diff --git a/openfe_benchmarks/data/benchmark_system_indexing.yml b/openfe_benchmarks/data/benchmark_system_indexing.yml index c86cdb7..bdfb0a6 100644 --- a/openfe_benchmarks/data/benchmark_system_indexing.yml +++ b/openfe_benchmarks/data/benchmark_system_indexing.yml @@ -67,11 +67,14 @@ water_set: taf12: ["protein", "bfe"] thrombin: ["protein", "bfe"] urokinase: ["protein", "bfe"] +solvation_set: + freesolv: ["sfe"] metadata: - last_updated: "2026-02-13" + last_updated: "2026-02-16" notes: - "Systems may or may not include cofactor files" - "All systems can be used for ASFEs and RSFEs" + - "sfe tags indicate that a system has experimental salvation free energy data available" - "bfe tag indicates that experimental binding free energy data is available for this system" - "Systems with proteins can also be used for RBFE and ABFE calculations" - "Systems with ligands and cofactors could potentially be used for RBFE and ABFE calculations" diff --git a/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/PREPARATION_DETAILS.md b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/PREPARATION_DETAILS.md new file mode 100644 index 0000000..89c8f38 --- /dev/null +++ b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/PREPARATION_DETAILS.md @@ -0,0 +1,17 @@ +Done by Joshua Horton on 2026-02-12 + +All ligands extracted from the FreeSolv database version https://github.com/MobleyLab/FreeSolv/releases/tag/v0.52 + + + +## Notes + +The reference data was generated using the [generate_freesolv_exp_data.py](../../../data_generation/generate_freesolv_exp_data.py) script using the [conda-lock_linux-64.yml](../../../data_generation/conda-lock_linux-64.yml) environment. +Charges were generated using the [charge_freesolv.py](../../../data_generation/charge_freesolv.py) script using the [conda-lock_linux-64.yml](../../../data_generation/conda-lock_linux-64.yml) environment. +Some ligands could not be charged with all methods, the following lists the ligands that could not be charged with each method: + +- am1bccelf10_oe: + - mobley_7176248 + +- am1bcc_at: + - mobley_9741965 \ No newline at end of file diff --git a/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/experimental_solvation_free_energy_data.json b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/experimental_solvation_free_energy_data.json new file mode 100644 index 0000000..12f49e7 --- /dev/null +++ b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/experimental_solvation_free_energy_data.json @@ -0,0 +1,16111 @@ +{ + "mobley_1743409,water": { + "dg": { + "magnitude": -5.71, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v91-2", + "solute_iupac": "diethyl butanedioate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(=O)CCC(=O)OCC", + "solute_inchikey": "DKMROQRQHGEIOW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9979854,water": { + "dg": { + "magnitude": -4.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "111-trifluoropropan-2-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@H](C(F)(F)F)O", + "solute_inchikey": "GILIYJDBJZWGBG-UWTATZPHNA-N", + "solute_inchi": "InChI=1/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3/t2-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1873346,water": { + "dg": { + "magnitude": -0.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "toluene", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "Cc1ccccc1", + "solute_inchikey": "YXFVVABEGXRONW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4715906,water": { + "dg": { + "magnitude": 1.58, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dimethylcyclohexane", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@@H]1CCCC[C@@H]1C", + "solute_inchikey": "KVZJLSYJROEPSQ-OCAPTIKFNA-N", + "solute_inchi": "InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3169935,water": { + "dg": { + "magnitude": -4.91, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloroaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)N)Cl", + "solute_inchikey": "AKCRQHGQIJBRMN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9729792,water": { + "dg": { + "magnitude": -0.99, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclohepta-1,3,5-triene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1C=CC=CC=C1", + "solute_inchikey": "CHVJITGCYZJHLR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6358463,water": { + "dg": { + "magnitude": 1.07, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-bis(trifluoromethyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)C(F)(F)F)C(F)(F)F", + "solute_inchikey": "XXZOEDQFGXTEAD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2845466,water": { + "dg": { + "magnitude": -3.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "2,3,7,8-tetrachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl", + "solute_inchikey": "HGUFODBRKLSHSI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6006813,water": { + "dg": { + "magnitude": -3.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-nitrobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC[N+](=O)[O-]", + "solute_inchikey": "NALZTFARIYUCBY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5445548,water": { + "dg": { + "magnitude": -0.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cumene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)c1ccccc1", + "solute_inchikey": "RWGFKTVRMDUZSP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3802803,water": { + "dg": { + "magnitude": -1.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "hexyl nitrate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCO[N+](=O)[O-]", + "solute_inchikey": "AGDYNDJUZRMYRG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9028462,water": { + "dg": { + "magnitude": -1.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v76-032", + "solute_iupac": "methyl 2,2,2-trifluoroacetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(=O)C(F)(F)F", + "solute_inchikey": "VMVNZNXAVJHNDJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4305650,water": { + "dg": { + "magnitude": -3.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propanenitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC#N", + "solute_inchikey": "FVSKHRXBFJPNKK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H5N/c1-2-3-4/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1838110,water": { + "dg": { + "magnitude": 1.77, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,2-trichloro-1,2,2-trifluoro-ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", + "solute_inchikey": "AJDIZQLSFPQPEY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2Cl3F3/c3-1(4,6)2(5,7)8", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1770205,water": { + "dg": { + "magnitude": -10.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", + "notes": [ + "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." + ], + "solute_smiles": "COP(=S)(OC)SCn1c(=O)c2ccccc2nn1", + "solute_inchikey": "CJJOSEISRRTUQB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5393242,water": { + "dg": { + "magnitude": -6.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "diazinon", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C", + "solute_inchikey": "FHIVAFMUCKRCQO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1722522,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl butanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)OCC", + "solute_inchikey": "OBNCKNCVKJNDBV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7610437,water": { + "dg": { + "magnitude": -3.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpentan-3-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@H](C(C)C)O", + "solute_inchikey": "ISTJMQSHILQAEC-ZCFIWIBFNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3/t6-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1893937,water": { + "dg": { + "magnitude": 0.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-chlorohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCl", + "solute_inchikey": "MLRVZFYXUZQSRU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9209581,water": { + "dg": { + "magnitude": -3.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N,N-dimethylmethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C", + "solute_inchikey": "GETQZCLCWQTVFV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H9N/c1-4(2)3/h1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6266306,water": { + "dg": { + "magnitude": -5.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "azetidine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CNC1", + "solute_inchikey": "HONIICLYMWZJFZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_667278,water": { + "dg": { + "magnitude": -4.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "RMPWIIKNWPVWNG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8311303,water": { + "dg": { + "magnitude": -4.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_352111,water": { + "dg": { + "magnitude": -6.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-acetoxyethyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)OCCOC(=O)C", + "solute_inchikey": "JTXMVXSTHSMVQF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_967099,water": { + "dg": { + "magnitude": -3.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-nitropropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)[N+](=O)[O-]", + "solute_inchikey": "FGLBSLMDCBOPQK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2693089,water": { + "dg": { + "magnitude": -5.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-isobutylpyrazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)Cc1cnccn1", + "solute_inchikey": "YAIMUUJMEBJXAA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4964807,water": { + "dg": { + "magnitude": -5.99, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "nitroxyacetone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)CO[N+](=O)[O-]", + "solute_inchikey": "ISWXYJQANHQYSR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H5NO4/c1-3(5)2-8-4(6)7/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4188615,water": { + "dg": { + "magnitude": -9.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v92-210", + "solute_iupac": "N,N-dimethylbenzamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C(=O)c1ccccc1", + "solute_inchikey": "IMNDHOCGZLYMRO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9565165,water": { + "dg": { + "magnitude": -3.35, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "9H-fluorene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc-2c(c1)Cc3c2cccc3", + "solute_inchikey": "NIHNNTQXNPWCJQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_242480,water": { + "dg": { + "magnitude": -11.85, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.35, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1,4-diamino-9,10-anthracenedione", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N", + "solute_inchikey": "FBMQNRKSAWNXBT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9717937,water": { + "dg": { + "magnitude": -2.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1-chloro-2-phenyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)c2ccccc2Cl", + "solute_inchikey": "LAXBNTIAOJWAOP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9201263,water": { + "dg": { + "magnitude": -4.87, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v98-084", + "solute_iupac": "methyl methanesulfonate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COS(=O)(=O)C", + "solute_inchikey": "MBABOKRGFJTBAE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2923700,water": { + "dg": { + "magnitude": -6.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-ethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1ccc(cc1)O", + "solute_inchikey": "HXDOZKJGKXYMEW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_819018,water": { + "dg": { + "magnitude": -4.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(2E)-3,7-dimethylocta-2,6-dien-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "IUPAC name standardized in v0.2 to match PubChem.\n" + ], + "solute_smiles": "CC(=CCC/C(=C/CO)/C)C", + "solute_inchikey": "GLZPCOQZEFWAFX-JXMROGBWNA-N", + "solute_inchi": "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3709920,water": { + "dg": { + "magnitude": 2.06, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "non-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCC=C", + "solute_inchikey": "JRZJOMJEPLMPRA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6416775,water": { + "dg": { + "magnitude": 2.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propylcyclopentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC1CCCC1", + "solute_inchikey": "KDIAMAVWIJYWHN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2489709,water": { + "dg": { + "magnitude": -1.36, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dichlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)Cl)Cl", + "solute_inchikey": "RFFLAFLAYFXFSW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_52782,water": { + "dg": { + "magnitude": -5.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "1,2-dinitroxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization." + ], + "solute_smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", + "solute_inchikey": "UQXKXGWGFRWILX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2972906,water": { + "dg": { + "magnitude": -1.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "thiophene", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "c1ccsc1", + "solute_inchikey": "YTPLMLYBLZKORZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6620221,water": { + "dg": { + "magnitude": -9.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "carbofuran", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1(Cc2cccc(c2O1)OC(=O)NC)C", + "solute_inchikey": "DUEPRVBVGDRKAG-NDKGDYFDNA-N", + "solute_inchi": "InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8668219,water": { + "dg": { + "magnitude": 2.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3-dimethylpentane", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@@H](C)C(C)C", + "solute_inchikey": "WGECXQBGLLYSFP-SSDOTTSWNA-N", + "solute_inchi": "InChI=1/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_632905,water": { + "dg": { + "magnitude": -4.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-(4-methoxyphenyl)ethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)c1ccc(cc1)OC", + "solute_inchikey": "NTPLXRHDUXRPNE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1987439,water": { + "dg": { + "magnitude": -0.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "mesitylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc(cc(c1)C)C", + "solute_inchikey": "AUHZEENZYGFFBQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6091882,water": { + "dg": { + "magnitude": 1.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=C", + "solute_inchikey": "VGGSQFUCUMXWEO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4/c1-2/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5880265,water": { + "dg": { + "magnitude": -6.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-butoxyethanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCOCCO", + "solute_inchikey": "POAOYUHQDCAZBD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3167746,water": { + "dg": { + "magnitude": 2.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "octane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCC", + "solute_inchikey": "TVMXDCGIABBOFY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5079234,water": { + "dg": { + "magnitude": -4.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCO", + "solute_inchikey": "BBMCTIGTTCKYKF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4434915,water": { + "dg": { + "magnitude": -0.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloromethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCl", + "solute_inchikey": "NEHMKBQYUWJMIP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH3Cl/c1-2/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7690440,water": { + "dg": { + "magnitude": -1.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyldisulfanylmethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CSSC", + "solute_inchikey": "WQOXQRCZOLPYPM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6S2/c1-3-4-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_718988,water": { + "dg": { + "magnitude": -3.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCN", + "solute_inchikey": "WJYIASZWHGOTOU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3211679,water": { + "dg": { + "magnitude": 0.14, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "cyclohexene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC=CC1", + "solute_inchikey": "HGCIXCUEYOPUTN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5471704,water": { + "dg": { + "magnitude": -2.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopentyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CCOC(=O)C", + "solute_inchikey": "MLFHJEHSLIIPHL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3686115,water": { + "dg": { + "magnitude": -3.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "1,1-diethoxyethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCOC(C)OCC", + "solute_inchikey": "DHKHKXVYLBGOIT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9897248,water": { + "dg": { + "magnitude": -4.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(2Z)-3,7-dimethylocta-2,6-dien-1-ol", + "notes": [ + "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" + ], + "solute_smiles": "CC(=CCC/C(=C\\CO)/C)C", + "solute_inchikey": "GLZPCOQZEFWAFX-YFHOEESVNA-N", + "solute_inchi": "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_951560,water": { + "dg": { + "magnitude": -7.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "piperazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CNCCN1", + "solute_inchikey": "GLUUGHFHXGJENI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_902954,water": { + "dg": { + "magnitude": -2.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "butyl nitrate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCO[N+](=O)[O-]", + "solute_inchikey": "QQHZPQUHCAKSOL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6812653,water": { + "dg": { + "magnitude": 2.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC", + "solute_inchikey": "VLKZOEOYAKHREP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5616693,water": { + "dg": { + "magnitude": -2.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(2S,5R)-2-isopropyl-5-methylcyclohexanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H]1CC[C@H](C(=O)C1)C(C)C", + "solute_inchikey": "NFLGAXVYCFJBMK-BDAKNGLRNA-N", + "solute_inchi": "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7859387,water": { + "dg": { + "magnitude": -2.67, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCC=O", + "solute_inchikey": "FXHGMKSSBGDXIY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7578802,water": { + "dg": { + "magnitude": -2.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "bromoform", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(Br)(Br)Br", + "solute_inchikey": "DIKBFYAXUHHXCS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CHBr3/c2-1(3)4/h1H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5692472,water": { + "dg": { + "magnitude": -4.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-methylmethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CNC", + "solute_inchikey": "ROSDSFDQCJNGOL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H7N/c1-3-2/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4035953,water": { + "dg": { + "magnitude": -5.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "o-cresol", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "Cc1ccccc1O", + "solute_inchikey": "QWVGKYWNOKOFNN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2763835,water": { + "dg": { + "magnitude": -2.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethoxybenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOc1ccccc1", + "solute_inchikey": "DLRJIFUOBPOJNS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3589456,water": { + "dg": { + "magnitude": -4.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "2-chloro-1,1,1-trimethoxy-ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(CCl)(OC)OC", + "solute_inchikey": "NPEIUNVTLXEOLT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11ClO3/c1-7-5(4-6,8-2)9-3/h4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5917842,water": { + "dg": { + "magnitude": -5.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "4-methyl-2-methoxyphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(c(c1)OC)O", + "solute_inchikey": "PETRWTHZSKVLRE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_676247,water": { + "dg": { + "magnitude": 3.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "tetrafluoromethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(F)(F)(F)F", + "solute_inchikey": "TXEYQDLBPFQVAA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CF4/c2-1(3,4)5", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3395921,water": { + "dg": { + "magnitude": -3.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "tetrahydropyran", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCOCC1", + "solute_inchikey": "DHXVGJBLRPWPCS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7768165,water": { + "dg": { + "magnitude": -1.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromo-2-chloro-ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(CBr)Cl", + "solute_inchikey": "IBYHHJPAARCAIE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8754702,water": { + "dg": { + "magnitude": -2.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOC=O", + "solute_inchikey": "KFNNIILCVOLYIR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2929847,water": { + "dg": { + "magnitude": -6.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylbutanoic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CC(=O)O", + "solute_inchikey": "GWYFCOCPABKNJV-BRMMOCHJNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3269819,water": { + "dg": { + "magnitude": -3.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl", + "solute_inchikey": "XUAWBXBYHDRROL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2341732,water": { + "dg": { + "magnitude": -2.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl pentanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(=O)OC", + "solute_inchikey": "HNBDRPTVWVGKBR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4463913,water": { + "dg": { + "magnitude": -4.97, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v91-2", + "solute_iupac": "1-acetoxyethyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(OC(=O)C)OC(=O)C", + "solute_inchikey": "ACKALUBLCWJVNB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1976156,water": { + "dg": { + "magnitude": -2.07, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nonanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCC=O", + "solute_inchikey": "GYHFUZHODSMOHU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_129464,water": { + "dg": { + "magnitude": -0.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-butoxybutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCOCCCC", + "solute_inchikey": "DURPTKYDGMDSBL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2837389,water": { + "dg": { + "magnitude": -4.