 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
529 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
530 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
531 CAS RN:623-37-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
532 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
533 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
534 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
535 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
536 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
537 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
538 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
539 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
540 CAS RN:128-95-0
Chemical name1;4-Diaminoanthraqionone
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
541 CAS RN:540-73-8
Chemical name1;2-Dimethylhydrazine
Chemical name306-37-6
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
542 CAS RN:120-61-6
Chemical nameDimethyl Terephthalate
CHEMICAL
STRUCTURE_InChIInChI=1/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
543 CAS RN:106-32-1
Chemical nameEthyl octanoate
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
544 CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
545 CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
546 Chemical name2-aminoethanesulfonic acid
CHEMICAL
STRUCTURE_InChIInChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
547 CAS RN:82-45-1
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
548 CAS RN:25321-09-9
CAS RN:577-55-9
Chemical nameDiisopropylbenzene
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
549 CAS RN:3319-31-1
Chemical name1;2;4-Benzenetricarboxylic acid; tris(2-ethylhexyl)ester
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
550 CAS RN:108-80-5
Chemical nameCYANURIC ACID
Chemical nameIsocyanuric acid
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
551 CAS RN:538-75-0
Chemical nameDicyclohexylcarbodiimide
CHEMICAL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
552 CAS RN:2216-34-4
Chemical name4-methyloctane 002216-34-4 2216-34-4 410
Chemical name4-methyloctane 002216-34-4 2216-34-4
Chemical name4-methyloctane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
553 CAS RN:563-45-1
Chemical name3-methyl-1-butene 000563-45-1 563-45-1 308
Chemical name3-methyl-1-butene 000563-45-1 563-45-1
Chemical name3-methyl-1-butene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
554 CAS RN:493-01-6
CAS RN:493-02-7
CAS RN:91-17-8
Chemical name"cis-bicyclo(4,4,0)-decane" 000493-01-6 493-01-6 279
Chemical name"cis-bicyclo(4,4,0)-decane" 000493-01-6 493-01-6
Chemical name"trans-bicyclo(4,4,0)-decane" 000493-02-7 493-02-7 280
Chemical name"trans-bicyclo(4,4,0)-decane" 000493-02-7 493-02-7
Chemical name91-17-8
Chemical namecis-bicyclo(4,4,0)-decane
Chemical nameDECAHYDRONAPHTHALENE
Chemical nametrans-bicyclo(4,4,0)-decane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
555 CAS RN:540-84-1
Chemical name"2,2,4-trimethylpentane" 000540-84-1 540-84-1 296
Chemical name"2,2,4-trimethylpentane" 000540-84-1 540-84-1
Chemical name2,2,4-trimethylpentane
Chemical name2.2.4-Trimethylpentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
556 CAS RN:107-00-6
Chemical name1-Butyne
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
557 CAS RN:78-78-4
Chemical name2-methylbutane 000078-78-4 78-78-4 62
Chemical name2-methylbutane 000078-78-4 78-78-4
Chemical name2-methylbutane
Chemical name78-78-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
558 CAS RN:111-84-2
Chemical namen-nonane 000111-84-2 111-84-2 206
Chemical namen-nonane 000111-84-2 111-84-2
Chemical namen-Nonane
Chemical nameNONANE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
559 CAS RN:3073-66-3
Chemical name"1,1,3-trimethylcyclohexane" 003073-66-3 3073-66-3 417
Chemical name"1,1,3-trimethylcyclohexane" 003073-66-3 3073-66-3
Chemical name1,1,3-trimethylcyclohexane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
560 CAS RN:565-75-3
Chemical name"2,3,4-trimethylpentane" 000565-75-3 565-75-3 312
Chemical name"2,3,4-trimethylpentane" 000565-75-3 565-75-3
Chemical name2,3,4-trimethylpentane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
561 CAS RN:872-05-9
Chemical name1-DECENE
Chemical name872-05-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
562 CAS RN:691-37-2
Chemical name4-Methyl-1-pentene
Chemical name4-methylpent-1-ene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
563 CAS RN:116-14-3
Chemical name116-14-3
Chemical nametetrafluoroethene
Chemical nameTetrafluoroethylene
STRUCTURE_InChIInChI=1/C2F4/c3-1(4)2(5)6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
564 CAS RN:139-13-9
Chemical nameGlycine, N,N-bis(carboxymethyl)-
Chemical nameNITRILOTRIACETIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
565 CAS RN:82-66-6
Chemical name1H-Indene-1,3(2H)-dione, 2-(diphenylacetyl)-
Chemical nameDiphacinone
Chemical nameDiphenadione
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
566 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
567 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
568 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
569 CAS RN:137-17-7
Chemical name2,4,5-trimethylaniline
Chemical name2;4;5-Trimethylaniline
STRUCTURE_InChIInChI=1/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
570 CAS RN:579-66-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
571 CAS RN:101-54-2
Chemical nameN-Phenyl-p-phenylenediamine
Chemical nameN-PHENYL-P-PHENYLENEDIAMINE; C.I. DEVELOPER 15
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
572 CAS RN:467-69-6
Chemical nameFlurenol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
573 CAS RN:92-06-8
Chemical name92-06-8
Chemical nameM-TERPHENYL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
574 CAS RN:112-57-2
Chemical name112-57-2
Chemical nameTETRAETHYLENEPENTAMINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
575 CAS RN:84-15-1
Chemical name84-15-1
Chemical nameO-TERPHENYL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
576 CAS RN:298-12-4
Chemical nameGLYOXYLIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
577 CAS RN:91-10-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
578 CAS RN:624-51-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
579 CAS RN:124-38-9
Chemical nameCarbonic anhydride
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
580 CAS RN:82-28-0
Chemical name1-Amino-2-methyl-9,10-Anthracenedione
Chemical name1-amino-2-methylanthracene-9,10-dione
Chemical name1-Amino-2-methylanthraquinone
STRUCTURE_InChIInChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
581 CAS RN:117-79-3
Chemical name2-amino-9,10-anthraquinone
Chemical name2-Aminoanthraquinone
STRUCTURE_InChIInChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
582 Chemical namemethyl L-alpha-aspartyl-L-phenylalaninate
STRUCTURE_InChIInChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1/f/h16-17H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
583 CAS RN:10043-35-3
Chemical name10043-35-3
Chemical nameBoric acid
Chemical nameOrthoboric acid
STRUCTURE_InChIInChI=1/BH3O3/c2-1(3)4/h2-4H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
584 CAS RN:131-17-9
Chemical nameDiallyl Phthalate
Chemical namePhthalic acid diallylester
STRUCTURE_InChIInChI=1/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
585 CAS RN:75-71-8
Chemical namedichloro(difluoro)methane
Chemical nameDichlorodifluoromethane
STRUCTURE_InChIInChI=1/CCl2F2/c2-1(3,4)5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
586 Chemical namediphenylacetonitrile
STRUCTURE_InChIInChI=1/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
587 CAS RN:103-23-1
Chemical name2-Di-(ethylhexyl)adipate
