From 527faacdfb255416addac06d9f97690f5138f080 Mon Sep 17 00:00:00 2001 From: Kevin Maik Jablonka Date: Thu, 16 Mar 2023 18:09:54 +0100 Subject: [PATCH 1/4] feat: implement benchmark field --- src/chemnlp/data_val/model.py | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/src/chemnlp/data_val/model.py b/src/chemnlp/data_val/model.py index 5253328c3..6e302e988 100644 --- a/src/chemnlp/data_val/model.py +++ b/src/chemnlp/data_val/model.py @@ -17,6 +17,14 @@ class IdentifierEnum(YamlStrEnum): other = "Other" +class SplitEnum(YamlStrEnum): + """Split types.""" + + train = "train" + valid = "valid" + test = "test" + + class Identifier(YamlModel): """Identifier information.""" @@ -150,6 +158,19 @@ class Link(YamlModel): description: str +class Benchmark(YamlModel): + """Benchmark information.""" + + """The name of the benchmark, e.g. MoleculeNet.""" + name: str + + """The link to the benchmark.""" + link: str + + """The name of the column in the dataset that indicates the fold of the data point.""" + split_column: SplitEnum + + class Dataset(YamlModel): name: str description: str @@ -162,6 +183,8 @@ class Dataset(YamlModel): fields: Optional[Dict[str, TemplateField]] links: List[Link] + benchmarks: Optional[Benchmark] + @validator("num_points") def num_points_must_be_positive(cls, v): if v < 0: From 8d440acf884d676cb873748903e37ee010738cfa Mon Sep 17 00:00:00 2001 From: Kevin Maik Jablonka Date: Thu, 16 Mar 2023 18:40:17 +0100 Subject: [PATCH 2/4] Add `benchmark` field Fixes #115 --- data/ClinTox/meta.yaml | 5 +- data/ClinTox/transform.py | 4 +- data/caco2_wang/meta.yaml | 5 +- data/caco2_wang/transform.py | 4 +- .../meta.yaml | 19 ++-- .../transform.py | 4 +- data/choline_transporter_butkiewicz/meta.yaml | 42 ++++++--- .../transform.py | 4 +- .../meta.yaml | 38 +++++--- .../transform.py | 4 +- data/ld50_zhu/meta.yaml | 5 +- data/ld50_zhu/transform.py | 4 +- .../meta.yaml | 5 +- .../transform.py | 4 +- .../meta.yaml | 91 ++++++++++--------- .../transform.py | 4 +- data/orexin1_receptor_butkiewicz/meta.yaml | 85 ++++++++++------- data/orexin1_receptor_butkiewicz/transform.py | 4 +- data/pampa_ncats/meta.yaml | 33 ++++--- data/pampa_ncats/transform.py | 4 +- .../meta.yaml | 79 ++++++++-------- .../transform.py | 4 +- .../meta.yaml | 85 ++++++++++------- .../transform.py | 4 +- .../meta.yaml | 39 ++++---- .../transform.py | 3 + src/chemnlp/data_val/model.py | 2 +- 27 files changed, 355 insertions(+), 229 deletions(-) diff --git a/data/ClinTox/meta.yaml b/data/ClinTox/meta.yaml index 6b7dfb1d3..ba2d0375c 100644 --- a/data/ClinTox/meta.yaml +++ b/data/ClinTox/meta.yaml @@ -15,7 +15,10 @@ targets: - http://purl.bioontology.org/ontology/MESH/Q000633 - https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C27990 - https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C27955 -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split identifiers: - id: SMILES type: SMILES diff --git a/data/ClinTox/transform.py b/data/ClinTox/transform.py index 6a158cc22..e2bdf00d2 100644 --- a/data/ClinTox/transform.py +++ b/data/ClinTox/transform.py @@ -57,7 +57,9 @@ def get_and_transform_data(): ], }, ], - "split_col": "split", # name of the column that contains the split information + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "identifiers": [ { "id": "SMILES", # column name diff --git a/data/caco2_wang/meta.yaml b/data/caco2_wang/meta.yaml index 0d52542c7..4cc8a690f 100644 --- a/data/caco2_wang/meta.yaml +++ b/data/caco2_wang/meta.yaml @@ -17,7 +17,10 @@ targets: uris: - http://www.bioassayontology.org/bao#BAO_0010008 - http://purl.obolibrary.org/obo/MI_2162 -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split identifiers: - id: SMILES type: SMILES diff --git a/data/caco2_wang/transform.py b/data/caco2_wang/transform.py index 77fe4bf95..b01508303 100644 --- a/data/caco2_wang/transform.py +++ b/data/caco2_wang/transform.py @@ -70,7 +70,9 @@ def get_and_transform_data(): ], }, ], - "split_col": "split", # name of the column that contains the split information + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "identifiers": [ { "id": "SMILES", # column name diff --git a/data/cav3_t-type_calcium_channels_butkiewicz/meta.yaml b/data/cav3_t-type_calcium_channels_butkiewicz/meta.yaml index 91669ab02..86ed6cfbc 100644 --- a/data/cav3_t-type_calcium_channels_butkiewicz/meta.yaml +++ b/data/cav3_t-type_calcium_channels_butkiewicz/meta.yaml @@ -1,9 +1,9 @@ --- name: cav3_t-type_calcium_channels_butkiewicz -description: This dataset was initially curated from HTS data at the PubChem database. The curation process is documented in Butkiewicz et al. Primary screening - with AID 449739 identified inhibitors of Cav3 T-type calcium channels. Four follow-up screens were performed to confirm inhibitory effects on smaller - sets of compounds involving AID 493021, AID 493022, AID 493023, and AID 493041. AID 489005 was performed as counter screen validating active compounds - of the primary screen. +description: "\n This dataset was initially curated from HTS data at the PubChem database. The curation process is documented in Butkiewicz\ + \ et al. Primary screening with AID 449739 identified inhibitors of Cav3 T-type calcium channels. Four follow-up screens were performed\ + \ to confirm inhibitory effects on smaller sets of compounds involving AID 493021, AID 493022, AID 493023, and AID 493041.\n AID 489005\ + \ was performed as counter screen validating active compounds of the primary screen. " targets: - id: activity_cav3_t_type_calcium_channels description: whether it active against cav3 t-type calcium channels receptor (1) or not (0) @@ -34,7 +34,10 @@ links: description: corresponding publication - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/ description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 100875 url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: @@ -48,7 +51,7 @@ bibtex: volume = {18}, number = {1}, pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, journal = {Molecules}} - |- @@ -61,7 +64,7 @@ bibtex: volume = {47}, number = {D1}, pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, title = {{PubChem} 2019 update: improved access to chemical data}, journal = {Nucleic Acids Research}} - |- @@ -72,6 +75,6 @@ bibtex: publisher = {Chem Inform}, volume = {3}, number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, journal = {Chemical Science}} diff --git a/data/cav3_t-type_calcium_channels_butkiewicz/transform.py b/data/cav3_t-type_calcium_channels_butkiewicz/transform.py index d957b6921..d3dc1cac7 100644 --- a/data/cav3_t-type_calcium_channels_butkiewicz/transform.py +++ b/data/cav3_t-type_calcium_channels_butkiewicz/transform.py @@ -83,7 +83,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", # name of the column that contains the split information + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al", "bibtex": [ diff --git a/data/choline_transporter_butkiewicz/meta.yaml b/data/choline_transporter_butkiewicz/meta.yaml index 9e70f4b2e..76aea0ab9 100644 --- a/data/choline_transporter_butkiewicz/meta.yaml +++ b/data/choline_transporter_butkiewicz/meta.yaml @@ -1,11 +1,18 @@ --- name: choline_transporter_butkiewicz -description: This dataset was originally curated from HTS data at the PubChem database. The primary screen AID 488975 identified inhibitors of CHT. The - counter screen AID 493221 was used as a validation screen to confirm the active compounds that inhibit CHT. AID504840 and AID588401 experiments were - used as additional validation experiments. The screen AID 493222 evaluated remaining active compounds for non-specific activity in parental HEK293 cells. - AID602208 tested a selected set of compounds for 3H choline uptake. The final set of 254 active compounds was determined by the overlap of active compounds - in screens AID 493221, AID504840, and AID588401 subtracting any non-specific hits from AID 49322 and all inactive compounds in the re-confirmation screen - AID602208. +description: |- + This dataset was originally curated from HTS data at + the PubChem database. The primary screen AID 488975 identified + inhibitors of CHT. The counter screen AID 493221 was used as a + validation screen to confirm the active compounds that inhibit CHT. + AID504840 and AID588401 experiments were used as additional validation + experiments. The screen AID 493222 evaluated remaining active compounds + for non-specific activity in parental HEK293 cells. AID602208 tested a + selected set of compounds for 3H choline uptake. The final set of 254 + active compounds was determined by the overlap of active compounds in + screens AID 493221, AID504840, and AID588401 subtracting any + non-specific hits from AID 49322 and all inactive compounds in the + re-confirmation screen AID602208. targets: - id: activity_choline_transporter description: inhibition of choline transporter receptor (1) or not (0). @@ -21,7 +28,10 @@ targets: - 588401 - 493222 - 602208 -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split identifiers: - id: SMILES type: SMILES @@ -47,8 +57,11 @@ bibtex: volume = {18}, number = {1}, pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and + Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens + Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput + Screening with the {PubChem} Database}, journal = {Molecules}} - |- @article{Kim2018, @@ -60,7 +73,10 @@ bibtex: volume = {47}, number = {D1}, pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and + Asta Gindulyte and Jia He and Siqian He and Qingliang Li and + Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid + Zaslavsky and Jian Zhang and Evan E Bolton}, title = {{PubChem} 2019 update: improved access to chemical data}, journal = {Nucleic Acids Research}} - |- @@ -71,6 +87,8 @@ bibtex: publisher = {Chem Inform}, volume = {3}, number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, + E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from + the {P}ub{C}hem {D}atabase}}, journal = {Chemical Science}} diff --git a/data/choline_transporter_butkiewicz/transform.py b/data/choline_transporter_butkiewicz/transform.py index a481c1fa5..73218c7c2 100644 --- a/data/choline_transporter_butkiewicz/transform.py +++ b/data/choline_transporter_butkiewicz/transform.py @@ -67,7 +67,9 @@ def get_and_transform_data(): "pubchem_aids": [488975, 493221, 504840, 588401, 493222, 602208], }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "identifiers": [ { "id": "SMILES", # column name diff --git a/data/kcnq2_potassium_channel_butkiewicz/meta.yaml b/data/kcnq2_potassium_channel_butkiewicz/meta.yaml index 7312b4316..bd2edf3ef 100644 --- a/data/kcnq2_potassium_channel_butkiewicz/meta.yaml +++ b/data/kcnq2_potassium_channel_butkiewicz/meta.yaml @@ -1,16 +1,21 @@ --- name: kcnq2_potassium_channel_butkiewicz -description: This dataset was initially curated from HTS data at the PubChem database. Details are reported by Butkiewicz et al. (2013). Primary screen - AID 2239, AID 2287 validated active compounds to be potentiators. Counter screens are AID 2282, AID 2283, and AID 2558. Final set of 213 active compounds - was acquired by removing the active compounds of AID 2282, AID 2283 and AID 2558 from the confirmatory screen active set of compounds (AID 2287). +description: |- + This dataset was initially curated from HTS data at + the PubChem database. Details are reported by Butkiewicz et al. (2013). + Primary screen AID 2239, AID 2287 validated active compounds to be + potentiators. Counter screens are AID 2282, AID 2283, and AID 2558. + Final set of 213 active compounds was acquired by removing the active + compounds of AID 2282, AID 2283 and AID 2558 from the confirmatory + screen active set of compounds (AID 2287). targets: - id: activity_kcnq2_potassium_channel description: whether it is active against kcnq2 potassium channel receptor (1) or not (0). units: type: boolean names: - - inhibitor of kcnq2 potassium channel activity - - displaying activity against kcnq2 potassium channel + - inhibitor of the kcnq2 potassium channel activity + - displaying activity against the kcnq2 potassium channel pubchem_aids: - 2239 - 2287 @@ -30,7 +35,10 @@ links: description: corresponding publication - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/ description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 302405 url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: @@ -44,8 +52,11 @@ bibtex: volume = {18}, number = {1}, pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and + Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens + Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput + Screening with the {PubChem} Database}, journal = {Molecules}} - |- @article{Kim2018, @@ -57,7 +68,10 @@ bibtex: volume = {47}, number = {D1}, pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta + Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin + A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky + and Jian Zhang and Evan E Bolton}, title = {{PubChem} 2019 update: improved access to chemical data}, journal = {Nucleic Acids Research}} - |- @@ -68,6 +82,8 @@ bibtex: publisher = {Chem Inform}, volume = {3}, number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, + E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from + the {P}ub{C}hem {D}atabase}}, journal = {Chemical