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyrrole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc[nH]c1", + "solute_inchikey": "KAESVJOAVNADME-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3690931,water": { + "dg": { + "magnitude": -2.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propyl butanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)OCCC", + "solute_inchikey": "HUAZGNHGCJGYNP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1821184,water": { + "dg": { + "magnitude": -5.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/bi00507a030", + "solute_iupac": "3-methyl-1H-indole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1c[nH]c2c1cccc2", + "solute_inchikey": "ZFRKQXVRDFCRJG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7417968,water": { + "dg": { + "magnitude": -5.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-ethoxyethyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOCCOC(=O)C", + "solute_inchikey": "SVONRAPFKPVNKG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5094777,water": { + "dg": { + "magnitude": -1.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "indane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)CCC2", + "solute_inchikey": "PQNFLJBBNBOBRQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6232400,water": { + "dg": { + "magnitude": -7.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyridine-3-carbaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cnc1)C=O", + "solute_inchikey": "QJZUKDFHGGYHMC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5123639,water": { + "dg": { + "magnitude": -3.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methylpentan-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@H](CC(C)C)O", + "solute_inchikey": "WVYWICLMDOOCFB-ZCFIWIBFNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1849020,water": { + "dg": { + "magnitude": -6.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization." + ], + "solute_smiles": "CCOP(=S)(OCC)SCSc1ccc(cc1)Cl", + "solute_inchikey": "VEDTXTNSFWUXGQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9741965,water": { + "dg": { + "magnitude": -4.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.39, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1,3-bis-(nitrooxy)butane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]", + "solute_inchikey": "DGFBULNMARLFTH-BYPYZUCNNA-N", + "solute_inchi": "InChI=1/C4H8N2O6/c1-4(12-6(9)10)2-3-11-5(7)8/h4H,2-3H2,1H3/t4-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5390332,water": { + "dg": { + "magnitude": -2.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl butanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)OC", + "solute_inchikey": "UUIQMZJEGPQKFD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3715043,water": { + "dg": { + "magnitude": -2.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dimethylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(c2c1cccc2)C", + "solute_inchikey": "APQSQLNWAIULLK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6935906,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.85, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=CCC[C@](C)(C=C)OC(=O)C)C", + "solute_inchikey": "UWKAYLJWKGQEPM-LBPRGKRZNA-N", + "solute_inchi": "InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5157661,water": { + "dg": { + "magnitude": 2.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "isobutane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CC(C)C", + "solute_inchikey": "NNPPMTNAJDCUHE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1189457,water": { + "dg": { + "magnitude": -2.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methylsulfanylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CSc1ccccc1", + "solute_inchikey": "HNKJADCVZUBCPG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6334915,water": { + "dg": { + "magnitude": -12.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol", + "notes": [ + "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." + ], + "solute_smiles": "COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC", + "solute_inchikey": "NFACJZMKEDPNKN-GSVOUGTGNA-N", + "solute_inchi": "InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3/t3-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_646007,water": { + "dg": { + "magnitude": -5.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyrrolidine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCNC1", + "solute_inchikey": "RWRDLPDLKQPQOW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_755351,water": { + "dg": { + "magnitude": -7.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methoxyaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1cccc(c1)N", + "solute_inchikey": "NCBZRJODKRCREW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7774695,water": { + "dg": { + "magnitude": -4.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-methylaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CNc1ccccc1", + "solute_inchikey": "AFBPFSWMIHJQDM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5200358,water": { + "dg": { + "magnitude": -9.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "aldicarb", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC(C)(/C=N\\OC(=O)NC)SC", + "solute_inchikey": "QGLZXHRNAYXIBU-MGRUMOMHNA-N", + "solute_inchi": "InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5-/f/h8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2789243,water": { + "dg": { + "magnitude": -4.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-chloropyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cnc1)Cl", + "solute_inchikey": "PWRBCZZQRRPXAB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1036761,water": { + "dg": { + "magnitude": -4.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclohexanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC(CC1)N", + "solute_inchikey": "PAFZNILMFXTMIY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2501588,water": { + "dg": { + "magnitude": -2.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "profluralin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "solute_inchikey": "ITVQAKZNYJEWKS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6743808,water": { + "dg": { + "magnitude": -6.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,4-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1C)O", + "solute_inchikey": "YCOXTKKNXUZSKD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8916409,water": { + "dg": { + "magnitude": -8.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization." + ], + "solute_smiles": "CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC", + "solute_inchikey": "JXSJBGJIGXNWCI-MRVPVSSYNA-N", + "solute_inchi": "InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3234716,water": { + "dg": { + "magnitude": -0.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "p-xylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1)C", + "solute_inchikey": "URLKBWYHVLBVBO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2844990,water": { + "dg": { + "magnitude": -3.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,7-tetrachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl", + "solute_inchikey": "SKGXYFVQZVPEFP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1662128,water": { + "dg": { + "magnitude": 1.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "but-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC=C", + "solute_inchikey": "VXNZUUAINFGPBY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2279874,water": { + "dg": { + "magnitude": -4.42, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/F19736901577", + "solute_iupac": "trimethoxymethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(OC)OC", + "solute_inchikey": "PYOKUURKVVELLB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7176248,water": { + "dg": { + "magnitude": -3.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "trifluralin", + "notes": [ + "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." + ], + "solute_smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "solute_inchikey": "ZSDSQXJSNMTJDA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5346580,water": { + "dg": { + "magnitude": -3.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,3-dimethylbutan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)C(C)(C)C", + "solute_inchikey": "PJGSXYOJTGTZAV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2577969,water": { + "dg": { + "magnitude": -4.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyrene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc2ccc3cccc4c3c2c(c1)cc4", + "solute_inchikey": "BBEAQIROQSPTKN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7142697,water": { + "dg": { + "magnitude": -4.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCN", + "solute_inchikey": "DPBLXKKOBLCELK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5282042,water": { + "dg": { + "magnitude": -7.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "Amitriptyline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)CCC=C1c2ccccc2CCc3c1cccc3", + "solute_inchikey": "KRMDCWKBEZIMAB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7573149,water": { + "dg": { + "magnitude": -2.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOC(=O)C", + "solute_inchikey": "YKYONYBAUNKHLG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3980099,water": { + "dg": { + "magnitude": -1.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,3-trichlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1)Cl)Cl)Cl", + "solute_inchikey": "RELMFMZEBKVZJC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_547634,water": { + "dg": { + "magnitude": -2.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3-dimethylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc2ccccc2cc1C", + "solute_inchikey": "WWGUMAYGTYQSGA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3414356,water": { + "dg": { + "magnitude": -3.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpentan-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(C)(C)O", + "solute_inchikey": "WFRBDWRZVBPBDO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9507933,water": { + "dg": { + "magnitude": -4.72, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,5-dimethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(nc1)C", + "solute_inchikey": "XWKFPIODWVPXLX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4193752,water": { + "dg": { + "magnitude": -4.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nitrobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)[N+](=O)[O-]", + "solute_inchikey": "LQNUZADURLCDLV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7239499,water": { + "dg": { + "magnitude": -3.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1-chlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3cccc(c3O2)Cl", + "solute_inchikey": "VGGGRWRBGXENKI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7983227,water": { + "dg": { + "magnitude": -4.42, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylbutan-1-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@@H](C)CO", + "solute_inchikey": "QPRQEDXDYOZYLA-RXMQYKEDNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1417007,water": { + "dg": { + "magnitude": -9.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "captan", + "notes": [ + "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.\n" + ], + "solute_smiles": "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl", + "solute_inchikey": "LDVVMCZRFWMZSG-PHDIDXHHNA-N", + "solute_inchi": "InChI=1/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8558116,water": { + "dg": { + "magnitude": -6.32, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methylmorpholine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN1CCOCC1", + "solute_inchikey": "SJRJJKPEHAURKC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6190089,water": { + "dg": { + "magnitude": -2.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,1,2,2-tetrachloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(Cl)Cl)(Cl)Cl", + "solute_inchikey": "QPFMBZIOSGYJDE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9414831,water": { + "dg": { + "magnitude": -2.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc2c1cccc2", + "solute_inchikey": "QPUYECUOLPXSFR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6102880,water": { + "dg": { + "magnitude": -2.87, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "diphenyl ether", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)Oc2ccccc2", + "solute_inchikey": "USIUVYZYUHIAEV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4218209,water": { + "dg": { + "magnitude": -7.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methoxyaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccc(cc1)N", + "solute_inchikey": "BHAAPTBBJKJZER-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4587267,water": { + "dg": { + "magnitude": -23.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.32, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O", + "solute_inchikey": "FBPFZTCFMRRESA-KVTDHHQDNA-N", + "solute_inchi": "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6497672,water": { + "dg": { + "magnitude": -4.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "but-2-enal", + "notes": [ + "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.\n" + ], + "solute_smiles": "C/C=C/C=O", + "solute_inchikey": "MLUCVPSAIODCQM-NSCUHMNNNA-N", + "solute_inchi": "InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4506634,water": { + "dg": { + "magnitude": -0.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-bromo-2-chloro-1,1,1-trifluoro-ethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "[C@@H](C(F)(F)F)(Cl)Br", + "solute_inchikey": "BCQZXOMGPXTTIC-SFOWXEAENA-N", + "solute_inchi": "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1592519,water": { + "dg": { + "magnitude": -2.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl hexanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC(=O)OCC", + "solute_inchikey": "SHZIWNPUGXLXDT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2457863,water": { + "dg": { + "magnitude": -7.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methoxyphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1cccc(c1)O", + "solute_inchikey": "ASHGTJPOSUFTGB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4465023,water": { + "dg": { + "magnitude": -1.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "(Z)-1,2-dichloroethylene", + "notes": [ + "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.\n" + ], + "solute_smiles": "C(=C\\Cl)\\Cl", + "solute_inchikey": "KFUSEUYYWQURPO-UPHRSURJNA-N", + "solute_inchi": "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6619554,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl pentanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(=O)OCC", + "solute_inchikey": "ICMAFTSLXCXHRK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_994483,water": { + "dg": { + "magnitude": -0.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "bromoethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCBr", + "solute_inchikey": "RDHPKYGYEGBMSE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H5Br/c1-2-3/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1857976,water": { + "dg": { + "magnitude": -1.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dichloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(CCl)Cl", + "solute_inchikey": "WSLDOOZREJYCGB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4338603,water": { + "dg": { + "magnitude": -15.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "6-chlorouracil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(=O)[nH]c(=O)[nH]c1Cl", + "solute_inchikey": "PKUFNWPSFCOSLU-ZDKSUBDRNA-N", + "solute_inchi": "InChI=1/C4H3ClN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)/f/h6-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8449031,water": { + "dg": { + "magnitude": -3.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N,N-diethylethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCN(CC)CC", + "solute_inchikey": "ZMANZCXQSJIPKH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1352110,water": { + "dg": { + "magnitude": -3.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "pebulate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCN(CC)C(=O)SCCC", + "solute_inchikey": "SGEJQUSYQTVSIU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4149784,water": { + "dg": { + "magnitude": -3.67, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "2,7-dichlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl", + "solute_inchikey": "NBFMTHWVRBOVPE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1019269,water": { + "dg": { + "magnitude": -4.72, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCO", + "solute_inchikey": "LRHPLDYGYMQRHN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7608435,water": { + "dg": { + "magnitude": -2.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl octanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCC(=O)OC", + "solute_inchikey": "JGHZJRVDZXSNKQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3151666,water": { + "dg": { + "magnitude": -3.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "decan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCCCO", + "solute_inchikey": "MWKFXSUHUHTGQN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_282648,water": { + "dg": { + "magnitude": -2.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "naphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2ccccc2c1", + "solute_inchikey": "UFWIBTONFRDIAS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7794077,water": { + "dg": { + "magnitude": -15.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "5-trifluoromethyluracil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F", + "solute_inchikey": "LMNPKIOZMGYQIU-XMBMESGPNA-N", + "solute_inchi": "InChI=1/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)/f/h9-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2245668,water": { + "dg": { + "magnitude": -4.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpropan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CO", + "solute_inchikey": "ZXEKIIBDNHEJCQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3867265,water": { + "dg": { + "magnitude": -3.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "acetone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)C", + "solute_inchikey": "CSCPPACGZOOCGX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6O/c1-3(2)4/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7378987,water": { + "dg": { + "magnitude": -12.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "caffeine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cn1cnc2c1c(=O)n(c(=O)n2C)C", + "solute_inchikey": "RYYVLZVUVIJVGH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6456034,water": { + "dg": { + "magnitude": -1.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isobutyl 2-methylpropanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)COC(=O)C(C)C", + "solute_inchikey": "RXGUIWHIADMCFC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5220185,water": { + "dg": { + "magnitude": -5.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-ethylpyrazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1cnccn1", + "solute_inchikey": "KVFIJIWMDBAGDP-UHFFFAOYNA-N", + "solute_inchi": 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"unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "N-(3,4-dichlorophenyl)propanimidic acid", + "notes": [ + "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." + ], + "solute_smiles": "CCC(=O)Nc1ccc(c(c1)Cl)Cl", + "solute_inchikey": "LFULEKSKNZEWOE-XWKXFZRBNA-N", + "solute_inchi": "InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3006808,water": { + "dg": { + "magnitude": -4.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/F19736901577", + "solute_iupac": "2,2,2-trifluoroethanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(F)(F)F)O", + "solute_inchikey": "RHQDFWAXVIIEBN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4678740,water": { + "dg": { + "magnitude": 1.07, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "m-bis(trifluoromethyl)benzene", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1cc(cc(c1)C(F)(F)F)C(F)(F)F", + "solute_inchikey": "SJBBXFLOLUTGCW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2913224,water": { + "dg": { + "magnitude": -9.94, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.18, + "unit": 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uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccc1C=O", + "solute_inchikey": "BTFQKIATRPGRBS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2043882,water": { + "dg": { + "magnitude": -3.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-cyclohexylethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)C1CCCCC1", + "solute_inchikey": "RIFKADJTWUGDOV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3", + 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"pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", + "solute_inchikey": "WCYYQNSQJHPVMG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2178600,water": { + "dg": { + "magnitude": -0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + 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"solute_inchikey": "NRGGMCIBEHEAIL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_550662,water": { + "dg": { + "magnitude": -4.42, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ja00802a021", + "solute_iupac": "1,1,1-trimethoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(OC)(OC)OC", + "solute_inchikey": "HDPNBNXLBDFELL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + 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"pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentyl propanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCOC(=O)CC", + "solute_inchikey": "TWSRVQVEYJNFKQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2782339,water": { + "dg": { + "magnitude": -9.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "phthalimide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)NC2=O", + "solute_inchikey": "XKJCHHZQLQNZHY-BGGKNDAXNA-N", + "solute_inchi": "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7176290,water": { + "dg": { + "magnitude": -9.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-nitrophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)O)[N+](=O)[O-]", + "solute_inchikey": "RTZZCYNQPHTPPL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2023925,water": { + "dg": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "[C@@H](C(F)(F)F)(OC(F)F)Cl", + "solute_inchikey": "PIWKPBJCKXDKJR-SFOWXEAENA-N", + "solute_inchi": "InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9100956,water": { + "dg": { + "magnitude": 1.7, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methylcyclohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1CCCCC1", + "solute_inchikey": "UAEPNZWRGJTJPN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6911232,water": { + "dg": { + "magnitude": -2.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC", + "solute_inchikey": "XOBKSJJDNFUZPF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3738859,water": { + "dg": { + "magnitude": -0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "1-bromo-pentane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCCCCBr", + "solute_inchikey": "YZWKKMVJZFACSU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_186894,water": { + "dg": { + "magnitude": -1.