Chemical nameBIS(2-ETHYLHEXYL) ADIPATE
Chemical nameDI(2-ETHYLHEXYL)ADIPATE
Chemical nameDi-(2-ethylhexyl)adipate
STRUCTURE_InChIInChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
588 Chemical name2;3-EPOXYPROPIONALDEHYDE GLYCIALDEHYDE
Chemical nameoxirane-2-carbaldehyde
STRUCTURE_InChIInChI=1/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
589 Chemical name1,1-dimethyl-3-(octahydro-1H-4,7-methanoinden-5-yl)urea
STRUCTURE_InChIInChI=1/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)/f/h14H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
590 CAS RN:7722-84-1
Chemical name7722-84-1
Chemical nameHydrogen peroxide
STRUCTURE_InChIInChI=1/H2O2/c1-2/h1-2H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
591 Chemical name1-methylguanidine
STRUCTURE_InChIInChI=1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3,5H,4H2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
592 CAS RN:77-09-8
CAS RN:81-90-3
Chemical name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one
Chemical namePhenolphthalein
STRUCTURE_InChIInChI=1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
593 Chemical name(acetato-kappaO)(phenyl)mercury
Chemical name62-38-4
STRUCTURE_InChIInChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1/fC6H5.C2H3O2.Hg/q;-1;m/rC8H8HgO2/c1-7(10)11-9-8-5-3-2-4-6-8/h2-6H,1H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
594 Chemical name1,2,4-trihydroxyanthracene-9,10-dione
STRUCTURE_InChIInChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
595 Chemical namepropane-1,2,3-triyl trioctanoate
STRUCTURE_InChIInChI=1/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
596 CAS RN:75-69-4
Chemical nametrichloro(fluoro)methane
Chemical nameTrichlorofluoromethane
Chemical nameTRICHLOROFLUROMETHANE
STRUCTURE_InChIInChI=1/CCl3F/c2-1(3,4)5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
597 CAS RN:78-32-0
Chemical nameTricresyl phosphate
Chemical nametris(4-methylphenyl) phosphate
STRUCTURE_InChIInChI=1/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
598 CAS RN:78-42-2
Chemical nametris(2-ethylhexyl) phosphate
Chemical nameTRIS(2-ETHYLHEXYL)PHOSPHATE
Chemical nametris-(2-Ethylhexyl)phosphate
STRUCTURE_InChIInChI=1/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
599 Chemical nameethyl methyl(nitroso)carbamate
Chemical nameMETHYLNITROSOURETHANE
STRUCTURE_InChIInChI=1/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
600 Chemical name1H-indole
STRUCTURE_InChIInChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
601 CAS RN:1222-05-5
Chemical nameCyclopenta g -2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexame 1222-05-5 258.41 ECHA Pimephales promelas 36 5.3 0.068 0 -3.58"
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
602 CAS RN:111-20-6
Chemical name111-20-6
Chemical nameDECANEDIOIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
603 CAS RN:578-67-6
Chemical name5-HYDROXYQUINOLINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
604 CAS RN:102-07-8
Chemical name102-07-8
Chemical nameDIPHENYLUREA
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
605 CAS RN:112-95-8
Chemical nameEICOSANE
Chemical namen-Elcosane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
606 CAS RN:205-82-3
Chemical name205-82-3
Chemical nameBENZO[J]FLUORANTHENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
607 CAS RN:110-61-2
Chemical nameButanedinitrile
Chemical nameSUCCINONITRILE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
608 CAS RN:149-32-6
Chemical name149-32-6
Chemical nameERYTHRITOL
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
609 CAS RN:109-21-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
610 CAS RN:2244-16-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
611 CAS RN:121-47-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
612 CAS RN:72-48-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
613 CAS RN:2381-39-7
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
614 CAS RN:110-75-8
Chemical nameethene, (2-chloroethoxy)-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
615 CAS RN:539-82-2
Chemical nameEthyl pentanoate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
616 CAS RN:84-75-3
Chemical nameDi-n-hexyl phthalate
Chemical nameDihexyl phthalate (DHP)
Chemical nameDIHEXYLPHTHALATE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
617 CAS RN:85-02-9
Chemical nameBenzo[f]quinoline
Chemical nameBETA-NAPHTHOQUINOLINE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
618 CAS RN:102-25-0
Chemical name1,3,5-Triethylbenzene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
619 CAS RN:106-30-9
Chemical nameEthyl heptanoate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
620 CAS RN:119-91-5
Chemical name2,2'-Biquinoline
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
621 CAS RN:260-94-6
Chemical nameAcridine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
622 CAS RN:338-45-4
CAS RN:7786-34-7
Chemical nameMevinphos(cis)
Chemical nameMevinphos(trans)
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
623 CAS RN:1470-94-6
Chemical name5-Indanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
624 CAS RN:2163-68-0
Chemical nameHydroxyatrazine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
625 CAS RN:76-05-1
Chemical nameTrifluoroacetic Acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
626 CAS RN:94125-34-5
Chemical nameProsulfuron
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
627 CAS RN:107-07-3
Chemical name2-chloroethanol 000107-07-3 107-07-3 144
Chemical name2-chloroethanol 000107-07-3 107-07-3
Chemical name2-Chloroethanol
Chemical nameETHYLENE CHLOROHYDRIN
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
628 CAS RN:513-81-5
Chemical name2,3-Dimethyl-1,3-butadiene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
629 CAS RN:75-18-3
Chemical namedimethyl sulfide 000075-18-3 75-18-3 37
Chemical namedimethyl sulfide 000075-18-3 75-18-3
Chemical namedimethyl sulfide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
630 CAS RN:79-92-5
Chemical namecamphene 000079-92-5 79-92-5 78
Chemical namecamphene 000079-92-5 79-92-5
Chemical namecamphene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
631 CAS RN:105-66-8
Chemical namepropyl butyrate 000105-66-8 105-66-8 126
Chemical namepropyl butyrate 000105-66-8 105-66-8
Chemical namepropyl butyrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
632 CAS RN:108-83-8
Chemical name"2,6-dimethyl-4-heptanone" 000108-83-8 108-83-8 164
Chemical name"2,6-dimethyl-4-heptanone" 000108-83-8 108-83-8
Chemical name2,6-dimethyl-4-heptanone
Chemical nameDIISOBUTYL KETONE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
633 CAS RN:462-95-3
Chemical namediethoxymethane 000462-95-3 462-95-3 274
Chemical namediethoxymethane 000462-95-3 462-95-3
Chemical namediethoxymethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
634 CAS RN:513-35-9
Chemical name2-methyl-2-butene 000513-35-9 513-35-9 288
Chemical name2-methyl-2-butene 000513-35-9 513-35-9
Chemical name2-methyl-2-butene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
635 CAS RN:589-38-8
Chemical name3-hexanone 000589-38-8 589-38-8 321
Chemical name3-hexanone 000589-38-8 589-38-8
Chemical name3-hexanone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
636 CAS RN:593-70-4
Chemical namechlorofluoromethane 000593-70-4 593-70-4 339
Chemical namechlorofluoromethane 000593-70-4 593-70-4
Chemical namechlorofluoromethane
Chemical nameMonochlorofluoromethane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
637 CAS RN:637-92-3
Chemical nameethyl tert-butyl ether 000637-92-3 637-92-3 371
Chemical nameethyl tert-butyl ether 000637-92-3 637-92-3
Chemical nameethyl tert-butyl ether
Chemical nametert-Butyl ethyl ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