Science}} diff --git a/data/kcnq2_potassium_channel_butkiewicz/transform.py b/data/kcnq2_potassium_channel_butkiewicz/transform.py index d8a6131e8..c776d63a0 100644 --- a/data/kcnq2_potassium_channel_butkiewicz/transform.py +++ b/data/kcnq2_potassium_channel_butkiewicz/transform.py @@ -87,7 +87,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al", "bibtex": [ diff --git a/data/ld50_zhu/meta.yaml b/data/ld50_zhu/meta.yaml index 906046f19..efe19a7b1 100644 --- a/data/ld50_zhu/meta.yaml +++ b/data/ld50_zhu/meta.yaml @@ -27,7 +27,10 @@ license: CC BY 4.0 links: - url: https://doi.org/10.1021/tx900189p description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 7385 url: https://tdcommons.ai/single_pred_tasks/tox/#acute-toxicity-ld50 bibtex: diff --git a/data/ld50_zhu/transform.py b/data/ld50_zhu/transform.py index 61c6f8f71..c5ad6ee3e 100644 --- a/data/ld50_zhu/transform.py +++ b/data/ld50_zhu/transform.py @@ -87,7 +87,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/tox/#acute-toxicity-ld50", "bibtex": [ diff --git a/data/m1_muscarinic_receptor_agonists_butkiewicz/meta.yaml b/data/m1_muscarinic_receptor_agonists_butkiewicz/meta.yaml index fd5ff3b22..2a276caae 100644 --- a/data/m1_muscarinic_receptor_agonists_butkiewicz/meta.yaml +++ b/data/m1_muscarinic_receptor_agonists_butkiewicz/meta.yaml @@ -28,7 +28,10 @@ links: description: corresponding publication - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/ description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 61833 url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: diff --git a/data/m1_muscarinic_receptor_agonists_butkiewicz/transform.py b/data/m1_muscarinic_receptor_agonists_butkiewicz/transform.py index e9ab247ee..811a129b4 100644 --- a/data/m1_muscarinic_receptor_agonists_butkiewicz/transform.py +++ b/data/m1_muscarinic_receptor_agonists_butkiewicz/transform.py @@ -88,7 +88,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al", "bibtex": [ diff --git a/data/m1_muscarinic_receptor_antagonists_butkiewicz/meta.yaml b/data/m1_muscarinic_receptor_antagonists_butkiewicz/meta.yaml index 4f27f0baf..639a699c0 100644 --- a/data/m1_muscarinic_receptor_antagonists_butkiewicz/meta.yaml +++ b/data/m1_muscarinic_receptor_antagonists_butkiewicz/meta.yaml @@ -1,8 +1,12 @@ --- name: m1_muscarinic_receptor_antagonists_butkiewicz -description: Primary screen AID628 confirmed by screen AID677. AID859 confirmed activity on rat M1 receptor. The counter screen AID860 removed non-selective - compounds being active also at the rat M4 receptor. Final set of active compoundsobtained by subtracting active compounds of AID860 from those in AID677, - resulting in 448 total active compounds. +description: |- + Primary screen AID628 confirmed by screen AID677. + AID859 confirmed activity on rat M1 receptor. + The counter screen AID860 removed non-selective compounds + being active also at the rat M4 receptor. + Final set of active compoundsobtained by subtracting active compounds of AID860 + from those in AID677, resulting in 448 total active compounds. targets: - id: m1_muscarinic_antagonists description: whether it negatively modulates the m1 muscarinic receptor (1) or not (0). @@ -28,50 +32,55 @@ links: description: corresponding publication - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/ description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 61756 url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: - |- @article{Butkiewicz2013, - doi = {10.3390/molecules18010735}, - url = {https://doi.org/10.3390/molecules18010735}, - year = {2013}, - month = jan, - publisher = {{MDPI} {AG}}, - volume = {18}, - number = {1}, - pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey - Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with - the {PubChem} Database}, - journal = {Molecules}} + doi = {10.3390/molecules18010735}, + url = {https://doi.org/10.3390/molecules18010735}, + year = {2013}, + month = jan, + publisher = {{MDPI} {AG}}, + volume = {18}, + number = {1}, + pages = {735--756}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and + Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens + Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput + Screening with the {PubChem} Database}, + journal = {Molecules}} - |- @article{Kim2018, - doi = {10.1093/nar/gky1033}, - url = {https://doi.org/10.1093/nar/gky1033}, - year = {2018}, - month = oct, - publisher = {Oxford University Press ({OUP})}, - volume = {47}, - number = {D1}, - pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte - and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and - Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E - Bolton}, - title = {{PubChem} 2019 update: improved access to chemical data}, - journal = {Nucleic Acids Research}} + doi = {10.1093/nar/gky1033}, + url = {https://doi.org/10.1093/nar/gky1033}, + year = {2018}, + month = oct, + publisher = {Oxford University Press ({OUP})}, + volume = {47}, + number = {D1}, + pages = {D1102--D1109}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta + Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin + A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky + and Jian Zhang and Evan E Bolton}, + title = {{PubChem} 2019 update: improved access to chemical data}, + journal = {Nucleic Acids Research}} - |- @article{Butkiewicz2017, - doi = {}, - url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, - year = {2017}, - publisher = {Chem Inform}, - volume = {3}, - number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. - and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, - journal = {Chemical Science}} + doi = {}, + url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, + year = {2017}, + publisher = {Chem Inform}, + volume = {3}, + number = {1}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, + E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from + the {P}ub{C}hem {D}atabase}}, + journal = {Chemical Science}} diff --git a/data/m1_muscarinic_receptor_antagonists_butkiewicz/transform.py b/data/m1_muscarinic_receptor_antagonists_butkiewicz/transform.py index 5ba97de66..98a89d84a 100644 --- a/data/m1_muscarinic_receptor_antagonists_butkiewicz/transform.py +++ b/data/m1_muscarinic_receptor_antagonists_butkiewicz/transform.py @@ -75,7 +75,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", # name of the column that contains the split information + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al", "bibtex": [ diff --git a/data/orexin1_receptor_butkiewicz/meta.yaml b/data/orexin1_receptor_butkiewicz/meta.yaml index 23a44cf17..5a52d724c 100644 --- a/data/orexin1_receptor_butkiewicz/meta.yaml +++ b/data/orexin1_receptor_butkiewicz/meta.yaml @@ -1,8 +1,12 @@ --- name: orexin1_receptor_butkiewicz -description: GPCR Orexin 1 is relevant for behavioral plasticity, the sleep-wake cycle, and gastric acid secretion. Three primary screens, AID 485270, AID - 463079, AID 434989, were performed. Validation assay AID504701, AD492963. Counter screen 493232. More specific assay AID504699. AID504701 and AID504699 - were combined to identify 234 active compounds excluding an overlap of 155 molecules. +description: |- + "GPCR Orexin 1 is relevant for behavioral plasticity, + the sleep-wake cycle, and gastric acid secretion.Three primary screens, + AID 485270, AID 463079, AID 434989, were performed. Validation assay + AID504701, AD492963. Counter screen 493232. More specific assay + AID504699. AID504701 and AID504699 were combined to identify 234 active + compounds excluding an overlap of 155 molecules. targets: - id: activity_orexin1 description: whether it is active against orexin1 receptor (1) or not (0). @@ -25,7 +29,10 @@ identifiers: - id: SMILES type: SMILES description: SMILES -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split license: CC BY 4.0 links: - url: https://doi.org/10.3390/molecules18010735 @@ -39,38 +46,46 @@ url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: - |- @article{Butkiewicz2013, - doi = {10.3390/molecules18010735}, - url = {https://doi.org/10.3390/molecules18010735}, - year = {2013}, - month = jan, - publisher = {{MDPI} {AG}}, - volume = {18}, - number = {1}, - pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, - journal = {Molecules}} + doi = {10.3390/molecules18010735}, + url = {https://doi.org/10.3390/molecules18010735}, + year = {2013}, + month = jan, + publisher = {{MDPI} {AG}}, + volume = {18}, + number = {1}, + pages = {735--756}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and + Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens + Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput + Screening with the {PubChem} Database}, + journal = {Molecules}} - |- @article{Kim2018, - doi = {10.1093/nar/gky1033}, - url = {https://doi.org/10.1093/nar/gky1033}, - year = {2018}, - month = oct, - publisher = {Oxford University Press ({OUP})}, - volume = {47}, - number = {D1}, - pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, - title = {{PubChem} 2019 update: improved access to chemical data}, - journal = {Nucleic Acids Research}} + doi = {10.1093/nar/gky1033}, + url = {https://doi.org/10.1093/nar/gky1033}, + year = {2018}, + month = oct, + publisher = {Oxford University Press ({OUP})}, + volume = {47}, + number = {D1}, + pages = {D1102--D1109}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta + Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin + A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky + and Jian Zhang and Evan E Bolton}, + title = {{PubChem} 2019 update: improved access to chemical data}, + journal = {Nucleic Acids Research}} - |- @article{Butkiewicz2017, - doi = {}, - url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, - year = {2017}, - publisher = {Chem Inform}, - volume = {3}, - number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, - journal = {Chemical Science}} + doi = {}, + url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, + year = {2017}, + publisher = {Chem Inform}, + volume = {3}, + number = {1}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, + E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from + the {P}ub{C}hem {D}atabase}}, + journal = {Chemical Science}} diff --git a/data/orexin1_receptor_butkiewicz/transform.py b/data/orexin1_receptor_butkiewicz/transform.py index ef6abcfd0..b418dfd25 100644 --- a/data/orexin1_receptor_butkiewicz/transform.py +++ b/data/orexin1_receptor_butkiewicz/transform.py @@ -61,7 +61,9 @@ def get_and_transform_data(): "description": "SMILES", # description (optional, except for "Other") }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "license": "CC BY 4.0", # license under which the original dataset was published "links": [ # list of relevant links (original dataset, other uses, etc.) { diff --git a/data/pampa_ncats/meta.yaml b/data/pampa_ncats/meta.yaml index e2652f508..f42273c3d 100644 --- a/data/pampa_ncats/meta.yaml +++ b/data/pampa_ncats/meta.yaml @@ -1,9 +1,9 @@ --- name: pampa_ncats -description: PAMPA (parallel artificial membrane permeability assay) is a commonly employed assay to evaluate drug permeability across the cellular membrane. - PAMPA is a non-cell-based, low-cost and high-throughput alternative to cellular models. Although PAMPA does not model active and efflux transporters, - it still provides permeability values that are useful for absorption prediction because the majority of drugs are absorbed by passive diffusion through - the membrane. +description: PAMPA (parallel artificial membrane permeability assay) is a commonly employed assay to evaluate drug permeability across the cellular + membrane. PAMPA is a non-cell-based, low-cost and high-throughput alternative to cellular models. Although PAMPA does not model active + and efflux transporters, it still provides permeability values that are useful for absorption prediction because the majority of drugs are absorbed by + passive diffusion through the membrane. targets: - id: permeability description: Binary permeability in PAMPA assay. @@ -26,18 +26,21 @@ links: description: original dataset link - url: https://journals.sagepub.com/doi/full/10.1177/24725552211017520 description: corresponding publication -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 2034 bibtex: - |- @article{siramshetty2021validating, - title={Validating ADME QSAR Models Using Marketed Drugs}, - author={Siramshetty, Vishal and Williams, Jordan and Nguyen, DHac-Trung and Neyra, Jorge and Southall, - Noel and Math'e, Ewy and Xu, Xin and Shah, Pranav}, - journal={SLAS DISCOVERY: Advancing the Science of Drug Discovery}, - volume={26}, - number={10}, - pages={1326--1336}, - year={2021}, - publisher={SAGE Publications Sage CA: Los Angeles, CA} - } + title={Validating ADME QSAR Models Using Marketed Drugs}, + author={Siramshetty, Vishal and Williams, Jordan and Nguyen, DHac-Trung and Neyra, Jorge and Southall, + Noel and Math'e, Ewy and Xu, Xin and Shah, Pranav}, + journal={SLAS DISCOVERY: Advancing the Science of Drug Discovery}, + volume={26}, + number={10}, + pages={1326--1336}, + year={2021}, + publisher={SAGE Publications Sage CA: Los Angeles, CA} + } diff --git a/data/pampa_ncats/transform.py b/data/pampa_ncats/transform.py index ea9e83a0c..4620bd484 100644 --- a/data/pampa_ncats/transform.py +++ b/data/pampa_ncats/transform.py @@ -72,7 +72,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "bibtex": [ """@article{siramshetty2021validating, diff --git a/data/potassium_ion_channel_kir2_1_butkiewicz/meta.yaml b/data/potassium_ion_channel_kir2_1_butkiewicz/meta.yaml index 6860b2997..64efa87e2 100644 --- a/data/potassium_ion_channel_kir2_1_butkiewicz/meta.yaml +++ b/data/potassium_ion_channel_kir2_1_butkiewicz/meta.yaml @@ -1,9 +1,13 @@ --- name: potassium_ion_channel_kir2_1_butkiewicz -description: The Kir2.1 inward-rectifier potassium ion channel is a target in the treatment of cardiovascular, neurological, renal and metabolic disorders. - Primary assay AID 1672. Validation screens AID 2032 and AID 463252. Counter screens AID 2105, AID 2345, AID 2236, and AID 2329. The final set of 172 - active compounds was constructed subtracting the actives in AID 2105, AID 2345, AID 2236, and AID 2329 from the molecules found active in both, AID - 2032 and AID 463252 +description: |- + The Kir2.1 inward-rectifier potassium ion channel is + a target in the treatment of cardiovascular, neurological, renal and + metabolic disorders. Primary assay AID 1672. Validation screens AID + 2032 and AID 463252. Counter screens AID 2105, AID 2345, AID 2236, and + AID 2329. The final set of 172 active compounds was constructed + subtracting the actives in AID 2105, AID 2345, AID 2236, and AID 2329 + from the molecules found active in both, AID 2032 and AID 463252 targets: - id: activity_potassium_ion_channel description: whether it is active against potassium ion channel (1) or not (0). @@ -27,7 +31,10 @@ identifiers: - id: SMILES type: SMILES description: SMILES -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split license: CC BY 4.0 links: - url: https://doi.org/10.3390/molecules18010735 @@ -41,38 +48,38 @@ url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: - |- @article{Butkiewicz2013, - doi = {10.3390/molecules18010735}, - url = {https://doi.org/10.3390/molecules18010735}, - year = {2013}, - month = jan, - publisher = {{MDPI} {AG}}, - volume = {18}, - number = {1}, - pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, - journal = {Molecules}} + doi = {10.3390/molecules18010735}, + url = {https://doi.org/10.3390/molecules18010735}, + year = {2013}, + month = jan, + publisher = {{MDPI} {AG}}, + volume = {18}, + number = {1}, + pages = {735--756}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, + journal = {Molecules}} - |- @article{Kim2018, - doi = {10.1093/nar/gky1033}, - url = {https://doi.org/10.1093/nar/gky1033}, - year = {2018}, - month = oct, - publisher = {Oxford University Press ({OUP})}, - volume = {47}, - number = {D1}, - pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, - title = {{PubChem} 2019 update - improved access to chemical data}, - journal = {Nucleic Acids Research}} + doi = {10.1093/nar/gky1033}, + url = {https://doi.org/10.1093/nar/gky1033}, + year = {2018}, + month = oct, + publisher = {Oxford University Press ({OUP})}, + volume = {47}, + number = {D1}, + pages = {D1102--D1109}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, + title = {{PubChem} 2019 update: improved access to chemical data}, + journal = {Nucleic Acids Research}} - |- @article{Butkiewicz2017, - doi = {}, - url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, - year = {2017}, - publisher = {Chem Inform}, - volume = {3}, - number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, - journal = {Chemical Science}} + doi = {}, + url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, + year = {2017}, + publisher = {Chem Inform}, + volume = {3}, + number = {1}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, + journal = {Chemical Science}} diff --git a/data/potassium_ion_channel_kir2_1_butkiewicz/transform.py b/data/potassium_ion_channel_kir2_1_butkiewicz/transform.py index fbf52332a..72b3cc314 100644 --- a/data/potassium_ion_channel_kir2_1_butkiewicz/transform.py +++ b/data/potassium_ion_channel_kir2_1_butkiewicz/transform.py @@ -72,7 +72,9 @@ def get_and_transform_data(): "description": "SMILES", # description (optional, except for "Other") }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "license": "CC BY 4.0", # license under which the original dataset was published "links": [ # list of relevant links (original dataset, other uses, etc.) { diff --git a/data/serine_threonine_kinase_33_butkiewicz/meta.yaml b/data/serine_threonine_kinase_33_butkiewicz/meta.yaml index 3e66748ba..5b8c05423 100644 --- a/data/serine_threonine_kinase_33_butkiewicz/meta.yaml +++ b/data/serine_threonine_kinase_33_butkiewicz/meta.yaml @@ -1,8 +1,12 @@ --- name: serine_threonine_kinase_33_butkiewicz -description: The serine/threonine kinase, STK33, has been shown to be relevant for proliferation of mutant KRAS-dependent cells involved in cancer. Primary - screen AID 2661. Counter screen AID 2821. AID504583 as validation screen. Actives in AID 2821 subtracted by the actives from screen AID504583 resulted - in the final set of 172 active compounds. +description: |- + The serine/threonine kinase, STK33, has been shown to + be relevant for proliferation of mutant KRAS-dependent cells involved + in cancer. Primary screen AID 2661. Counter screen AID 2821. AID504583 + as validation screen. Actives in AID 2821 subtracted by the actives + from screen AID504583 resulted in the final set of 172 active + compounds. targets: - id: activity_serine_threonine_kinase33 description: whether it is active against serine threonine kinase 33 receptor (1) or not (0). @@ -20,7 +24,10 @@ identifiers: - id: SMILES type: SMILES description: SMILES -split_col: split +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split license: CC BY 4.0 links: - url: https://doi.org/10.3390/molecules18010735 @@ -34,38 +41,46 @@ url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: - |- @article{Butkiewicz2013, - doi = {10.3390/molecules18010735}, - url = {https://doi.org/10.3390/molecules18010735}, - year = {2013}, - month = jan, - publisher = {{MDPI} {AG}}, - volume = {18}, - number = {1}, - pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, - journal = {Molecules}} + doi = {10.3390/molecules18010735}, + url = {https://doi.org/10.3390/molecules18010735}, + year = {2013}, + month = jan, + publisher = {{MDPI} {AG}}, + volume = {18}, + number = {1}, + pages = {735--756}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and + Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens + Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput + Screening with the {PubChem} Database}, + journal = {Molecules}} - |- @article{Kim2018, - doi = {10.1093/nar/gky1033}, - url = {https://doi.org/10.1093/nar/gky1033}, - year = {2018}, - month = oct, - publisher = {Oxford University Press ({OUP})}, - volume = {47}, - number = {D1}, - pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, - title = {{PubChem} 2019 update: improved access to chemical data}, - journal = {Nucleic Acids Research}} + doi = {10.1093/nar/gky1033}, + url = {https://doi.org/10.1093/nar/gky1033}, + year = {2018}, + month = oct, + publisher = {Oxford University Press ({OUP})}, + volume = {47}, + number = {D1}, + pages = {D1102--D1109}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta + Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin + A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky + and Jian Zhang and Evan E Bolton}, + title = {{PubChem} 2019 update: improved access to chemical data}, + journal = {Nucleic Acids Research}} - |- @article{Butkiewicz2017, - doi = {}, - url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, - year = {2017}, - publisher = {Chem Inform}, - volume = {3}, - number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, - journal = {Chemical Science}} + doi = {}, + url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/}, + year = {2017}, + publisher = {Chem Inform}, + volume = {3}, + number = {1}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, + E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from + the {P}ub{C}hem {D}atabase}}, + journal = {Chemical Science}} diff --git a/data/serine_threonine_kinase_33_butkiewicz/transform.py b/data/serine_threonine_kinase_33_butkiewicz/transform.py index d3e639948..4d7e6e1fe 100644 --- a/data/serine_threonine_kinase_33_butkiewicz/transform.py +++ b/data/serine_threonine_kinase_33_butkiewicz/transform.py @@ -70,7 +70,9 @@ def get_and_transform_data(): "description": "SMILES", # description (optional, except for "Other") }, ], - "split_col": "split", + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "license": "CC BY 4.0", # license under which the original dataset was published "links": [ # list of relevant links (original dataset, other uses, etc.) { diff --git a/data/tyrosyl-dna_phosphodiesterase_butkiewicz/meta.yaml b/data/tyrosyl-dna_phosphodiesterase_butkiewicz/meta.yaml index 15aea7ddb..d60e5c19e 100644 --- a/data/tyrosyl-dna_phosphodiesterase_butkiewicz/meta.yaml +++ b/data/tyrosyl-dna_phosphodiesterase_butkiewicz/meta.yaml @@ -1,23 +1,20 @@ --- name: tyrosyl-dna_phosphodiesterase_butkiewicz -description: 'These are nine high-quality high-throughput screening (HTS) datasets from [1]. These datasets were curated from HTS data at the PubChem database - [2]. Typically, HTS categorizes small molecules into hit, inactive, or unspecified against a certain therapeutic target. However, a compound may be - falsely classified as a hit due to experimental artifacts such as optical interference. Moreover, because the screening is performed without duplicates, - and the cutoff is often set loose to minimize the false negative rates, the results from the primary screens often contain high false positive rates - [3]. Hence the result from the primary screen is only used as the first iteration to reduce the compound library to a smaller set of further confirmatory - tests. Here each dataset is carefully collated through confirmation screens to validate active compounds. The curation process is documented in [1]. - Each dataset is identified by the PubChem Assay ID (AID). Features of the datasets: (1) At least 150 confirmed active compounds present; (2) Diverse - target classes; (3) Realistic (large number and highly imbalanced label).' +description: "Inhibition of Human tyrosyl-DNA phosphodiesterase 1 (TDP1) potentially enhances anticancer activity of DNA topoisomerase I inhibitors.\n\ + \ Primary screen AID 485290. Counter screen AID 489007. Final set contains all compounds active in the counter screen AID 489007.\n\ + \ " targets: - id: activity_tyrosyl_dna_phosphodiesterase description: whether it active against tyrosyl-dna phosphodiesterase receptor (1) or not (0). - units: activity - type: categorical + units: + type: boolean names: - - tyrosyl-dna phosphodiesterase activity - - tyrosyl-dna phosphodiesterase Inhibitor - - activity against tyrosyl-dna phosphodiesterase - - tyrosyl-dna phosphodiesterase receptor + - inhibiting human tyrosyl-DNA phosphodiesterase 1 (TDP1) + - a tyrosyl-DNA phosphodiesterase 1 (TDP1) inhibitor + pubchem_aids: + - 485290 + - 489007 + uris: [] identifiers: - id: SMILES type: SMILES @@ -30,6 +27,10 @@ links: description: corresponding publication - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/ description: corresponding publication +benchmarks: + - name: TDC + link: https://tdcommons.ai/ + split_column: split num_points: 341365 url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al bibtex: @@ -43,8 +44,8 @@ bibtex: volume = {18}, number = {1}, pages = {735--756}, - author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, - title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, + author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler}, + title = {Benchmarking Ligand-Based Virtual High-Throughput Screening with the {PubChem} Database}, journal = {Molecules}} - |- @article{Kim2018, @@ -56,7 +57,7 @@ bibtex: volume = {47}, number = {D1}, pages = {D1102--D1109}, - author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, + author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton}, title = {{PubChem} 2019 update: improved access to chemical data}, journal = {Nucleic Acids Research}} - |- @@ -67,6 +68,6 @@ bibtex: publisher = {Chem Inform}, volume = {3}, number = {1}, - author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, - title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, + author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.