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "propanethiol", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCCS", + "solute_inchikey": "SUVIGLJNEAMWEG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7532833,water": { + "dg": { + "magnitude": -3.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp0264477", + "solute_iupac": "acetonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC#N", + "solute_inchikey": "WEVYAHXRMPXWCK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H3N/c1-2-3/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9571888,water": { + "dg": { + "magnitude": -4.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.26, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "endosulfan alpha", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "RDYMFSUJUZBWLH-AZVNHNRSNA-N", + "solute_inchi": "InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19?", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5520946,water": { + "dg": { + "magnitude": -2.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "benzenethiol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)S", + "solute_inchikey": "RMVRSNDYEFQCLF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2881590,water": { + "dg": { + "magnitude": -1.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "isobutyl nitrate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CO[N+](=O)[O-]", + "solute_inchikey": "LNNXFUZKZLXPOF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3265457,water": { + "dg": { + "magnitude": -7.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.77, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-chlorosyringaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1cc(c(c(c1O)OC)Cl)C=O", + "solute_inchikey": "GRIHRCLOUQZXPD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H9ClO4/c1-13-6-3-5(4-11)7(10)9(14-2)8(6)12/h3-4,12H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9913368,water": { + "dg": { + "magnitude": -0.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "(E)-1,2-dichloroethylene", + "notes": [ + "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.\n" + ], + "solute_smiles": "C(=C/Cl)\\Cl", + "solute_inchikey": "KFUSEUYYWQURPO-OWOJBTEDNA-N", + "solute_inchi": "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1563176,water": { + "dg": { + "magnitude": -0.99, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butane-1-thiol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCS", + "solute_inchikey": "WQAQPCDUOCURKW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4287564,water": { + "dg": { + "magnitude": -4.63, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccn1", + "solute_inchikey": "BSKHPKMHTQYZBB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2402487,water": { + "dg": { + "magnitude": -6.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v91-2", + "solute_iupac": "diethyl propanedioate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(=O)CC(=O)OCC", + "solute_inchikey": "IYXGSMUGOJNHAZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8809274,water": { + "dg": { + "magnitude": -0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29940001777", + "solute_iupac": "trifluoromethylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)C(F)(F)F", + "solute_inchikey": "GETTZEONDQJALK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_820789,water": { + "dg": { + "magnitude": -6.35, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butyric acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)O", + "solute_inchikey": "FERIUCNNQQJTOY-JSWHHWTPNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9794857,water": { + "dg": { + "magnitude": -2.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v91-2", + "solute_iupac": "2-methoxy-2-methyl-propane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)OC", + "solute_inchikey": "BZLVMXJERCGZMT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_627267,water": { + "dg": { + "magnitude": -0.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromo-2-methyl-propane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CBr", + "solute_inchikey": "HLVFKOKELQSXIQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5935995,water": { + "dg": { + "magnitude": 2.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,2-dimethylbutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(C)(C)C", + "solute_inchikey": "HNRMPXKDFBEGFZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8823527,water": { + "dg": { + "magnitude": -3.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl", + "solute_inchikey": "PIVBPZFQXKMHBD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7758918,water": { + "dg": { + "magnitude": -6.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propionic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(=O)O", + "solute_inchikey": "XBDQKXXYIPTUBI-JLSKMEETNA-N", + "solute_inchi": "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8208692,water": { + "dg": { + "magnitude": -4.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl", + "solute_inchikey": "BQFCCUSDZLKBJG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8785107,water": { + "dg": { + "magnitude": -2.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,5-dimethyltetrahydrofuran", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@H]1CC[C@@H](O1)C", + "solute_inchikey": "OXMIDRBAFOEOQT-WDSKDSINNA-N", + "solute_inchi": "InChI=1/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2659552,water": { + "dg": { + "magnitude": -9.76, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "N,N-4-trimethylbenzamide", + "notes": [ + "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.\n" + ], + "solute_smiles": "Cc1ccc(cc1)C(=O)N(C)C", + "solute_inchikey": "ULKWBVNMJZUEBD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3053621,water": { + "dg": { + "magnitude": -0.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "benzene", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "c1ccccc1", + "solute_inchikey": "UHOVQNZJYSORNB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9055303,water": { + "dg": { + "magnitude": 2.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "methane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "C", + "solute_inchikey": "VNWKTOKETHGBQD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH4/h1H4", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3187514,water": { + "dg": { + "magnitude": -5.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccc1N", + "solute_inchikey": "RNVCVTLRINQCPJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6175884,water": { + "dg": { + "magnitude": -4.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methylbenzaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1)C=O", + "solute_inchikey": "FXLOVSHXALFLKQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2925352,water": { + "dg": { + "magnitude": -6.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "p-cresol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1)O", + "solute_inchikey": "IWDCLRJOBJJRNH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5371840,water": { + "dg": { + "magnitude": -3.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "2-chlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3ccc(cc3O2)Cl", + "solute_inchikey": "GIUGGRUEPHPVNR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4762983,water": { + "dg": { + "magnitude": 1.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hept-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC=C", + "solute_inchikey": "ZGEGCLOFRBLKSE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2390199,water": { + "dg": { + "magnitude": -2.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptan-4-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)CCC", + "solute_inchikey": "HCFAJYNVAYBARA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1760914,water": { + "dg": { + "magnitude": -1.14, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-chloro-2-methyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccc1Cl", + "solute_inchikey": "IBSQPLPBRSHTTG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4043951,water": { + "dg": { + "magnitude": 1.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pent-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC=C", + "solute_inchikey": "YWAKXRMUMFPDSH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1396156,water": { + "dg": { + "magnitude": -5.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "pentachloronitrobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O", + "solute_inchikey": "LKPLKUMXSAEKID-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1903702,water": { + "dg": { + "magnitude": -4.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butan-2-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@H](C)O", + "solute_inchikey": "BTANRVKWQNVYAZ-BYPYZUCNNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5747188,water": { + "dg": { + "magnitude": -3.58, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methyl-2-nitro-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccc1[N+](=O)[O-]", + "solute_inchikey": "PLAZTCDQAHEYBI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7393673,water": { + "dg": { + "magnitude": -5.33, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v92-210", + "solute_iupac": "methyl 4-methoxybenzoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccc(cc1)C(=O)OC", + "solute_inchikey": "DDIZAANNODHTRB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_929676,water": { + "dg": { + "magnitude": 0.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCBr", + "solute_inchikey": "MNDIARAMWBIKFW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9883303,water": { + "dg": { + "magnitude": 2.71, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylhexane", + "notes": [ + "Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n" + ], + "solute_smiles": "CCC[C@H](C)CC", + "solute_inchikey": "VLJXXKKOSFGPHI-SSDOTTSWNA-N", + "solute_inchi": "InChI=1/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9185328,water": { + "dg": { + "magnitude": -4.39, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCN", + "solute_inchikey": "WGYKZJWCGVVSQN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3761215,water": { + "dg": { + "magnitude": -0.19, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,1-trichloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(Cl)(Cl)Cl", + "solute_inchikey": "UOCLXMDMGBRAIB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2484519,water": { + "dg": { + "magnitude": -1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "benzyl chloride", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1ccc(cc1)CCl", + "solute_inchikey": "KCXMKQUNVWSEMD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3047364,water": { + "dg": { + "magnitude": -7.65, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine", + "notes": [ + "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." + ], + "solute_smiles": "CCNc1nc(nc(n1)SC)NC(C)C", + "solute_inchikey": "RQVYBGPQFYCBGX-PZWAIHAUNA-N", + "solute_inchi": "InChI=1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9139060,water": { + "dg": { + "magnitude": 2.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dimethylcyclohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1CCC(CC1)C", + "solute_inchikey": "QRMPKOFEUHIBNM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8614858,water": { + "dg": { + "magnitude": 2.67, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCC", + "solute_inchikey": "IMNFDUFMRHMDMM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8765203,water": { + "dg": { + "magnitude": 0.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isoprene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=C)C=C", + "solute_inchikey": "RRHGJUQNOFWUDK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5708811,water": { + "dg": { + "magnitude": -9.86, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "dicamba", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1c(ccc(c1C(=O)O)Cl)Cl", + "solute_inchikey": "IWEDIXLBFLAXBO-WXRBYKJCNA-N", + "solute_inchi": "InChI=1/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/f/h11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8885088,water": { + "dg": { + "magnitude": 0.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclopentene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CC=CC1", + "solute_inchikey": "LPIQUOYDBNQMRZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8798016,water": { + "dg": { + "magnitude": -7.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyridine-4-carbaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cnccc1C=O", + "solute_inchikey": "BGUWFUQJCDRPTL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6081058,water": { + "dg": { + "magnitude": -3.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "oct-2-enal", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCCCC/C=C/C=O", + "solute_inchikey": "LVBXEMGDVWVTGY-VOTSOKGWNA-N", + "solute_inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2518989,water": { + "dg": { + "magnitude": -5.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "dialifor", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O", + "solute_inchikey": "MUMQYXACQUZOFP-LBPRGKRZNA-N", + "solute_inchi": "InChI=1/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1527293,water": { + "dg": { + "magnitude": -8.42, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "flurbiprofen", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O", + "solute_inchikey": "SYTBZMRGLBWNTM-CVHMOXCMNA-N", + "solute_inchi": "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1/f/h17H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5977084,water": { + "dg": { + "magnitude": -4.77, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccnc1", + "solute_inchikey": "ITQTTZVARXURQS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1636752,water": { + "dg": { + "magnitude": -5.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CO", + "solute_inchikey": "OKKJLVBELUTLKV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH4O/c1-2/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6060301,water": { + "dg": { + "magnitude": -3.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCN", + "solute_inchikey": "BMVXCPBXGZKUPN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3378420,water": { + "dg": { + "magnitude": -3.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nonan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCCO", + "solute_inchikey": "ZWRUINPWMLAQRD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7066554,water": { + "dg": { + "magnitude": -7.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-chlorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1O)Cl", + "solute_inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9257453,water": { + "dg": { + "magnitude": -7.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "3,4-dichlorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(cc1O)Cl)Cl", + "solute_inchikey": "WDNBURPWRNALGP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_588781,water": { + "dg": { + "magnitude": -0.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCc1ccccc1", + "solute_inchikey": "LTEQMZWBSYACLV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9740891,water": { + "dg": { + "magnitude": -4.71, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "dichlobenil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1)Cl)C#N)Cl", + "solute_inchikey": "YOYAIZYFCNQIRF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1571523,water": { + "dg": { + "magnitude": -6.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1C)O", + "solute_inchikey": "QWBBPBRQALCEIZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7977115,water": { + "dg": { + "magnitude": -4.06, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexan-3-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCC[C@H](CC)O", + "solute_inchikey": "ZOCHHNOQQHDWHG-LURJTMIENA-N", + "solute_inchi": "InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6250025,water": { + "dg": { + "magnitude": 0.08, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-iodohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCI", + "solute_inchikey": "ANOOTOPTCJRUPK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2771569,water": { + "dg": { + "magnitude": -7.77, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylpiperazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN1CCNCC1", + "solute_inchikey": "PVOAHINGSUIXLS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4219614,water": { + "dg": { + "magnitude": -1.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,3,4-tetrachlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1Cl)Cl)Cl)Cl", + "solute_inchikey": "GBDZXPJXOMHESU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3999471,water": { + "dg": { + "magnitude": -0.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1-dichloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(Cl)Cl", + "solute_inchikey": "SCYULBFZEHDVBN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3843583,water": { + "dg": { + "magnitude": -7.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "naphthalen-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)cccc2N", + "solute_inchikey": "RUFPHBVGCFYCNW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5063386,water": { + "dg": { + "magnitude": -4.58, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-nitrophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)[N+](=O)[O-])O", + "solute_inchikey": "IQUPABOKLQSFBK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6804509,water": { + "dg": { + "magnitude": -1.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,4,5-tetrachlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(c(cc(c1Cl)Cl)Cl)Cl", + "solute_inchikey": "JHBKHLUZVFWLAG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_194273,water": { + "dg": { + "magnitude": -9.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "bromacil", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br", + "solute_inchikey": "CTSLUCNDVMMDHG-YKJHHVRMNA-N", + "solute_inchi": "InChI=1/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/t5-/m0/s1/f/h11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3515580,water": { + "dg": { + "magnitude": -5.94, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-methoxyphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccccc1O", + "solute_inchikey": "LHGVFZTZFXWLCP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5665561,water": { + "dg": { + "magnitude": -2.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,3-dimethylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc(c2ccccc2c1)C", + "solute_inchikey": "QHJMFSMPSZREIF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6861308,water": { + "dg": { + "magnitude": -9.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "fenuron", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C(=O)Nc1ccccc1", + "solute_inchikey": "XXOYNJXVWVNOOJ-KZFATGLANA-N", + "solute_inchi": "InChI=1/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)/f/h10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6195751,water": { + "dg": { + "magnitude": -8.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.76, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2,6-dichlorosyringaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1c(c(c(c(c1Cl)C=O)Cl)OC)O", + "solute_inchikey": "CTFRWEPMHUGVMM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H8Cl2O4/c1-14-8-5(10)4(3-12)6(11)9(15-2)7(8)13/h3,13H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2123854,water": { + "dg": { + "magnitude": -10.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-hydroxybenzonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1C#N)O", + "solute_inchikey": "CVNOWLNNPYYEOH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2850833,water": { + "dg": { + "magnitude": -4.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-hydroxybenzaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)C=O)O", + "solute_inchikey": "SMQUZDBALVYZAC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7010316,water": { + "dg": { + "magnitude": -5.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclohexanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC(CC1)O", + "solute_inchikey": "HPXRVTGHNJAIIH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8118832,water": { + "dg": { + "magnitude": -5.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "prop-2-en-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=CCO", + "solute_inchikey": "XXROGKLTLUQVRX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4780078,water": { + "dg": { + "magnitude": -6.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,4-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(c(c1)C)O", + "solute_inchikey": "KUFFULVDNCHOFZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7542832,water": { + "dg": { + "magnitude": -1.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-propoxypropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOCCC", + "solute_inchikey": "POLCUAVZOMRGSN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": 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"notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCI", + "solute_inchikey": "BLXSFCHWMBESKV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2636578,water": { + "dg": { + "magnitude": -4.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.39, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "3-nitrooxypropyl nitrate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "IUPAC name and SMILES standardized in v0.2 to match PubChem.\n" + ], + "solute_smiles": "C(CO[N+](=O)[O-])CO[N+](=O)[O-]", + "solute_inchikey": "KOSAMXZBGUIISK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6N2O6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5747981,water": { + "dg": { + "magnitude": -5.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "1,1,1,2-tetramethoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COCC(OC)(OC)OC", + "solute_inchikey": "VPZFYLQMPOIPKH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O4/c1-7-5-6(8-2,9-3)10-4/h5H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + 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":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "terbutryn", + "notes": [ + "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." + ], + "solute_smiles": "CCNc1nc(nc(n1)SC)NC(C)(C)C", + "solute_inchikey": "IROINLKCQGIITA-KNVRETAMNA-N", + "solute_inchi": "InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2310185,water": { + "dg": { + "magnitude": -5.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + 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"KWOLFJPFCHCOCG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4584540,water": { + "dg": { + "magnitude": -4.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,6-dimethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(n1)C", + "solute_inchikey": "OISVCGZHLKNMSJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2295058,water": 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":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v92-210", + "solute_iupac": "4-methoxy-N,N-dimethyl-benzamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C(=O)c1ccc(cc1)OC", + "solute_inchikey": "OCGXPFSUJVHRHA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H13NO2/c1-11(2)10(12)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1899443,water": { + "dg": { + "magnitude": 1.