638 CAS RN:14686-13-6
Chemical nametrans-2-heptene 014686-13-6 14686-13-6 442
Chemical nametrans-2-heptene 014686-13-6 14686-13-6
Chemical nametrans-2-heptene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
639 CAS RN:61-82-5
Chemical nameAmitrol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
640 CAS RN:95-14-7
Chemical nameBenzotriazole
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
641 CAS RN:239-64-5
Chemical name13H-Dibenzo[a,i]carbazole
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
642 CAS RN:1330-78-5
CAS RN:78-30-8
Chemical nametri-ortho-Cresyl Phosphate
Chemical nameTricresyl Phosphate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
643 CAS RN:95-08-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
644 CAS RN:96-24-2
Chemical nameGLYCEROL alpha-MONOCHLOROHYDRIN
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
645 CAS RN:100-43-6
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
646 CAS RN:110-96-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
647 CAS RN:927-49-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
648 CAS RN:1459-93-4
Chemical nameDimethyl isophthalate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
649 CAS RN:2173-57-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
650 CAS RN:2305-26-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
651 CAS RN:4130-42-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
652 CAS RN:10541-83-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
653 CAS RN:29761-21-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
654 CAS RN:4883-72-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
655 CAS RN:593-45-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
656 CAS RN:629-97-0
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
657 CAS RN:630-01-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
658 CAS RN:630-06-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
659 CAS RN:482-05-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
660 CAS RN:499-83-2
Chemical name2,6-Pyridinedicarboxylic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
661 CAS RN:41122-70-7
Chemical name4-n-Hexyl-4'-cyanobiphenyl
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
662 CAS RN:626-64-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
663 CAS RN:130-13-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
664 CAS RN:108-62-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
665 CAS RN:2049-95-8
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
666 CAS RN:100-74-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
667 CAS RN:1116-76-3
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
668 CAS RN:102-82-9
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
669 CAS RN:104-15-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
670 CAS RN:141-82-2
Chemical name141-82-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
671 CAS RN:57837-19-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
672 CAS RN:88-21-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
673 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
674 Chemical nameDIETHYL CARBONATE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
675 Chemical nameVAMIDOTHION
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
676 Chemical nameMethyl Iodide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
677 Chemical nameMethoxyfluorane
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
678 CAS RN:109-57-9
Chemical name2-Propenylthiourea
Chemical nameThiourea; 2-propenyl-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
679 Chemical name2-Nitro-1-butanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
680 Chemical name3-Bromo-1-propanol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
681 CAS RN:302-17-0
Chemical nameChloral hydrate
Chemical nameChloralhydrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
682 Chemical nameSHIKIMIC ACID
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
683 Chemical name4-H-Cyclopenta[d;e;f]phenanthrene
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
684 Chemical name10-METHYLBENZ(A)ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
685 Chemical name9-METHYLBENZ(A)ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
686 Chemical name1-METHYLBENZ(A)ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
687 Chemical name12-METHYLBENZ(A)ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
688 Chemical name5-METHYLCHRYSENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
689 Chemical name7-METHYLBENZ(A)ANTHRACENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
690 Chemical name6-METHYLCHRYSENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
691 Chemical nameBenzimidazole
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
692 Chemical nameCHRYSOIDINE HYDROCHLORIDE; C.I. BASIC ORANGE NEG
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
693 CAS RN:4376-20-9
Chemical name1;2-Benzenedicarboxylic acid; mono(2-ethylhexyl) ester
Chemical namemono-(2-Ethylhexyl)phthalate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
694 Chemical name1;2-Benzenediol;4[1-hydroxy-2-(methylamino)ethyl]-; (R)-
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
695 Chemical name1-FLUORO-2; 4-DINITROBENZENE
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
696 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
697 Chemical name7647-14-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
698 Chemical name7681-49-4
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
699 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
700 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
701 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
702 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
703 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
704 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
705 CAS RN:78-11-5
Chemical namePentaerthritol tetranitrate
Chemical namePentaerythritol Tetranitrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
706 CAS RN:98-00-0
Chemical nameFurfuryl alcohol
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
707 CAS RN:98-01-1
Chemical nameFurfural
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
708 CAS RN:62-44-2
Chemical namePhenacetin
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
709 CAS RN:111-77-3
Chemical nameDiethylene Glycol Monomethyl Ether
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
710 Chemical nameTriethyl citrate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
711 Chemical name1-Amino-4-methyl-aminoanthraquinone
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
712 CAS RN:99-24-1
Chemical nameMethyl gallate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
713 Chemical nameMethyl-1H-benzimidazole-2-carbamate
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
714 CAS RN:57966-95-7
Chemical nameCymoxanil
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
715 Chemical nameIodine
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
716 Chemical name2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-3-pyridinecarboxylic acid
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
717 Chemical name194-59-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
718 CAS RN:16752-77-5
Chemical nameThio-N-((methylcarbamoyl)oxy)acetimidic acid; methyl ester
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
719 CAS RN:91-22-5
Chemical nameQuinoline
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
720 Chemical nameFURAN
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
721 Chemical nameAcetazolamide
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
722 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