}, + title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from the {P}ub{C}hem {D}atabase}}, journal = {Chemical Science}} diff --git a/data/tyrosyl-dna_phosphodiesterase_butkiewicz/transform.py b/data/tyrosyl-dna_phosphodiesterase_butkiewicz/transform.py index 2d49c5d34..eb0ab7f39 100644 --- a/data/tyrosyl-dna_phosphodiesterase_butkiewicz/transform.py +++ b/data/tyrosyl-dna_phosphodiesterase_butkiewicz/transform.py @@ -84,6 +84,9 @@ def get_and_transform_data(): "description": "corresponding publication", }, ], + "benchmarks": [ + {"name": "TDC", "link": "https://tdcommons.ai/", "split_column": "split"} + ], "num_points": len(df), # number of datapoints in this dataset "url": "https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al", "bibtex": [ diff --git a/src/chemnlp/data_val/model.py b/src/chemnlp/data_val/model.py index 6e302e988..f2f0c7b2f 100644 --- a/src/chemnlp/data_val/model.py +++ b/src/chemnlp/data_val/model.py @@ -163,7 +163,7 @@ class Benchmark(YamlModel): """The name of the benchmark, e.g. MoleculeNet.""" name: str - + """The link to the benchmark.""" link: str From 8c105b084187406b2ff2044e59abc8d3b2e33724 Mon Sep 17 00:00:00 2001 From: Kevin Maik Jablonka Date: Thu, 16 Mar 2023 18:40:44 +0100 Subject: [PATCH 3/4] chore: apply new field --- data/freesolv/data_original.txt | 645 ++++ data/lipophilicity/data_original.txt | 4201 ++++++++++++++++++++++++++ 2 files changed, 4846 insertions(+) create mode 100644 data/freesolv/data_original.txt create mode 100644 data/lipophilicity/data_original.txt diff --git a/data/freesolv/data_original.txt b/data/freesolv/data_original.txt new file mode 100644 index 000000000..6c6dbf5d2 --- /dev/null +++ b/data/freesolv/data_original.txt @@ -0,0 +1,645 @@ +#Hydration free energy datbase v0.52, 6/11/17. +#Semicolon-delimited text file with fields in the following format: +# compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; text notes. +mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data. +mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization. +mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization. +mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from methyparathion to methylparathion for better handling/standardization. +mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from biphenyle to biphenyl for better handling/standardization. +mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization. +mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538. +mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization. +mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization. +mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name and SMILES standardized in v0.2 to match PubChem. +mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/acs.jced.7b00104; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field. +mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization. +mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization. +mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization. +mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization. +mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements. +mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization. +mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization. +mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/acs.jced.7b00104; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262. Experimental uncertainty not presently available, so assigned a default value. +mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references. +mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization. +mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization. +mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization. +mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/acs.jced.7b00104; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization. +mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization. +mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization. +mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization. +mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed. +mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization. +mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization. +mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name standardized in v0.2 to match PubChem. +mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie -- Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints.. +mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization. +mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization. +mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization. +mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization. +mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol +mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. diff --git a/data/lipophilicity/data_original.txt b/data/lipophilicity/data_original.txt new file mode 100644 index 000000000..9943c3e1b --- /dev/null +++ b/data/lipophilicity/data_original.txt @@ -0,0 +1,4201 @@ +CMPD_CHEMBLID,exp,smiles +CHEMBL596271,3.54,Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14 +CHEMBL1951080,-1.18,COc1cc(OC)c(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 +CHEMBL1771,3.69,COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl +CHEMBL234951,3.37,OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 +CHEMBL565079,3.1,Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1 +CHEMBL317462,3.14,OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4 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+CHEMBL1557436,3.62,CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12 +CHEMBL2031236,2.06,CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C +CHEMBL2087849,4.33,Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67 +CHEMBL1235773,2.55,COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 +CHEMBL339051,2.78,CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O +CHEMBL168899,1.4,OB1N(C(=O)Nc2ccccc12)c3ccccc3 +CHEMBL517,-.54,CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C +CHEMBL578288,2.91,NC(=NC#N)c1sc(Nc2ccccc2)nc1N +CHEMBL1778648,-.4,CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F +CHEMBL1778635,-.16,OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F +CHEMBL1234354,2.2,COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@@H]4CC[C@H](CC4)OCCO)C2=O +CHEMBL1550278,3.4,CC(Nc1ncnc2ccccc12)c3ccccc3 +CHEMBL1096,1.1,CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O +CHEMBL1807822,2.28,O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34 +CHEMBL1310086,3.47,COc1ccccc1Cn2c(C)nc3ccccc23 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+CHEMBL558748,2.65,Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3 +CHEMBL237889,2.7,CN1C(=O)C=C(CCc2ccc3ccccc3c2)N=C1N From 7b17bb9f53184a0d236fe4bbe533f93c6e532a1d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 16 Mar 2023 17:43:23 +0000 Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- data/freesolv/data_original.txt | 1284 +++++++++++++++---------------- 1 file changed, 642 insertions(+), 642 deletions(-) diff --git a/data/freesolv/data_original.txt b/data/freesolv/data_original.txt index 6c6dbf5d2..3bfe1415f 100644 --- a/data/freesolv/data_original.txt +++ b/data/freesolv/data_original.txt @@ -1,645 +1,645 @@ #Hydration free energy datbase v0.52, 6/11/17. #Semicolon-delimited text file with fields in the following format: # compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; text