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpent-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=C)C", + "solute_inchikey": "WWUVJRULCWHUSA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7150646,water": { + "dg": { + "magnitude": -2.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dibromobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1Br)Br", + "solute_inchikey": "SWJPEBQEEAHIGZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8191186,water": { + "dg": { + "magnitude": 0.06, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloro-1,1,1-trifluoro-ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(F)(F)F)Cl", + "solute_inchikey": "CYXIKYKBLDZZNW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H2ClF3/c3-1-2(4,5)6/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4603202,water": { + "dg": { + "magnitude": -4.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "1-chloro-2-(2-chloroethoxy)ethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "C(CCl)OCCCl", + "solute_inchikey": "ZNSMNVMLTJELDZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3398536,water": { + "dg": { + "magnitude": -1.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "iodobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)I", + "solute_inchikey": "SNHMUERNLJLMHN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9015240,water": { + "dg": { + "magnitude": 0.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromooctane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCBr", + "solute_inchikey": "VMKOFRJSULQZRM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7732703,water": { + "dg": { + "magnitude": 1.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "bromo-trifluoro-methane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(F)(F)(F)Br", + "solute_inchikey": "RJCQBQGAPKAMLL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CBrF3/c2-1(3,4)5", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1659169,water": { + "dg": { + "magnitude": -7.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "morpholine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1COCCN1", + "solute_inchikey": "YNAVUWVOSKDBBP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3525176,water": { + "dg": { + "magnitude": -0.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCc1ccccc1", + "solute_inchikey": "PWATWSYOIIXYMA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6359156,water": { + "dg": { + "magnitude": -2.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,4-dichloro-2-phenyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)c2cc(ccc2Cl)Cl", + "solute_inchikey": "KKQWHYGECTYFIA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8739734,water": { + "dg": { + "magnitude": -3.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylbutan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)C(=O)C", + "solute_inchikey": "SYBYTAAJFKOIEJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_397645,water": { + "dg": { + "magnitude": -3.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl benzoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(=O)c1ccccc1", + "solute_inchikey": "MTZQAGJQAFMTAQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3573480,water": { + "dg": { + "magnitude": -3.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "heptan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC(=O)C", + "solute_inchikey": "CATSNJVOTSVZJV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2996632,water": { + "dg": { + "magnitude": -1.08, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloroform", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(Cl)(Cl)Cl", + "solute_inchikey": "HEDRZPFGACZZDS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CHCl3/c2-1(3)4/h1H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4561957,water": { + "dg": { + "magnitude": 2.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3-dimethylbutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)C(C)C", + "solute_inchikey": "ZFFMLCVRJBZUDZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1235151,water": { + "dg": { + "magnitude": -2.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-nitropentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC[N+](=O)[O-]", + "solute_inchikey": "BVALZCVRLDMXOQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8764620,water": { + "dg": { + "magnitude": -6.75, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyridine-3-carbonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cnc1)C#N", + "solute_inchikey": "GZPHSAQLYPIAIN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7039935,water": { + "dg": { + "magnitude": -7.67, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "naphthalen-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)cccc2O", + "solute_inchikey": "KJCVRFUGPWSIIH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4479135,water": { + "dg": { + "magnitude": -2.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1,1-diphenylethene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=C(c1ccccc1)c2ccccc2", + "solute_inchikey": "ZMYIIHDQURVDRB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4924862,water": { + "dg": { + "magnitude": -2.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopentyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CCOC=O", + "solute_inchikey": "XKYICAQFSCFURC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2661134,water": { + "dg": { + "magnitude": -9.65, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-hydroxybenzonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)O)C#N", + "solute_inchikey": "SGHBRHKBCLLVCI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6235784,water": { + "dg": { + "magnitude": 0.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chlorobutane", + "notes": [ + "Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n" + ], + "solute_smiles": "CC[C@H](C)Cl", + "solute_inchikey": "BSPCSKHALVHRSR-BYPYZUCNNA-N", + "solute_inchi": "InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5499659,water": { + "dg": { + "magnitude": -8.41, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylimidazole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cn1ccnc1", + "solute_inchikey": "MCTWTZJPVLRJOU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1502181,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nonan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCC(=O)C", + "solute_inchikey": "VKCYHJWLYTUGCC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6055410,water": { + "dg": { + "magnitude": -9.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "diflunisal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O", + "solute_inchikey": "HUPFGZXOMWLGNK-HCKMINDGNA-N", + "solute_inchi": "InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9626434,water": { + "dg": { + "magnitude": -6.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-ethoxyethanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOCCO", + "solute_inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9434451,water": { + "dg": { + "magnitude": -0.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-bromopropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)Br", + "solute_inchikey": "NAMYKGVDVNBCFQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7Br/c1-3(2)4/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8320545,water": { + "dg": { + "magnitude": -3.71, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-nitroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC[N+](=O)[O-]", + "solute_inchikey": "MCSAJNNLRCFZED-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6739648,water": { + "dg": { + "magnitude": -5.06, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dioxane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1COCCO1", + "solute_inchikey": "RYHBNJHYFVUHQT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2451097,water": { + "dg": { + "magnitude": -4.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29940001777", + "solute_iupac": "benzonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)C#N", + "solute_inchikey": "JFDZBHWFFUWGJE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_637522,water": { + "dg": { + "magnitude": -3.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "anthracene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2cc3ccccc3cc2c1", + "solute_inchikey": "MWPLVEDNUUSJAV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_766666,water": { + "dg": { + "magnitude": -0.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,2-trichloroethylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(=C(Cl)Cl)Cl", + "solute_inchikey": "XSTXAVWGXDQKEL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2HCl3/c3-1-2(4)5/h1H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4983965,water": { + "dg": { + "magnitude": -1.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethylsulfanylethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCSCC", + "solute_inchikey": "LJSQFQKUNVCTIA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9653690,water": { + "dg": { + "magnitude": -4.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1=CC[C@H](C[C@@H]1O)C(=C)C", + "solute_inchikey": "BAVONGHXFVOKBV-ZJUUUORDNA-N", + "solute_inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8685905,water": { + "dg": { + "magnitude": 0.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-bromo-1,1,1,2-tetrafluoro-ethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "[C@@H](C(F)(F)F)(F)Br", + "solute_inchikey": "RZXZIZDRFQFCTA-SFOWXEAENA-N", + "solute_inchi": "InChI=1/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4553008,water": { + "dg": { + "magnitude": -1.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dichlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1Cl)Cl", + "solute_inchikey": "OCJBOOLMMGQPQU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5510474,water": { + "dg": { + "magnitude": -3.81, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.14, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4-tetrachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", + "solute_inchikey": "DJHHDLMTUOLVHY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8691603,water": { + "dg": { + "magnitude": -5.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "m-cresol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1)O", + "solute_inchikey": "RLSSMJSEOOYNOY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5056289,water": { + "dg": { + "magnitude": -3.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methyltetrahydrofuran", + "notes": [ + "Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n" + ], + "solute_smiles": "C[C@H]1CCCO1", + "solute_inchikey": "JWUJQDFVADABEY-YFKPBYRVNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5006685,water": { + "dg": { + "magnitude": -4.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC(=C)[C@H]1CCC(=CC1)C=O", + "solute_inchikey": "RUMOYJJNUMEFDD-SNVBAGLBNA-N", + "solute_inchi": "InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1363784,water": { + "dg": { + "magnitude": -4.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,5-dimethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc(cnc1)C", + "solute_inchikey": "HWWYDZCSSYKIAD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2328633,water": { + "dg": { + "magnitude": 2.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentylcyclopentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC1CCCC1", + "solute_inchikey": "HPQURZRDYMUHJI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H20/c1-2-3-4-7-10-8-5-6-9-10/h10H,2-9H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3060426,water": { + "dg": { + "magnitude": 2.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,2,5-trimethylhexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CCC(C)(C)C", + "solute_inchikey": "HHOSMYBYIHNXNO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5052949,water": { + "dg": { + "magnitude": -1.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-propylsulfanylpropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCSCCC", + "solute_inchikey": "ZERULLAPCVRMCO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6430250,water": { + "dg": { + "magnitude": -0.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCc1ccccc1", + "solute_inchikey": "ODLMAHJVESYWTB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4936555,water": { + "dg": { + "magnitude": -6.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-(2,3-dimethylphenyl)aminobenzoic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1C)Nc2ccccc2C(=O)O", + "solute_inchikey": "HYYBABOKPJLUIN-HCKMINDGNA-N", + "solute_inchi": "InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4883284,water": { + "dg": { + "magnitude": -5.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "aniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)N", + "solute_inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1905088,water": { + "dg": { + "magnitude": -2.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "benzyl bromide", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1ccc(cc1)CBr", + "solute_inchikey": "AGEZXYOZHKGVCM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5076071,water": { + "dg": { + "magnitude": -5.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine", + "notes": [ + "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." + ], + "solute_smiles": "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", + "solute_inchikey": "OFDYMSKSGFSLLM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_197466,water": { + "dg": { + "magnitude": -4.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-cyclopropylethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)C1CC1", + "solute_inchikey": "HVCFCNAITDHQFX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5110043,water": { + "dg": { + "magnitude": -2.63, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,6-dimethylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc2cc(ccc2c1)C", + "solute_inchikey": "YGYNBBAUIYTWBF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1733799,water": { + "dg": { + "magnitude": -5.85, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/J29710000533 and 10.1007/BF00646936", + "solute_iupac": "4-bromophenol", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1cc(ccc1O)Br", + "solute_inchikey": "GZFGOTFRPZRKDS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9112978,water": { + "dg": { + "magnitude": 1.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pent-2-ene", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC/C=C\\C", + "solute_inchikey": "QMMOXUPEWRXHJS-HYXAFXHYNA-N", + "solute_inchi": "InChI=1/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5627459,water": { + "dg": { + "magnitude": -2.86, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpropanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)C=O", + "solute_inchikey": "AMIMRNSIRUDHCM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4683624,water": { + "dg": { + "magnitude": -5.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274", + "solute_iupac": "4-propylphenol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCCc1ccc(cc1)O", + "solute_inchikey": "KLSLBUSXWBJMEC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8337977,water": { + "dg": { + "magnitude": -3.05, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methylpentan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CC(=O)C", + "solute_inchikey": "NTIZESTWPVYFNL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7463799,water": { + "dg": { + "magnitude": -6.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-phenylpropan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)CCCO", + "solute_inchikey": "VAJVDSVGBWFCLW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8057732,water": { + "dg": { + "magnitude": -6.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-chlorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)Cl)O", + "solute_inchikey": "HORNXRXVQWOLPJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8011706,water": { + "dg": { + "magnitude": -7.81, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N,N-dimethylformamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C=O", + "solute_inchikey": "ZMXDDKWLCZADIW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9007496,water": { + "dg": { + "magnitude": -9.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "naphthalen-1-yl N-methylcarbamate", + "notes": [ + "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." + ], + "solute_smiles": "CNC(=O)Oc1cccc2c1cccc2", + "solute_inchikey": "CVXBEEMKQHEXEN-NDKGDYFDNA-N", + "solute_inchi": "InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1075836,water": { + "dg": { + "magnitude": -2.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl propanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(=O)OC", + "solute_inchikey": "RJUFJBKOKNCXHH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8492526,water": { + "dg": { + "magnitude": -3.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC=O", + "solute_inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6571751,water": { + "dg": { + "magnitude": 0.67, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylcyclohexene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1=CCCCC1", + "solute_inchikey": "CTMHWPIWNRWQEG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4630641,water": { + "dg": { + "magnitude": -4.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dimethoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COCCOC", + "solute_inchikey": "XTHFKEDIFFGKHM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2487143,water": { + "dg": { + "magnitude": -3.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(=O)C", + "solute_inchikey": "QQZOPKMRPOGIEB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3425174,water": { + "dg": { + "magnitude": -0.77, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloro-fluoro-methane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(F)Cl", + "solute_inchikey": "XWCDCDSDNJVCLO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH2ClF/c2-1-3/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3040612,water": { + "dg": { + "magnitude": -0.85, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-ethyl-2-methylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1ccccc1C", + "solute_inchikey": "HYFLWBNQFMXCPA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3682850,water": { + "dg": { + "magnitude": -4.91, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclohexanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC(=O)CC1", + "solute_inchikey": "JHIVVAPYMSGYDF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3144334,water": { + "dg": { + "magnitude": -5.91, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,5-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(c(c1)O)C", + "solute_inchikey": "NKTOLZVEWDHZMU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_778352,water": { + "dg": { + "magnitude": 1.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp0264477", + "solute_iupac": "2-methylbut-2-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC=C(C)C", + "solute_inchikey": "BKOOMYPCSUNDGP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1800170,water": { + "dg": { + "magnitude": -1.14, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethanethiol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCS", + "solute_inchikey": "DNJIEGIFACGWOD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1929982,water": { + "dg": { + "magnitude": -0.7, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hydrogen sulfide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "S", + "solute_inchikey": "RWSOTUBLDIXVET-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/H2S/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9407874,water": { + "dg": { + "magnitude": -2.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "octan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCC(=O)C", + "solute_inchikey": "ZPVFWPFBNIEHGJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2972345,water": { + "dg": { + "magnitude": -3.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "9,10-dihydroanthracene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Cc3ccccc3C2", + "solute_inchikey": "WPDAVTSOEQEGMS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3034976,water": { + "dg": { + "magnitude": -6.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "acetic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)O", + "solute_inchikey": "QTBSBXVTEAMEQO-TULZNQERNA-N", + "solute_inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5571660,water": { + "dg": { + "magnitude": -5.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,6-dimethylaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1N)C", + "solute_inchikey": "UFFBMTHBGFGIHF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1792062,water": { + "dg": { + "magnitude": -2.33, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dibromoethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(CBr)Br", + "solute_inchikey": "PAAZPARNPHGIKF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4Br2/c3-1-2-4/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1967551,water": { + "dg": { + "magnitude": -3.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "acetaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC=O", + "solute_inchikey": "IKHGUXGNUITLKF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4O/c1-2-3/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3969312,water": { + "dg": { + "magnitude": -4.02, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "benzaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)C=O", + "solute_inchikey": "HUMNYLRZRPPJDN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7099614,water": { + "dg": { + "magnitude": -0.57, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-chloroprop-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=CCCl", + "solute_inchikey": "OSDWBNJEKMUWAV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3746675,water": { + "dg": { + "magnitude": -1.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopropenylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=C)c1ccccc1", + "solute_inchikey": "XYLMUPLGERFSHI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6474572,water": { + "dg": { + "magnitude": -0.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloroethylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=CCl", + "solute_inchikey": "BZHJMEDXRYGGRV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H3Cl/c1-2-3/h2H,1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2078467,water": { + "dg": { + "magnitude": -7.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "ibuprofen", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O", + "solute_inchikey": "HEFNNWSXXWATRW-RILOQBQWNA-N", + "solute_inchi": "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/f/h14H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9617923,water": { + "dg": { + "magnitude": -2.