723 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
724 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
725 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
726 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
727 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
728 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
729 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
730 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
731 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
732 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
733 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
734 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
735 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
736 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
737 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
738 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
739 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
740 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
741 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
742 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
743 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
744 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
745 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
746 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
747 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
748 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
749 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
750 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
751 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
752 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
753 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
754 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
755 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
756 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
757 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
758 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
759 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
760 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
761 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
762 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
763 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
764 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
765 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
766 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
767 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
768 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
769 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
770 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
771 CAS RN:107-05-1
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
772 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
773 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
774 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
775 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
776 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
777 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
778 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
779 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
780 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
781 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
782 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
783 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
784 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
785 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
786 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
787 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
788 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
789 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
790 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
791 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
792 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
793 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
794 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
795 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
796 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
797 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
798 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
799 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
800 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
801 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
802 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
803 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
804 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
805 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
806 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
807 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
808 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
809 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
810 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
811 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
812 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
813 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
814 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
815 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
816 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
817 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
818 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
819 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
820 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
821 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
822 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
823 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
824 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
825 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
826 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
827 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
828 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
829 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
830 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
831 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
832 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
833 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
834 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
835 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
836 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
837 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
838 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
839 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
840 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
841 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
842 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
843 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
844 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
845 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
846 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
847 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
848 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
849 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
850 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
851 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
852 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
853 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
854 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
855 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