notes. -mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data. -mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization. -mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization. -mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization. -mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from methyparathion to methylparathion for better handling/standardization. -mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from biphenyle to biphenyl for better handling/standardization. -mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization. -mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538. -mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization. -mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization. -mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name and SMILES standardized in v0.2 to match PubChem. -mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/acs.jced.7b00104; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field. -mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization. -mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization. -mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization. -mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization. -mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements. -mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization. -mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization. -mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/acs.jced.7b00104; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262. Experimental uncertainty not presently available, so assigned a default value. -mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references. -mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. -mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization. -mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization. -mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization. -mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/acs.jced.7b00104; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization. -mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization. -mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization. -mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization. -mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed. -mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization. -mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization. -mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name standardized in v0.2 to match PubChem. -mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie -- Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints.. -mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization. -mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization. -mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization. -mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. -mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization. -mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization. -mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization. -mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol -mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. -mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. -mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data. +mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization. +mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization. +mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from methyparathion to methylparathion for better handling/standardization. +mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from biphenyle to biphenyl for better handling/standardization. +mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization. +mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538. +mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization. +mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization. +mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name and SMILES standardized in v0.2 to match PubChem. +mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/acs.jced.7b00104; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field. +mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization. +mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization. +mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization. +mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization. +mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements. +mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization. +mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization. +mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/acs.jced.7b00104; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262. Experimental uncertainty not presently available, so assigned a default value. +mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references. +mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files. Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization. Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper. +mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization. +mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization. +mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization. +mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/acs.jced.7b00104; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization. +mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization. +mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization. +mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization. +mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed. +mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization. +mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization. +mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. IUPAC name standardized in v0.2 to match PubChem. +mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie -- Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints.. +mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization. +mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization. +mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization. +mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol. +mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization. +mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization. +mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol +mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry. +mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. +mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.