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "decan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCC(=O)C", + "solute_inchikey": "ZAJNGDIORYACQU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5759258,water": { + "dg": { + "magnitude": -4.57, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCO", + "solute_inchikey": "AMQJEAYHLZJPGS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6239320,water": { + "dg": { + "magnitude": -18.06, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "cyanuric acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1(=O)[nH]c(=O)[nH]c(=O)[nH]1", + "solute_inchikey": "ZFSLODLOARCGLH-BCPQCFKBNA-N", + "solute_inchi": "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1079207,water": { + "dg": { + "magnitude": -0.98, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,3-dichlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)Cl)Cl", + "solute_inchikey": "ZPQOPVIELGIULI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2261979,water": { + "dg": { + "magnitude": -3.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "acenaphthene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc2cccc3c2c(c1)CC3", + "solute_inchikey": "CWRYPZZKDGJXCA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_20524,water": { + "dg": { + "magnitude": -6.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "phenol", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "c1ccc(cc1)O", + "solute_inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5467162,water": { + "dg": { + "magnitude": -5.91, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-tert-butylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)c1ccc(cc1)O", + "solute_inchikey": "QHPQWRBYOIRBIT-UHFFFAOYNA-N", + "solute_inchi": 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-0.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "m-xylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1)C", + "solute_inchikey": "IVSZLXZYQVIEFR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8899867,water": { + "dg": { + "magnitude": -5.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclopentanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC(C1)O", + "solute_inchikey": "XCIXKGXIYUWCLL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4613090,water": { + "dg": { + "magnitude": -7.63, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-benzylimidazole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)Cn2ccnc2", + "solute_inchikey": "KKKDZZRICRFGSD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8789864,water": { + "dg": { + "magnitude": -6.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "3,3,3-trimethoxypropanenitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(CC#N)(OC)OC", + "solute_inchikey": "IPJDXQYLAATRJK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H11NO3/c1-8-6(9-2,10-3)4-5-7/h4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6917738,water": { + "dg": { + "magnitude": -6.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methoxyethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COCCN", + "solute_inchikey": "ASUDFOJKTJLAIK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H9NO/c1-5-3-2-4/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6727159,water": { + "dg": { + "magnitude": -8.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "2-(nitrooxy)ethan-1-ol", + "notes": [ + "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." + ], + "solute_smiles": "C(CO[N+](=O)[O-])O", + "solute_inchikey": "HTKIMWYSDZQQBP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H5NO4/c4-1-2-7-3(5)6/h4H,1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5286200,water": { + "dg": { + "magnitude": -2.32, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,4-dichlorobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(CCCl)CCl", + "solute_inchikey": "KJDRSWPQXHESDQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8Cl2/c5-3-1-2-4-6/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3777264,water": { + "dg": { + "magnitude": -8.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-nitroaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)[N+](=O)[O-])N", + "solute_inchikey": "XJCVRTZCHMZPBD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1735893,water": { + "dg": { + "magnitude": -6.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexanoic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC(=O)O", + "solute_inchikey": "FUZZWVXGSFPDMH-QDQILVOLNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_511661,water": { + "dg": { + "magnitude": 0.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jo00891a006", + "solute_iupac": "butadiene", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "C=CC=C", + "solute_inchikey": "KAKZBPTYRLMSJV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2316618,water": { + "dg": { + "magnitude": -14.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-(2-hydroxyethylamino)-9,10-anthraquinone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO", + "solute_inchikey": "DQIHOZJLTDMMSG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C16H13NO3/c18-9-8-17-13-7-3-6-12-14(13)16(20)11-5-2-1-4-10(11)15(12)19/h1-7,17-18H,8-9H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7326982,water": { + "dg": { + "magnitude": -4.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propan-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)O", + "solute_inchikey": "KFZMGEQAYNKOFK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5310099,water": { + "dg": { + "magnitude": 1.58, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hex-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC=C", + "solute_inchikey": "LIKMAJRDDDTEIG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + 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"unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloro-2-methyl-propane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)Cl", + "solute_inchikey": "NBRKLOOSMBRFMH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2049967,water": { + "dg": { + "magnitude": -1.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "methylsulfanylethane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", + "Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization." + ], + "solute_smiles": "CCSC", + "solute_inchikey": "WXEHBUMAEPOYKP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8S/c1-3-4-2/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5816127,water": { + "dg": { + "magnitude": -6.619999999999999, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/BF00646936 and 10.1136/oem.45.8.561", + "solute_iupac": "2-methoxyethanol", + "notes": [ + "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.\n" + ], + "solute_smiles": "COCCO", + "solute_inchikey": "XNWFRZJHXBZDAG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_299266,water": { + "dg": { + "magnitude": 1.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylprop-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=C)C", + "solute_inchikey": "VQTUBCCKSQIDNK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4759887,water": { + "dg": { + "magnitude": 0.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-iodoheptane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCI", + "solute_inchikey": "LMHCYRULPLGEEZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5852491,water": { + "dg": { + "magnitude": 1.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methylcyclopentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC1CCCC1", + "solute_inchikey": "GDOPTJXRTPNYNR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9534740,water": { + "dg": { + "magnitude": -25.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol", + "notes": [ + "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." + ], + "solute_smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O", + "solute_inchikey": "WQZGKKKJIJFFOK-VFUOTHLCNA-N", + "solute_inchi": "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2689721,water": { + "dg": { + "magnitude": 1.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCCCC1", + "solute_inchikey": "XDTMQSROBMDMFD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1160109,water": { + "dg": { + "magnitude": -3.75, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C", + "solute_inchikey": "AZOCECCLWFDTAP-RKDXNWHRNA-N", + "solute_inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_49274,water": { + "dg": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hept-1-yne", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC#C", + "solute_inchikey": "YVXHZKKCZYLQOP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4039055,water": { + "dg": { + "magnitude": -18.17, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "5-bromouracil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(c(=O)[nH]c(=O)[nH]1)Br", + "solute_inchikey": "LQLQRFGHAALLLE-ZDKSUBDRNA-N", + "solute_inchi": "InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7106722,water": { + "dg": { + "magnitude": 2.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isohexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(C)C", + "solute_inchikey": "AFABGHUZZDYHJO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3201701,water": { + "dg": { + "magnitude": -9.41, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "pirimor", + "notes": [ + "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." + ], + "solute_smiles": "Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C", + "solute_inchikey": "YFGYUFNIOHWBOB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2126135,water": { + "dg": { + "magnitude": -5.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-ethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1ccccc1O", + "solute_inchikey": "IXQGCWUGDFDQMF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6353617,water": { + "dg": { + "magnitude": -8.26, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-(3-pyridyl)ethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)c1cccnc1", + "solute_inchikey": "WEGYGNROSJDEIW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7943327,water": { + "dg": { + "magnitude": -2.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl propanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(=O)OCC", + "solute_inchikey": "FKRCODPIKNYEAC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4687447,water": { + "dg": { + "magnitude": -6.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": 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"FDPIMTJIUBPUKL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9460824,water": { + "dg": { + "magnitude": -4.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization." + ], + "solute_smiles": "CCOP(=S)(OCC)SCSCC", + "solute_inchikey": "BULVZWIRKLYCBC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8789465,water": { + "dg": { + "magnitude": -6.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-iodophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)O)I", + "solute_inchikey": "KQDJTBPASNJQFQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4395315,water": { + "dg": { + "magnitude": -6.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-chloro-3-methyl-phenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc(ccc1Cl)O", + "solute_inchikey": "CFKMVGJGLGKFKI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9121449,water": { + "dg": { + "magnitude": -0.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "but-1-yne", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC#C", + "solute_inchikey": "KDKYADYSIPSCCQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4690963,water": { + "dg": { + "magnitude": -3.54, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-diethoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOCCOCC", + "solute_inchikey": "LZDKZFUFMNSQCJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3318135,water": { + "dg": { + "magnitude": -2.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nonan-5-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(=O)CCCC", + "solute_inchikey": "WSGCRAOTEDLMFQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4364398,water": { + "dg": { + "magnitude": -0.89, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "iodomethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CI", + "solute_inchikey": "INQOMBQAUSQDDS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH3I/c1-2/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8048190,water": { + "dg": { + "magnitude": -9.71, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "acetamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)N", + "solute_inchikey": "DLFVBJFMPXGRIB-ZZOWFUDINA-N", + "solute_inchi": "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1615431,water": { + "dg": { + "magnitude": -0.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-isopropoxypropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)OC(C)C", + "solute_inchikey": "ZAFNJMIOTHYJRJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1781152,water": { + "dg": { + "magnitude": -2.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl 2,2-dimethylpropanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)C(=O)OC", + "solute_inchikey": "CNMFHDIDIMZHKY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7860938,water": { + "dg": { + "magnitude": -3.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-butylbutan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCNCCCC", + "solute_inchikey": "JQVDAXLFBXTEQA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6973347,water": { + "dg": { + "magnitude": -2.94, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(=O)C", + "solute_inchikey": "XEKOWRVHYACXOJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6794076,water": { + "dg": { + "magnitude": -7.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-(4-pyridyl)ethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)c1ccncc1", + "solute_inchikey": "WMQUKDQWMMOHSA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9974966,water": { + "dg": { + "magnitude": -1.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-isopropylsulfanylpropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)SC(C)C", + "solute_inchikey": "XYWDPYKBIRQXQS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3264884,water": { + "dg": { + "magnitude": -7.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "naphthalen-2-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2cc(ccc2c1)N", + "solute_inchikey": "JBIJLHTVPXGSAM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6257907,water": { + "dg": { + "magnitude": -5.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-chloroaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(cc(c1)Cl)N", + "solute_inchikey": "PNPCRKVUWYDDST-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2492140,water": { + "dg": { + "magnitude": -1.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,1,1,2,2-pentachloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", + "solute_inchikey": "BNIXVQGCZULYKV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2HCl5/c3-1(4)2(5,6)7/h1H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4850657,water": { + "dg": { + "magnitude": -4.87, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v98-084", + "solute_iupac": "methanesulfonyl chloride", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CS(=O)(=O)Cl", + "solute_inchikey": "QARBMVPHQWIHKH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH3ClO2S/c1-5(2,3)4/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6522117,water": { + "dg": { + "magnitude": -7.07, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl", + "solute_inchikey": "FSAVDKDHPDSCTO-XYOKQWHBNA-N", + "solute_inchi": "InChI=1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1674094,water": { + "dg": { + "magnitude": 0.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hex-1-yne", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC#C", + "solute_inchikey": "CGHIBGNXEGJPQZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_313406,water": { + "dg": { + "magnitude": -4.85, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCO", + "solute_inchikey": "BDERNNFJNOPAEC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8772587,water": { + "dg": { + "magnitude": -0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-iodobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCI", + "solute_inchikey": "KMGBZBJJOKUPIA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9I/c1-2-3-4-5/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_525934,water": { + "dg": { + "magnitude": -1.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "methanethiol", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CS", + "solute_inchikey": "LSDPWZHWYPCBBB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH4S/c1-2/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3325209,water": { + "dg": { + "magnitude": -4.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "trimethoxymethylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(c1ccccc1)(OC)OC", + "solute_inchikey": "IECKAVQTURBPON-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7326706,water": { + "dg": { + "magnitude": -5.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "chlorpyrifos", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl", + "solute_inchikey": "SBPBAQFWLVIOKP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7869158,water": { + "dg": { + "magnitude": -1.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "[(2S)-butan-2-yl] nitrate", + "notes": [ + "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." + ], + "solute_smiles": "CC[C@H](C)O[N+](=O)[O-]", + "solute_inchikey": "DYONNFFVDNILGI-BYPYZUCNNA-N", + "solute_inchi": "InChI=1/C4H9NO3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3/t4-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2269032,water": { + "dg": { + "magnitude": -10.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "naproxen", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O", + "solute_inchikey": "CMWTZPSULFXXJA-GTNTULIANA-N", + "solute_inchi": "InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1/f/h15H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3639400,water": { + "dg": { + "magnitude": -0.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-chlorobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCl", + "solute_inchikey": "VFWCMGCRMGJXDK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_172879,water": { + "dg": { + "magnitude": -3.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "dibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3ccccc3O2", + "solute_inchikey": "NFBOHOGPQUYFRF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_486214,water": { + "dg": { + "magnitude": -6.96, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2,6-dimethoxyphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1cccc(c1O)OC", + "solute_inchikey": "KLIDCXVFHGNTTM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3976574,water": { + "dg": { + "magnitude": -4.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4,7-pentachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", + "solute_inchikey": "WRNGAZFESPEMCN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5518547,water": { + "dg": { + "magnitude": -5.57, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-methylaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1)N", + "solute_inchikey": "RZXMPPFPUUCRFN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3269565,water": { + "dg": { + "magnitude": -2.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methoxypropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)OC", + "solute_inchikey": "RMGHERXMTMUMMV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1139153,water": { + "dg": { + "magnitude": 2.89, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,2,4-trimethylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CC(C)(C)C", + "solute_inchikey": "NHTMVDHEPJAVLT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2517158,water": { + "dg": { + "magnitude": 0.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromoheptane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCBr", + "solute_inchikey": "LSXKDWGTSHCFPP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6854178,water": { + "dg": { + "magnitude": -2.02, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopropyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)OC=O", + "solute_inchikey": "RMOUBSOVHSONPZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6201330,water": { + "dg": { + "magnitude": -9.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "propyl paraben", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOC(=O)c1ccc(cc1)O", + "solute_inchikey": "QELSKZZBTMNZEB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7200804,water": { + "dg": { + "magnitude": -5.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-fluorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)O)F", + "solute_inchikey": "HFHFGHLXUCOHLN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1858644,water": { + "dg": { + "magnitude": -6.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-phenylethanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)CCO", + "solute_inchikey": "WRMNZCZEMHIOCP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8573194,water": { + "dg": { + "magnitude": -3.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC=O", + "solute_inchikey": "ZTQSAGDEMFDKMZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9246351,water": { + "dg": { + "magnitude": -1.96, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "dibromomethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(Br)Br", + "solute_inchikey": "FJBFPHVGVWTDIP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH2Br2/c2-1-3/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7017274,water": { + "dg": { + "magnitude": -3.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "phenanthrene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)ccc3c2cccc3", + "solute_inchikey": "YNPNZTXNASCQKK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5311804,water": { + "dg": { + "magnitude": -6.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "phenylmethanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)CO", + "solute_inchikey": "WVDDGKGOMKODPV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3266352,water": { + "dg": { + "magnitude": -1.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v93-262", + "solute_iupac": "N-methyl-N-(2,2,2-trifluoroethyl)aniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(CC(F)(F)F)c1ccccc1", + "solute_inchikey": "LRYFQZBTUIVNRC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10F3N/c1-13(7-9(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_628951,water": { + "dg": { + "magnitude": -2.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,3-dichloro-2-(2,6-dichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl", + "solute_inchikey": "PXAGFNRKXSYIHU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1046331,water": { + "dg": { + "magnitude": -3.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", + "solute_iupac": "phenyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)OC=O", + "solute_inchikey": "GEOWCLRLLWTHDN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6309289,water": { + "dg": { + "magnitude": -5.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "piperidine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCNCC1", + "solute_inchikey": "NQRYJNQNLNOLGT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1144156,water": { + "dg": { + "magnitude": -1.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethoxyethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOCC", + "solute_inchikey": "RTZKZFJDLAIYFH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_296847,water": { + "dg": { + "magnitude": -4.69, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccncc1", + "solute_inchikey": "JUJWROOIHBZHMG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4375719,water": { + "dg": { + "magnitude": 3.