856 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
857 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
858 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
859 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
860 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
861 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
862 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
863 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
864 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
865 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
866 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
867 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
868 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
869 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
870 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
871 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
872 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
873 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
874 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
875 CAS RN:627-30-5
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
876 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
877 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
878 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
879 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
880 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
881 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
882 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
883 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
884 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
885 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
886 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
887 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
888 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
889 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
890 CAS RN:1313-82-2
Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
891 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
892 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
893 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
894 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
895 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
896 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
897 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
898 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
899 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
900 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
901 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
902 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
903 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
904 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
905 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
906 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
907 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
908 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
909 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
910 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
911 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
912 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
913 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
914 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
915 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
916 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
917 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
918 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
919 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
920 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
921 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
922 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
923 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
924 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
925 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
926 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
927 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
928 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
929 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
930 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
931 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
932 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
933 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
934 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
935 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
936 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
937 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
938 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
939 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
940 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
941 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
942 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
943 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
944 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
945 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
946 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
947 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
948 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
949 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
950 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
951 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
952 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
953 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
954 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
955 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
956 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
957 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
958 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
959 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
960 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
961 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
962 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
963 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
964 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
965 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
966 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
967 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
968 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
969 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
970 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
971 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
972 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
973 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
974 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
975 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
976 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
977 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
978 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
979 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
980 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
981 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
982 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
983 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
984 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
985 Training data set AIEPS 3.0 - Aqueous Sol Training Set_2400 qmrf522_AIEPS 3.0 - Aqueous Sol Training Set_2400.sdf View substance
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