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "nonane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCC", + "solute_inchikey": "BKIMMITUMNQMOS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7261305,water": { + "dg": { + "magnitude": -9.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hydrazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "NN", + "solute_inchikey": "OAKJQQAXSVQMHS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/H4N2/c1-2/h1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8861672,water": { + "dg": { + "magnitude": -4.86, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,4-dimethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccnc(c1)C", + "solute_inchikey": "JYYNAJVZFGKDEQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3083321,water": { + "dg": { + "magnitude": -2.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jm070549+", + "solute_iupac": "dimethoxymethane", + "notes": [ + "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.\n" + ], + "solute_smiles": "COCOC", + "solute_inchikey": "NKDDWNXOKDWJAK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9510785,water": { + "dg": { + "magnitude": -3.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": 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"10.1007/s10822-010-9350-8", + "solute_iupac": "butyl paraben", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCOC(=O)c1ccc(cc1)O", + "solute_inchikey": "QFOHBWFCKVYLES-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7375018,water": { + "dg": { + "magnitude": -2.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "undecan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCCC(=O)C", + 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true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,3,5-tetrachlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(cc(c(c1Cl)Cl)Cl)Cl", + "solute_inchikey": "QZYNWJQFTJXIRN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7599023,water": { + "dg": { + "magnitude": -1.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "bromobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)Br", + "solute_inchikey": "QARVLSVVCXYDNA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6632459,water": { + "dg": { + "magnitude": -3.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC=O", + "solute_inchikey": "NBBJYMSMWIIQGU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + 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"pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,4-dimethylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CC(C)C", + "solute_inchikey": "BZHMBWZPUJHVEE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3775790,water": { + "dg": { + "magnitude": -2.89, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylpyrrole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cn1cccc1", + "solute_inchikey": "OXHNLMTVIGZXSG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5449201,water": { + "dg": { + "magnitude": 2.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "n-pentane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCCCC", + "solute_inchikey": "OFBQJSOFQDEBGM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9478823,water": { + "dg": { + "magnitude": -0.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "o-xylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccccc1C", + "solute_inchikey": "CTQNGGLPUBDAKN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1034539,water": { + "dg": { + "magnitude": -3.04, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "LCXMEXLGMKFLQO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2364370,water": { + "dg": { + "magnitude": -2.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCOC(=O)C", + "solute_inchikey": "DKPFZGUDAPQIHT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4893032,water": { + "dg": { + "magnitude": -3.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentanenitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC#N", + "solute_inchikey": "RFFFKMOABOFIDF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1881249,water": { + "dg": { + "magnitude": -3.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentan-2-one", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(=O)C", + "solute_inchikey": "XNLICIUVMPYHGG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_210639,water": { + "dg": { + "magnitude": -0.46, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-iodopropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)I", + "solute_inchikey": "FMKOJHQHASLBPH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7I/c1-3(2)4/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6896128,water": { + "dg": { + "magnitude": 2.97, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylheptane", + "notes": [ + "Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n" + ], + "solute_smiles": "CCCC[C@@H](C)CC", + "solute_inchikey": "LAIUFBWHERIJIH-QMMMGPOBNA-N", + "solute_inchi": "InChI=1/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2725802,water": { + "dg": { + "magnitude": -9.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-pyrrolidin-1-ylethanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)N1CCCC1", + "solute_inchikey": "LNWWQYYLZVZXKS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7360181,water": { + "dg": { + "magnitude": -0.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "1,1,1-trifluoro-2,2,2-trimethoxyethane", + "notes": [ + "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." + ], + "solute_smiles": "COC(C(F)(F)F)(OC)OC", + "solute_inchikey": "YOPRCDRCWXCAMG-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H9F3O3/c1-9-5(10-2,11-3)4(6,7)8/h1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6733657,water": { + "dg": { + "magnitude": -3.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "chlordane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "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", + "solute_inchikey": "ZGSMDJKPUKPXKQ-JWHHYFNFNA-N", + "solute_inchi": "InChI=1/C10H6Cl8/c11-2-1-3(12)5-4(2)8(15)6(13)7(14)9(5,16)10(8,17)18/h2-5H,1H2/t2-,3+,4-,5+,8+,9-", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2005792,water": { + "dg": { + "magnitude": -2.7, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "biphenyl", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", + "Changed IUPAC name from biphenyle to biphenyl for better handling/standardization." + ], + "solute_smiles": "c1ccc(cc1)c2ccccc2", + "solute_inchikey": "ZUOUZKKEUPVFJK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2008055,water": { + "dg": { + "magnitude": 1.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC", + "solute_inchikey": "OTMSDBZUPAUEDD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6/c1-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5690766,water": { + "dg": { + "magnitude": 1.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexa-1,5-diene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=CCCC=C", + "solute_inchikey": "PYGSKMBEVAICCR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9733743,water": { + "dg": { + "magnitude": -4.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCN", + "solute_inchikey": "HQABUPZFAYXKJW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1944394,water": { + "dg": { + "magnitude": -9.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.62, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "[2-benzhydryloxyethyl]-dimethyl-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)CCOC(c1ccccc1)c2ccccc2", + "solute_inchikey": "ZZVUWRFHKOJYTH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8827942,water": { + "dg": { + "magnitude": -4.05, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,4-trichlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl", + "solute_inchikey": "HRVUKLBFRPWXPJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4934872,water": { + "dg": { + "magnitude": -5.23, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", + "solute_iupac": "diethoxymethoxybenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(OCC)Oc1ccccc1", + "solute_inchikey": "QTURWMMVIIBRRP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C11H16O3/c1-3-12-11(13-4-2)14-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2613240,water": { + "dg": { + "magnitude": -5.33, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1,2-dimethoxybenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccccc1OC", + "solute_inchikey": "ABDKAPXRBAPSQN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7298388,water": { + "dg": { + "magnitude": -3.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methyl-3-nitro-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1)[N+](=O)[O-]", + "solute_inchikey": "QZYHIOPPLUPUJF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3762186,water": { + "dg": { + "magnitude": -1.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "dichloromethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(Cl)Cl", + "solute_inchikey": "YMWUJEATGCHHMB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH2Cl2/c2-1-3/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6714389,water": { + "dg": { + "magnitude": -4.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN", + "solute_inchikey": "BAVYZALUXZFZLV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH5N/c1-2/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5326154,water": { + "dg": { + "magnitude": -3.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N,N-dimethylaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)c1ccccc1", + "solute_inchikey": "JLTDJTHDQAWBAV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5494918,water": { + "dg": { + "magnitude": 2.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/cr60306a003", + "solute_iupac": "1,1,2,3,3,3-hexafluoroprop-1-ene", + "notes": [ + "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.\n", + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(=C(F)F)(C(F)(F)F)F", + "solute_inchikey": "HCDGVLDPFQMKDK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3F6/c4-1(2(5)6)3(7,8)9", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9197172,water": { + "dg": { + "magnitude": 1.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "oct-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCC=C", + "solute_inchikey": "KWKAKUADMBZCLK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2493732,water": { + "dg": { + "magnitude": 0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1-dichloroethylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=C(Cl)Cl", + "solute_inchikey": "LGXVIGDEPROXKC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H2Cl2/c1-2(3)4/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8426916,water": { + "dg": { + "magnitude": -4.07, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-ethylethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCNCC", + "solute_inchikey": "HPNMFZURTQLUMO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7227357,water": { + "dg": { + "magnitude": -4.35, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentan-3-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(CC)O", + "solute_inchikey": "AQIXEPGDORPWBJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4371692,water": { + "dg": { + "magnitude": -9.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-amino-4-hydroxy-9,10-anthracenedione", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N", + "solute_inchikey": "AQXYVFBSOOBBQV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8705848,water": { + "dg": { + "magnitude": -3.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-isopropylpropan-2-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)NC(C)C", + "solute_inchikey": "UAOMVDZJSHZZME-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2859600,water": { + "dg": { + "magnitude": -1.24, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "styrene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C=Cc1ccccc1", + "solute_inchikey": "PPBRXRYQALVLMV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4177472,water": { + "dg": { + "magnitude": 2.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3,4-trimethylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)C(C)C(C)C", + "solute_inchikey": "RLPGDEORIPLBNF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8207196,water": { + "dg": { + "magnitude": -10.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "simazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCNc1nc(nc(n1)Cl)NCC", + "solute_inchikey": "ODCWYMIRDDJXKW-XMBMESGPNA-N", + "solute_inchi": "InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6082662,water": { + "dg": { + "magnitude": -9.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "4-nitroaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1N)N(=O)=O", + "solute_inchikey": "TYMLOMAKGOJONV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7015518,water": { + "dg": { + "magnitude": -1.91, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methoxymethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC", + "solute_inchikey": "LCGLNKUTAGEVQW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6O/c1-3-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5026370,water": { + "dg": { + "magnitude": -6.02, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pyridine-4-carbonitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cnccc1C#N", + "solute_inchikey": "GPHQHTOMRSGBNZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2183616,water": { + "dg": { + "magnitude": -0.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "sec-butylbenzene", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC[C@H](C)c1ccccc1", + "solute_inchikey": "ZJMWRROPUADPEA-VIFPVBQENA-N", + "solute_inchi": "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2068538,water": { + "dg": { + "magnitude": 2.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "propane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCC", + "solute_inchikey": "ATUOYWHBWRKTHZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8/c1-3-2/h3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8578590,water": { + "dg": { + "magnitude": -9.280000000000001, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.5699999999999994, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1080/09593338709384509 and 10.1038/313384a0", + "solute_iupac": "methylsulfinylmethane", + "notes": [ + "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..\n" + ], + "solute_smiles": "CS(=O)C", + "solute_inchikey": "IAZDPXIOMUYVGZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6OS/c1-4(2)3/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2725215,water": { + "dg": { + "magnitude": -7.98, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "nitralin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", + "solute_inchikey": "UMKANAFDOQQUKE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3183805,water": { + "dg": { + "magnitude": -0.86, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,4-trimethylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(c(c1)C)C", + "solute_inchikey": "GWHJZXXIDMPWGX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_63712,water": { + "dg": { + "magnitude": -3.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methylpiperidine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN1CCCCC1", + "solute_inchikey": "PAMIQIKDUOTOBW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6843802,water": { + "dg": { + "magnitude": -1.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "J. Lu, 1994, Ph.D. Thesis, University of Western Ontario", + "solute_iupac": "1,2,2-trifluoroethoxybenzene", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1ccc(cc1)O[C@@H](C(F)F)F", + "solute_inchikey": "ARRIWOKAMDZZSZ-QMMMGPOBNA-N", + "solute_inchi": "InChI=1/C8H7F3O/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5,7-8H/t8-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1717215,water": { + "dg": { + "magnitude": -2.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC=O", + "solute_inchikey": "TZIHFWKZFHZASV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4O2/c1-4-2-3/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8427539,water": { + "dg": { + "magnitude": -9.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "propionamide", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCC(=O)N", + "solute_inchikey": "QLNJFJADRCOGBJ-LGEMBHMGNA-N", + "solute_inchi": "InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1278715,water": { + "dg": { + "magnitude": -0.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "hexachloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", + "solute_inchikey": "VHHHONWQHHHLTI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2Cl6/c3-1(4,5)2(6,7)8", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9671033,water": { + "dg": { + "magnitude": -3.34, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-nitropropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC[N+](=O)[O-]", + "solute_inchikey": "JSZOAYXJRCEYSX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1728386,water": { + "dg": { + "magnitude": -11.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "benzamide", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "c1ccc(cc1)C(=O)N", + "solute_inchikey": "KXDAEFPNCMNJSK-FSHFIPFONA-N", + "solute_inchi": "InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3546460,water": { + "dg": { + "magnitude": -4.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCO", + "solute_inchikey": "ZSIAUFGUXNUGDI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2802855,water": { + "dg": { + "magnitude": -0.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCBr", + "solute_inchikey": "MPPPKRYCTPRNTB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9Br/c1-2-3-4-5/h2-4H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1650157,water": { + "dg": { + "magnitude": -4.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpropan-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)O", + "solute_inchikey": "DKGAVHZHDRPRBM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_252413,water": { + "dg": { + "magnitude": 2.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,2-dimethylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC(C)(C)C", + "solute_inchikey": "CXOWYJMDMMMMJO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4483973,water": { + "dg": { + "magnitude": -0.8, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "fluorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)F", + "solute_inchikey": "PYLWMHQQBFSUBP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3982371,water": { + "dg": { + "magnitude": -3.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)OC", + "solute_inchikey": "KXKVLQRXCPHEJC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1922649,water": { + "dg": { + "magnitude": -7.19, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "methylparathion", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from methyparathion to methylparathion for better handling/standardization." + ], + "solute_smiles": "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]", + "solute_inchikey": "RLBIQVVOMOPOHC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7676709,water": { + "dg": { + "magnitude": -4.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "6-isopropyl-3-methyl-1-cyclohex-2-enone", + "notes": [ + "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.\n" + ], + "solute_smiles": "CC1=CC(=O)[C@@H](CC1)C(C)C", + "solute_inchikey": "YSTPAHQEHQSRJD-VIFPVBQENA-N", + "solute_inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6981465,water": { + "dg": { + "magnitude": -2.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopropyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)OC(=O)C", + "solute_inchikey": "JMMWKPVZQRWMSS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8467917,water": { + "dg": { + "magnitude": 1.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hept-2-ene", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCCC/C=C/C", + "solute_inchikey": "OTTZHAVKAVGASB-HWKANZRONA-N", + "solute_inchi": "InChI=1/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1896013,water": { + "dg": { + "magnitude": -20.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol", + "notes": [ + "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." + ], + "solute_smiles": "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O", + "solute_inchikey": "SRBFZHDQGSBBOR-LECHCGJUNA-N", + "solute_inchi": "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5263791,water": { + "dg": { + "magnitude": -2.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-ethylnaphthalene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1cccc2c1cccc2", + "solute_inchikey": "ZMXIYERNXPIYFR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8124669,water": { + "dg": { + "magnitude": -8.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "alachlor", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1cccc(c1N(COC)C(=O)CCl)CC", + "solute_inchikey": "XCSGPAVHZFQHGE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6688723,water": { + "dg": { + "magnitude": -6.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "3,5-dichloro-2,6-dimethoxyphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1c(cc(c(c1O)OC)Cl)Cl", + "solute_inchikey": "IDKMFABKPPHDBI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8Cl2O3/c1-12-7-4(9)3-5(10)8(13-2)6(7)11/h3,11H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3210206,water": { + "dg": { + "magnitude": -4.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "1,2-dinitroxypropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]", + "solute_inchikey": "PSXCGTLGGVDWFU-VKHMYHEANA-N", + "solute_inchi": "InChI=1/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3/t3-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7364468,water": { + "dg": { + "magnitude": -5.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "3,5,5-trimethylcyclohex-2-en-1-one", + "notes": [ + "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." + ], + "solute_smiles": "CC1=CC(=O)CC(C1)(C)C", + "solute_inchikey": "HJOVHMDZYOCNQW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8713762,water": { + "dg": { + "magnitude": -4.13, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.36, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "N,N-dipropyl(propylsulfanyl)formamide", + "notes": [ + "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." + ], + "solute_smiles": "CCCN(CCC)C(=O)SCCC", + "solute_inchikey": "OKUGPJPKMAEJOE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5561855,water": { + "dg": { + "magnitude": -1.96, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl", + "solute_inchikey": "MTCPZNVSDFCBBE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9281946,water": { + "dg": { + "magnitude": -6.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization." + ], + "solute_smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]", + "solute_inchikey": "LCCNCVORNKJIRZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2354112,water": { + "dg": { + "magnitude": -6.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-ethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1cccc(c1)O", + "solute_inchikey": "HMNKTRSOROOSPP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8882696,water": { + "dg": { + "magnitude": -3.47, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "tetrahydrofuran", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCOC1", + "solute_inchikey": "WYURNTSHIVDZCO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1323538,water": { + "dg": { + "magnitude": -7.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "triethylphosphate", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCOP(=O)(OCC)OCC", + "solute_inchikey": "DQWPFSLDHJDLRL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_628086,water": { + "dg": { + "magnitude": -4.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,1-trifluoropropan-2-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@@H](C(F)(F)F)O", + "solute_inchikey": "GILIYJDBJZWGBG-REOHCLBHNA-N", + "solute_inchi": "InChI=1/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3/t2-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5072416,water": { + "dg": { + "magnitude": -6.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methoxyaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccccc1N", + "solute_inchikey": "VMPITZXILSNTON-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1199854,water": { + "dg": { + "magnitude": -0.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-iodopropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCI", + "solute_inchikey": "PVWOIHVRPOBWPI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7I/c1-2-3-4/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6115639,water": { + "dg": { + "magnitude": -8.7, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "trimethyl phosphate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COP(=O)(OC)OC", + "solute_inchikey": "WVLBCYQITXONBZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2143011,water": { + "dg": { + "magnitude": 1.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp0264477", + "solute_iupac": "3-methylbut-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)C=C", + "solute_inchikey": "YHQXBTXEYZIYOV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3968043,water": { + "dg": { + "magnitude": -4.7, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclopentanone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCC(=O)C1", + "solute_inchikey": "BGTOWKSIORTVQH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6929123,water": { + "dg": { + "magnitude": -4.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "methyl 2-chloroacetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(=O)CCl", + "solute_inchikey": "QABLOFMHHSOFRJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_900088,water": { + "dg": { + "magnitude": 0.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,3-dimethylbuta-1,3-diene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=C)C(=C)C", + "solute_inchikey": "SDJHPPZKZZWAKF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9029594,water": { + "dg": { + "magnitude": -0.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "fluoromethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CF", + "solute_inchikey": "NBVXSUQYWXRMNV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH3F/c1-2/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4845722,water": { + "dg": { + "magnitude": -2.33, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "hexachlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "CKAPSXZOOQJIBF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7295828,water": { + "dg": { + "magnitude": -2.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "anisole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COc1ccccc1", + "solute_inchikey": "RDOXTESZEPMUJZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4699732,water": { + "dg": { + "magnitude": -1.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2-dichloropropane", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@@H](CCl)Cl", + "solute_inchikey": "KNKRKFALVUDBJE-VKHMYHEANA-N", + "solute_inchi": "InChI=1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1977493,water": { + "dg": { + "magnitude": -0.33, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-chloropropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCl", + "solute_inchikey": "SNMVRZFUUCLYTO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4694328,water": { + "dg": { + "magnitude": -2.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "octanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCC=O", + "solute_inchikey": "NUJGJRNETVAIRJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5538249,water": { + "dg": { + "magnitude": -2.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,3,5-trichloro-2-phenyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl", + "solute_inchikey": "MTLMVEWEYZFYTH-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8311321,water": { + "dg": { + "magnitude": -0.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloro-difluoro-methane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(F)(F)Cl", + "solute_inchikey": "VOPWNXZWBYDODV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CHClF2/c2-1(3)4/h1H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_430089,water": { + "dg": { + "magnitude": 0.01, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pent-1-yne", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC#C", + "solute_inchikey": "IBXNCJKFFQIKKY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5003962,water": { + "dg": { + "magnitude": -11.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "2-amino-9,10-anthraquinone", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N", + "solute_inchikey": "XOGPDSATLSAZEK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1469079,water": { + "dg": { + "magnitude": -3.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "2,3-dichlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl", + "solute_inchikey": "YCIYTXRUZSDMRZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9821936,water": { + "dg": { + "magnitude": -4.53, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", + "solute_inchikey": "FOIBFBMSLDGNHL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9624458,water": { + "dg": { + "magnitude": -1.89, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,3-dichloropropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(CCl)CCl", + "solute_inchikey": "YHRUOJUYPBUZOS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6Cl2/c4-2-1-3-5/h1-3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2784376,water": { + "dg": { + "magnitude": 0.75, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclopropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CC1", + "solute_inchikey": "LVZWSLJZHVFIQJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6/c1-2-3-1/h1-3H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7415647,water": { + "dg": { + "magnitude": -11.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v92-210", + "solute_iupac": "N,N-dimethyl-4-nitro-benzamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]", + "solute_inchikey": "WYOXDERVKORKJN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10N2O3/c1-10(2)9(12)7-3-5-8(6-4-7)11(13)14/h3-6H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8983100,water": { + "dg": { + "magnitude": -0.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "bromomethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CBr", + "solute_inchikey": "GZUXJHMPEANEGY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH3Br/c1-2/h1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8052240,water": { + "dg": { + "magnitude": -9.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.74, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-amino-9,10-anthracenedione", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N", + "solute_inchikey": "KHUFHLFHOQVFGB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7708038,water": { + "dg": { + "magnitude": -0.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-bromopropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCBr", + "solute_inchikey": "CYNYIHKIEHGYOZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3105103,water": { + "dg": { + "magnitude": -11.14, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "terbacil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl", + "solute_inchikey": "NBQCNZYJJMBDKY-WXRBYKJCNA-N", + "solute_inchi": "InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5890803,water": { + "dg": { + "magnitude": -2.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "propyl propanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOC(=O)CC", + "solute_inchikey": "MCSINKKTEDDPNK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_337666,water": { + "dg": { + "magnitude": -16.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "5-fluorouracil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization." + ], + "solute_smiles": "c1c(c(=O)[nH]c(=O)[nH]1)F", + "solute_inchikey": "GHASVSINZRGABV-ZDKSUBDRNA-N", + "solute_inchi": "InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9114381,water": { + "dg": { + "magnitude": -6.72, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v80-201", + "solute_iupac": "methyl 2-cyanoacetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(=O)CC#N", + "solute_inchikey": "ANGDWNBGPBMQHW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4252724,water": { + "dg": { + "magnitude": 0.16, + 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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.\n" + ], + "solute_smiles": "C=O", + "solute_inchikey": "WSFSSNUMVMOOMR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH2O/c1-2/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5952846,water": { + "dg": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,2,2-tetrachloroethylene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(=C(Cl)Cl)(Cl)Cl", + "solute_inchikey": "CYTYCFOTNPOANT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2Cl4/c3-1(4)2(5)6", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + 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so assigned a default value." + ], + "solute_smiles": "COC(=O)C1CC1", + "solute_inchikey": "PKAHQJNJPDVTDP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3452749,water": { + "dg": { + "magnitude": -1.21, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,2,3-trimethylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1C)C", + "solute_inchikey": "FYGHSUNMUKGBRK-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": 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+ "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,4-dimethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccncc1C", + "solute_inchikey": "NURQLCJSMXZBPC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5347550,water": { + "dg": { + "magnitude": -1.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,2-dichloro-1,1-difluoro-1-methoxy-ethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(C(Cl)Cl)(F)F", + "solute_inchikey": "RFKMCNOHBTXSMU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3259411,water": { + "dg": { + "magnitude": -13.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "glycerol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(CO)O)O", + "solute_inchikey": "PEDCQBHIVMGVHV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7893124,water": { + "dg": { + "magnitude": -0.44, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "tert-butylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)c1ccccc1", + "solute_inchikey": "YTZKOQUCBOVLHL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5857,water": { + "dg": { + "magnitude": -5.72, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "quinoline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2c(c1)cccn2", + "solute_inchikey": "SMWDFEZZVXVKRB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8221999,water": { + "dg": { + "magnitude": -3.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butanenitrile", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCC#N", + "solute_inchikey": "KVNRLNFWIYMESJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7009711,water": { + "dg": { + "magnitude": -6.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,5-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cc(cc(c1)O)C", + "solute_inchikey": "TUAMRELNJMMDMT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_303222,water": { + "dg": { + "magnitude": 1.32, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "prop-1-ene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC=C", + "solute_inchikey": "QQONPFPTGQHPMA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9073553,water": { + "dg": { + "magnitude": -1.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methylsulfanylmethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CSC", + "solute_inchikey": "QMMFVYPAHWMCMS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6S/c1-3-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1708457,water": { + "dg": { + "magnitude": -10.08, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", + "solute_iupac": "methylsulfonylmethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CS(=O)(=O)C", + "solute_inchikey": "HHVIBTZHLRERCL-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2410897,water": { + "dg": { + "magnitude": -4.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethanamine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCN", + "solute_inchikey": "QUSNBJAOOMFDIB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5456566,water": { + "dg": { + "magnitude": -2.98, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-012-9568-8", + "solute_iupac": "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "ONXPZLFXDMAPRO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2523689,water": { + "dg": { + "magnitude": -16.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one", + "notes": [ + "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." + ], + "solute_smiles": "c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl", + "solute_inchikey": "WYKYKTKDBLFHCY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3323117,water": { + "dg": { + "magnitude": -8.61, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.31, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "sulfolane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CC[S+2](C1)([O-])[O-]", + "solute_inchikey": "HXJUTPCZVOIRIF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1827204,water": { + "dg": { + "magnitude": -2.81, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexanal", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC=O", + "solute_inchikey": "JARKCYVAAOWBJS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7688753,water": { + "dg": { + "magnitude": -9.52, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-hydroxybenzaldehyde", + "notes": [ + "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.\n" + ], + "solute_smiles": "c1cc(cc(c1)O)C=O", + "solute_inchikey": "IAVREABSGIHHMO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3663158,water": { + "dg": { + "magnitude": -8.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "naphthalen-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc2cc(ccc2c1)O", + "solute_inchikey": "JWAZRIHNYRIHIV-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8966374,water": { + "dg": { + "magnitude": -5.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylpyrazine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cnccn1", + "solute_inchikey": "CAWHJQAVHZEVTJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_852937,water": { + "dg": { + "magnitude": -6.19, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-fluorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1O)F", + "solute_inchikey": "RHMPLDJJXGPMEX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1244778,water": { + "dg": { + "magnitude": -5.48, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cycloheptanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCCC(CC1)O", + "solute_inchikey": "QCRFMSUKWRQZEM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2422586,water": { + "dg": { + "magnitude": -1.66, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-methoxypropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCOC", + "solute_inchikey": "VNKYTQGIUYNRMY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7455579,water": { + "dg": { + "magnitude": -2.22, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isobutyl formate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)COC=O", + "solute_inchikey": "AVMSWPWPYJVYKY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1923244,water": { + "dg": { + "magnitude": 2.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "n-butane", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "CCCC", + "solute_inchikey": "IJDNQMDRQITEOD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2099370,water": { + "dg": { + "magnitude": -10.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "ketoprofen", + "notes": [ + "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.\n" + ], + "solute_smiles": "C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O", + "solute_inchikey": "DKYWVDODHFEZIM-FPCLSXBCNA-N", + "solute_inchi": "InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1/f/h18H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4792268,water": { + "dg": { + "magnitude": -6.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentanoic acid", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(=O)O", + "solute_inchikey": "NQPDZGIKBAWPEJ-BRMMOCHJNA-N", + "solute_inchi": "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1328465,water": { + "dg": { + "magnitude": -1.99, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1,2-trichloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(C(Cl)Cl)Cl", + "solute_inchikey": "UBOXGVDOUJQMTN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_6359135,water": { + "dg": { + "magnitude": 0.08, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "carbon tetrachloride", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(Cl)(Cl)(Cl)Cl", + "solute_inchikey": "VZGDMQKNWNREIO-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CCl4/c2-1(3,4)5", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1723043,water": { + "dg": { + "magnitude": 3.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.03, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "octafluorocyclobutane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", + "solute_inchikey": "BCCOBQSFUDVTJQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1803862,water": { + "dg": { + "magnitude": 2.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isopentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(C)C", + "solute_inchikey": "QWTDNUCVQCZILF-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3359593,water": { + "dg": { + "magnitude": -5.26, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.18, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "4-propylguaiacol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCc1ccc(c(c1)OC)O", + "solute_inchikey": "PXIKRTCSSLJURC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9705941,water": { + "dg": { + "magnitude": -1.38, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylthiophene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccs1", + "solute_inchikey": "XQQBUAPQHNYYRS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_590519,water": { + "dg": { + "magnitude": -1.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethyldisulfanylethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCSSCC", + "solute_inchikey": "CETBSQOFQKLHHZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4884177,water": { + "dg": { + "magnitude": -4.59, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-ethylpyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1cccnc1", + "solute_inchikey": "MFEIKQPHQINPRI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9838013,water": { + "dg": { + "magnitude": -4.43, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylbutan-2-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(C)(C)O", + "solute_inchikey": "MSXVEPNJUHWQHW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2727678,water": { + "dg": { + "magnitude": -18.72, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "5-iodouracil", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(c(=O)[nH]c(=O)[nH]1)I", + "solute_inchikey": "KSNXJLQDQOIRIP-ZDKSUBDRNA-N", + "solute_inchi": "InChI=1/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1231151,water": { + "dg": { + "magnitude": -0.25, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloropropane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)Cl", + "solute_inchikey": "ULYZAYCEDJDHCC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1449384,water": { + "dg": { + "magnitude": -0.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-isopropyl-4-methyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1ccc(cc1)C(C)C", + "solute_inchikey": "HFPZCAJZSCWRBC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7829570,water": { + "dg": { + "magnitude": -3.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline", + "notes": [ + "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." + ], + "solute_smiles": "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "solute_inchikey": "SMDHCQAYESWHAE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_859464,water": { + "dg": { + "magnitude": -2.36, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "isobutyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)COC(=O)C", + "solute_inchikey": "GJRQTCIYDGXPES-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4043987,water": { + "dg": { + "magnitude": 2.93, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-methylhexane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCC(C)C", + "solute_inchikey": "GXDHCNNESPLIKD-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_9942801,water": { + "dg": { + "magnitude": -0.95, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-ethyl-4-methyl-benzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1ccc(cc1)C", + "solute_inchikey": "JRLPEMVDPFPYPJ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5760563,water": { + "dg": { + "magnitude": -5.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v78-385", + "solute_iupac": "dimethyl sulfate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COS(=O)(=O)OC", + "solute_inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8723116,water": { + "dg": { + "magnitude": -5.9, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-chloroaniline", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1N)Cl", + "solute_inchikey": "QSNSCYSYFYORTR-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1755375,water": { + "dg": { + "magnitude": -5.26, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2,6-dimethylphenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1cccc(c1O)C", + "solute_inchikey": "NXXYKOUNUYWIHA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7157427,water": { + "dg": { + "magnitude": 0.29, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1-chloroheptane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCl", + "solute_inchikey": "DZMDPHNGKBEVRE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1178614,water": { + "dg": { + "magnitude": -4.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chlorophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(c(c1)O)Cl", + "solute_inchikey": "ISPYQTSUDJAMAB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2958326,water": { + "dg": { + "magnitude": -3.65, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-propylpropan-1-amine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCNCCC", + "solute_inchikey": "WEHWNAOGRSTTBQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2481002,water": { + "dg": { + "magnitude": -1.45, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "trichloro(nitro)methane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value.", + "Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization." + ], + "solute_smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", + "solute_inchikey": "LFHISGNCFUNFFM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CCl3NO2/c2-1(3,4)5(6)7", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8809190,water": { + "dg": { + "magnitude": -0.4, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "butylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCc1ccccc1", + "solute_inchikey": "OCKPCBLVNKHBMX-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7913234,water": { + "dg": { + "magnitude": -5.73, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.15, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "1-butoxy-2-propanol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCCCOC[C@H](C)O", + "solute_inchikey": "RWNUSVWFHDHRCJ-ZETCQYMHNA-N", + "solute_inchi": "InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2792521,water": { + "dg": { + "magnitude": -3.68, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2", + "solute_iupac": "(2E)-hex-2-enal", + "notes": [ + "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.\n", + "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." + ], + "solute_smiles": "CCC/C=C/C=O", + "solute_inchikey": "MBDOYVRWFFCFHM-SNAWJCMRNA-N", + "solute_inchi": "InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3727287,water": { + "dg": { + "magnitude": -6.5, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1039/P29900000291", + "solute_iupac": "quinone", + "notes": [ + "Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol." + ], + "solute_smiles": "C1=CC(=O)C=CC1=O", + "solute_inchikey": "AZQWKYJCGOJGHM-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_664966,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "diiodomethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C(I)I", + "solute_inchikey": "NZZFYRREKKOMAT-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/CH2I2/c2-1-3/h1H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3370989,water": { + "dg": { + "magnitude": -0.11, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,1-difluoroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(F)F", + "solute_inchikey": "NPNPZTNLOVBDOC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H4F2/c1-2(3)4/h2H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1017962,water": { + "dg": { + "magnitude": -2.49, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl hexanoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCC(=O)OC", + "solute_inchikey": "NUKZAGXMHTUAFE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7988076,water": { + "dg": { + "magnitude": -8.83, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-hydroxybenzaldehyde", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1C=O)O", + "solute_inchikey": "RGHHSNMVTDWUBI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_3968739,water": { + "dg": { + "magnitude": -3.92, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "methyl benzoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(=O)c1ccccc1", + "solute_inchikey": "QPJVMBTYPHYUOC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7754849,water": { + "dg": { + "magnitude": -6.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 1.37, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "ethion", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC", + "solute_inchikey": "RIZMRRKBZQXFOY-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2609604,water": { + "dg": { + "magnitude": 2.56, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3,3-dimethylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(C)(C)CC", + "solute_inchikey": "AEXMKKGTQYQZCS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5732611,water": { + "dg": { + "magnitude": -10.27, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/bi00507a030", + "solute_iupac": "4-methyl-1H-imidazole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "Cc1c[nH]cn1", + "solute_inchikey": "XLSZMDLNRCVEIJ-JSWHHWTPNA-N", + "solute_inchi": "InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4609460,water": { + "dg": { + "magnitude": -9.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.3, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1007/s10822-010-9350-8", + "solute_iupac": "ethyl paraben", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCOC(=O)c1ccc(cc1)O", + "solute_inchikey": "NUVBSKCKDOMJSU-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8006582,water": { + "dg": { + "magnitude": 1.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "cyclopentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1CCCC1", + "solute_inchikey": "RGSFGYAAUTVSQA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2751110,water": { + "dg": { + "magnitude": -10.64, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "4-nitrophenol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cc(ccc1[N+](=O)[O-])O", + "solute_inchikey": "BTJIUGUIPKRLHP-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2198613,water": { + "dg": { + "magnitude": -0.63, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chloroethane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCl", + "solute_inchikey": "HRYZWHHZPQKTII-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C2H5Cl/c1-2-3/h2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2864987,water": { + "dg": { + "magnitude": -4.39, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentan-2-ol", + "notes": [ + "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.\n" + ], + "solute_smiles": "CCC[C@@H](C)O", + "solute_inchikey": "JYVLIDXNZAXMDK-RXMQYKEDNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_36119,water": { + "dg": { + "magnitude": -4.09, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "octan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCO", + "solute_inchikey": "KBPLFHHGFOOTCA-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_4291494,water": { + "dg": { + "magnitude": -4.39, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-chloropyridine", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccnc(c1)Cl", + "solute_inchikey": "OKDGRDCXVWSXDC-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1328936,water": { + "dg": { + "magnitude": -6.88, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1139/v92-210", + "solute_iupac": "methyl 4-nitrobenzoate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "COC(=O)c1ccc(cc1)[N+](=O)[O-]", + "solute_inchikey": "YOJAHJGBFDPSDI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2197088,water": { + "dg": { + "magnitude": 3.16, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "decane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCCCCC", + "solute_inchikey": "DIOQZVSQGTUSAI-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_468867,water": { + "dg": { + "magnitude": -2.55, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "heptachlor", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "solute_inchikey": "FRCCEHPWNOQAEU-LDSHLKOWNA-N", + "solute_inchi": "InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4-,5-,8-,9+/m0/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7608462,water": { + "dg": { + "magnitude": -1.12, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "chlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1ccc(cc1)Cl", + "solute_inchikey": "MVPPADPHJFYWMZ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2681549,water": { + "dg": { + "magnitude": -0.78, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "1,3,5-trichlorobenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1c(cc(cc1Cl)Cl)Cl", + "solute_inchikey": "XKEFYDZQGKAQCN-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8127829,water": { + "dg": { + "magnitude": -0.79, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "ethylbenzene", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCc1ccccc1", + "solute_inchikey": "YNQLUTRBYVCPMQ-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_1963873,water": { + "dg": { + "magnitude": -10.0, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "N-methylacetamide", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(=O)NC", + "solute_inchikey": "OHLUUHNLEMFGTQ-JLSKMEETNA-N", + "solute_inchi": "InChI=1/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)/f/h4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7735340,water": { + "dg": { + "magnitude": -9.63, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "imidazole", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "c1cnc[nH]1", + "solute_inchikey": "RAXXELZNTBOGNW-JLSKMEETNA-N", + "solute_inchi": "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_7769613,water": { + "dg": { + "magnitude": 0.84, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "2-bromo-2-methyl-propane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)(C)Br", + "solute_inchikey": "RKSOPLXZQNSWAS-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C4H9Br/c1-4(2,3)5/h1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8117218,water": { + "dg": { + "magnitude": -4.82, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.1, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/jp806724u", + "solute_iupac": "endrin", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "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", + "solute_inchikey": "DFBKLUNHFCTMDC-RVVFZPGKNA-N", + "solute_inchi": "InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10-,11+", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_5973402,water": { + "dg": { + "magnitude": -4.42, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylbutan-1-ol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CC(C)CCO", + "solute_inchikey": "PHTQWCKDNZKARW-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8337722,water": { + "dg": { + "magnitude": -3.2, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.28, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "SAMPL4_Guthrie", + "solute_iupac": "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C", + "solute_inchikey": "NOOLISFMXDJSKH-KXUCPTDWNA-N", + "solute_inchi": "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2213823,water": { + "dg": { + "magnitude": 2.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "3-methylpentane", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCC(C)CC", + "solute_inchikey": "PFEOZHBOMNWTJB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_8514745,water": { + "dg": { + "magnitude": -2.51, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "pentyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCOC(=O)C", + "solute_inchikey": "PGMYKACGEOXYJE-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + }, + "mobley_2607611,water": { + "dg": { + "magnitude": -2.26, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "uncertainty": { + "magnitude": 0.6, + "unit": "kilocalories_per_mole", + ":is_custom:": true, + "pint_unit_registry": "openff_units" + }, + "reference": "10.1021/ct050097l", + "solute_iupac": "hexyl acetate", + "notes": [ + "Experimental uncertainty not presently available, so assigned a default value." + ], + "solute_smiles": "CCCCCCOC(=O)C", + "solute_inchikey": "AOGQPLXWSUTHQB-UHFFFAOYNA-N", + "solute_inchi": "InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", + "solvent_smiles": "O", + "solvent_inchikey": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "solvent_inchi": "InChI=1/H2O/h1H2" + } +} \ No newline at end of file diff --git a/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/ligands.sdf b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/ligands.sdf new file mode 100644 index 0000000..096e6f7 --- /dev/null +++ b/openfe_benchmarks/data/benchmark_systems/solvation_set/freesolv/ligands.sdf @@ -0,0 +1,65376 @@ +mobley_1017962 + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 0.0400 1.0640 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1600 1.4360 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9240 0.8240 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7150 1.2020 3.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7850 0.6050 4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5950 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0 + -0.9020 -2.1120 0.3240 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2910 -0.9180 1.7090 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1560 -0.6950 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0530 1.3720 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5570 1.9280 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8050 1.8910 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9030 -1.5970 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 6 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 2 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 8 12 1 0 +M END +> (641) +-0.100500002503 +0.124099999666 +0.0688999965787 +0.582400023937 +-0.23749999702 +-0.23749999702 +-0.23749999702 +-0.574100017548 +0.0649000033736 +0.0649000033736 +0.0649000033736 +0.416999995708 + +> (641) +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 +1.0 + +> (641) +c3 +c3 +h1 +c3 +f +f +f +oh +hc +hc +hc +ho + +> (641) +mobley_9979854 + +> (641) +-0.14094999370475611 0.1107200017819802 0.072420001650849983 0.63433998885254061 -0.23280000624557337 -0.23280000624557337 -0.23280000624557337 -0.58407998022933805 0.062500000620881721 +0.062500000620881721 0.062500000620881721 0.41844999852279824 + +> (641) +{"openfe_version": "1.8.0", "openff_toolkit_version": "0.18.0", "rdkit_version": "2025.09.4", "charge_method": "am1bccelf10_oe", "oeomega": "20251120", "oequacpac": "2111"} + +$$$$ diff --git a/openfe_benchmarks/data/data_generation/charge_freesolv.py b/openfe_benchmarks/data/data_generation/charge_freesolv.py new file mode 100644 index 0000000..8465554 --- /dev/null +++ b/openfe_benchmarks/data/data_generation/charge_freesolv.py @@ -0,0 +1,147 @@ +""" +Generate partial charges for a set of molecules using OpenFE's bulk charge assignment utility will also add software version metadata to each ligand +as an sdf property. +""" +import pathlib +import os + +from openfe.protocols.openmm_utils.charge_generation import assign_offmol_partial_charges +import click +from rdkit import Chem +from gufe import SmallMoleculeComponent +import openfe +from openff import toolkit +from openff.utilities.provenance import get_ambertools_version +import json +import tqdm + + +@click.command() +@click.option("--input-dir", type=click.Path(exists=True, dir_okay=True, path_type=pathlib.Path), required=True, + help="Path to the input SDF files containing the molecules to be charged.") +@click.option("--output-dir", type=click.Path(dir_okay=True, file_okay=False, exists=True, path_type=pathlib.Path), + required=True, help="Path to the output folder the SDF files with charged molecules will be saved.") +@click.option("--charge-method", type=click.Choice(["am1bcc_at", "am1bccelf10_oe", "nagl_off", "am1bcc_oe"]), + default="am1bcc_at", help="The method to use for charge assignment.") +@click.option("--nagl-model", type=str, default=None, + help="Path to the NAGL model to use for charge assignment when using the 'nagl_off' method if None the latest model will be used.") +def main(input_dir: pathlib.Path, output_dir: pathlib.Path, charge_method: str, nagl_model: None | str): + """Generate partial charges for a set of molecules using OpenFE's charge assignment utility. + + Parameters + ---------- + input_dir : pathlib.Path + Path to the input SDF files containing the molecules. + output_dir : pathlib.Path + Directory where the output SDF file with charged molecules will be saved. + charge_method : str + The method to use for charge assignment. Options include: + + - 'am1bcc_at': AM1BCC applied with AmberTools on the input conformer + - 'am1bcc_oe': AM1BCC applied with OpenEye Toolkit on the input conformer + - 'am1bccelf10_oe': AM1BCC Elf10 applied with OpenEye Toolkit using 500 conformers + - 'nagl_off': NAGL charges applied with OpenFF-Toolkit + + n_cores : int + Number of CPU cores to use for parallel processing. + nagl_model : str + Model *.pt file (i.e., "openff-gnn-am1bcc-1.0.0.pt"), optionally with path, for the NAGL model to use for + charge assignment when using the ``'nagl'`` method. If None the latest model will be used. See + [OpenFF NAGL](https://docs.openforcefield.org/projects/nagl-models) documentation for more detail. + + Notes + ----- + - Molecules are loaded using the OpenFF-Toolkit to avoid issues with sterochemistry perception in other toolkits, the input SDF files should have a single molecule with a single conformer. + - Antechamber will be used for the am1bcc_at charge assignment method, the charges are calculated at the input geometry. + - OpenEye toolkit is required for am1bccelf10_oe charge assignment method and am1bcc_oe. + - The output SDF file will include software version metadata as a property for each ligand and will be named _.sdf + + """ + mols = [] + for input_path in input_dir.glob("*.sdf"): + # should be a single molecule per file + off_mol = toolkit.Molecule.from_file(input_path.as_posix(), allow_undefined_stereo=True) + mols.append(SmallMoleculeComponent.from_openff(off_mol)) + + # construct the toolkit backend + method_to_backend = { + "am1bcc_at": "ambertools", + "am1bcc_oe": "openeye", + "am1bccelf10_oe": "openeye", + "nagl_off": "rdkit" + } + backend = method_to_backend[charge_method] + + # convert the charge method to the expected format for openff + openff_charge_method = charge_method.split("_")[0] + + # we need to generate conformers for am1bccelf10_oe or use the input conformer for other methods which is the None case + generate_n_conformers = None if charge_method != "am1bccelf10_oe" else 500 + charged_ligands = [] + failed_molecules = [] + for mol in tqdm.tqdm(mols, desc="Generating charges", ncols=80): + try: + charged_molecule = assign_offmol_partial_charges( + offmol=mol.to_openff(), + overwrite=True, + method=openff_charge_method, + toolkit_backend=backend, + generate_n_conformers=generate_n_conformers, + nagl_model=nagl_model + ) + except Exception as e: + print(f"Failed to generate charges for molecule {mol.name} with error: {e}") + failed_molecules.append(mol) + continue + + charged_ligands.append(SmallMoleculeComponent.from_openff(charged_molecule)) + + # for each ligand stamp the provenance info as sdf property and write to output sdf + # generate the provenance info + provenance = { + "openfe_version": openfe.__version__, + "openff_toolkit_version": toolkit.__version__, + "rdkit_version": Chem.rdBase.rdkitVersion, + "charge_method": charge_method, + } + prov_nagl_model = None + if backend == "ambertools": + provenance["ambertools_version"] = get_ambertools_version() + + elif backend == "openeye": + from openeye import oeomega, oequacpac + provenance["oeomega"] = str(oeomega.OEOmegaGetVersion()) + provenance["oequacpac"] = str(oequacpac.OE_OEQUACPAC_VERSION) + elif backend == "rdkit" and charge_method == "nagl_off": + from openff import nagl + from openff.nagl_models import get_models_by_type + if nagl_model is None: + # get the latest production nagl model + prov_nagl_model = get_models_by_type(model_type="am1bcc", production_only=True)[-1].name + else: + prov_nagl_model = os.path.split(nagl_model) + provenance["nagl_version"] = str(nagl.__version__) + provenance["nagl_model"] = prov_nagl_model + + # construct the output path + method_to_name = { + "am1bcc_at": "antechamber_am1bcc", + "am1bccelf10_oe": "openeye_am1bccelf10", + "nagl_off": f"nagl_{prov_nagl_model}", + "am1bcc_oe": "openeye_am1bcc" + } + + output_path = output_dir / f"ligands_{method_to_name[charge_method]}.sdf" + with Chem.SDWriter(str(output_path)) as writer: + for ligand in charged_ligands: + rdkit_mol = ligand.to_rdkit() + # add software version metadata as sdf property + rdkit_mol.SetProp("charge_provenance", json.dumps(provenance)) + writer.write(rdkit_mol) + + for failed_mol in failed_molecules: + print(f"Failed molecules: {failed_mol.name}") + + +if __name__ == "__main__": + main() diff --git a/openfe_benchmarks/data/data_generation/generate_freesolv_exp_data.py b/openfe_benchmarks/data/data_generation/generate_freesolv_exp_data.py new file mode 100644 index 0000000..85781a5 --- /dev/null +++ b/openfe_benchmarks/data/data_generation/generate_freesolv_exp_data.py @@ -0,0 +1,52 @@ +import json +import requests +from openff.toolkit import Molecule +from openff.units import unit +from gufe.tokenization import JSON_HANDLER + +def main(): + """ + Extract the reference experimental solvation free energy data from the FreeSolv dataset and save it as a JSON file in a slightly different format with units. + + Notes + ----- + - to be consistent with the bfe files we use dg and uncertainty for the experimental data and its associated uncertainty. + - we store the original reference and notes for each entry, as well as the iupac name and the original smiles string. We also store the inchikey and inchi for each molecule to allow matching if we lose the name. + + """ + # tagged to version 0.52 + url = "https://raw.githubusercontent.com/MobleyLab/FreeSolv/refs/tags/v0.52/database.json" + response = requests.get(url) + data = response.json() + # water is the only solvent in the dataset + water = Molecule.from_smiles("O") + water_inchi = water.to_inchi(fixed_hydrogens=True) + water_inchikey = water.to_inchikey(fixed_hydrogens=True) + + ref_data = {} + for name, entry in data.items(): + # make the molecule from the provided smiles + off_mol = Molecule.from_smiles(entry["smiles"], allow_undefined_stereo=True) + # use the solute solvent names as the keys + ref_data[f"{name},water"] = { + "dg": entry["expt"] * unit.kilocalories_per_mole, + "uncertainty": entry["d_expt"] * unit.kilocalories_per_mole, + "reference": entry["expt_reference"], + "solute_iupac": entry["iupac"], + "notes": entry["notes"], + "solute_smiles": entry["smiles"], + # store extra identifiers which can be used to match the molecule if we lose the name + "solute_inchikey": off_mol.to_inchikey(fixed_hydrogens=True), + "solute_inchi": off_mol.to_inchi(fixed_hydrogens=True), + "solvent_smiles": "O", + "solvent_inchikey": water_inchikey, + "solvent_inchi": water_inchi, + } + + with open("experimental_solvation_free_energy_data.json", "w") as f: + json.dump(ref_data, f, cls=JSON_HANDLER.encoder, indent=4) + + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/openfe_benchmarks/tests/test_benchmark_index.py b/openfe_benchmarks/tests/test_benchmark_index.py index 92fb4aa..0690168 100644 --- a/openfe_benchmarks/tests/test_benchmark_index.py +++ b/openfe_benchmarks/tests/test_benchmark_index.py @@ -14,7 +14,8 @@ TAG_CHECKS = [ # Each tag should be represented here with necessary files. If no files are necessary, include an empty list. ("protein", ["protein.pdb"]), ("cofactor", ["cofactors.sdf"]), - ("bfe", ["experimental_binding_data.json"]) + ("bfe", ["experimental_binding_data.json"]), + ("sfe", ["experimental_solvation_free_energy_data.json"]) ]