diff --git a/README.md b/README.md
index b374bba5..14926694 100644
--- a/README.md
+++ b/README.md
@@ -165,6 +165,9 @@ Same as the above but initiates Zenodo DOIs. DOI http://dx.doi.org/10.5281/zenod
 **The changes made in the Version 0.5 and 0.51 updates are described in our recent FreeSolv update/mini-review paper in the [Journal of Chemical and Engineering Data](http://pubs.acs.org/doi/abs/10.1021/acs.jced.7b00104)**.
 
 ## Changes not yet in a formal release:
+- Remove redundant molecule mobley_4689084 (which duplicates  mobley_352111 had the same experimental value, and a calculated value within uncertainty) 
+- Add utility functionality to easily check for duplicates; rebuild database after removing above duplicate and checking for others
+- Update reference for calculated values to refer to the J Chem Engr Data reference.
 
 # Contributors
 
@@ -174,6 +177,7 @@ Same as the above but initiates Zenodo DOIs. DOI http://dx.doi.org/10.5281/zenod
 - The many people who contributed to the SAMPL challenges over the years and our early studies on hydration free energies, prior to construction of this database.
 - Guilherme Duarte Ramos Matos (UC Irvine)
 - Daisy Y. Kyu (UC Irvine)
+- Caitlin Bannan (UC Irvine)
 - John D. Chodera (MSKCC)
 - Michael R. Shirts (Colorado)
 - Hannes H. Loeffler (STFC Daresbury)
@@ -191,4 +195,4 @@ Same as the above but initiates Zenodo DOIs. DOI http://dx.doi.org/10.5281/zenod
 * (8) Mobley, D. L., Liu, S., Cerutti, D. S., Swope, W. C., & Rice, J. E. (2012). Alchemical prediction of hydration free energies for SAMPL.Journal of Computer-Aided Molecular Design,26(5), 551–562. doi:10.1007/s10822-011-9528-8
 * (9) Mobley, D. L., Wymer, K. L., Lim, N. M., Guthrie, J. P.  (2014) "Blind prediction of solvation free energies from the SAMPL4 challenge", Journal of Computer-Aided Molecular Design, 28:135-150 (2014).
 * (10) Mobley, D. L., and Guthrie, J. P., "FreeSolv: A database of experimental and calculated hydration free energies, with input files", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014)
-* (11) Duarte Ramos Matos, G. et al., "Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database", bioRxiv [10.1101/104281](https://doi.org/10.1101/104281)
+* (11) Duarte Ramos Matos, G. et al., "Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database", Journal of Chemical and Engineering Data 62(5):1559-1569 (2017) [10.1021/acs.jced.7b00104](https://doi.org/10.1021/acs.jced.7b00104)
diff --git a/amber.tar.gz b/amber.tar.gz
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diff --git a/charmm.tar.gz b/charmm.tar.gz
index ee294f13..78e07da4 100644
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diff --git a/database.json b/database.json
index f62db46e..9893bd80 100644
--- a/database.json
+++ b/database.json
@@ -1 +1 @@
-{"mobley_1636752": {"d_h_conf": 0.022435770142286173, "d_expt": 0.6, "iupac": "methanol", "calc_s (cal/mol.K)": -27.28594342520427, "d_vdw": 0.013, "d_calc": 0.017, "d_charging": 0.011, "calc_vdw": 1.65, "groups": ["primary alcohol"], "PubChemID": 887, "smiles": "CO", "d_calc_s (cal/mol.K)": 2.35769367994642, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.626304032224652, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methanol", "h_conf": 0.028144599471263517, "expt_h": "Not available", "expt": -5.1, "d_calc_h": 0.7027407772760846, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.491, "h_solv": -11.663557313556968, "d_h_solv": 0.703165437723642, "d_expt_h": "Not available", "calc_charging": -5.141, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6338073": {"d_h_conf": 0.08603181343266751, "d_expt": 0.42, "iupac": "terbutryn", "calc_s (cal/mol.K)": -68.30311096383419, "d_vdw": 0.039, "d_calc": 0.044, "d_charging": 0.021, "calc_vdw": 0.78, "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "PubChemID": 13450, "smiles": "CCNc1nc(nc(n1)SC)NC(C)(C)C", "d_calc_s (cal/mol.K)": 2.377559638241392, "expt_s (cal/K.mol)": "Not available", "calc_h": -29.635572533867162, "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."], "nickname": " terbutryn", "h_conf": 1.8132305591454752, "expt_h": "Not available", "expt": -6.68, "d_calc_h": 0.7075025335386759, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.271, "h_solv": -31.46283382598788, "d_h_solv": 0.7116210110749769, "d_expt_h": "Not available", "calc_charging": -10.051, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1858644": {"d_h_conf": 0.0569611535062699, "d_expt": 0.6, "iupac": "2-phenylethanol", "calc_s (cal/mol.K)": -42.2057679484869, "d_vdw": 0.027, "d_calc": 0.033, "d_charging": 0.018, "calc_vdw": 1.652, "groups": ["primary alcohol", "aromatic"], "PubChemID": 6054, "smiles": "c1ccc(cc1)CCO", "d_calc_s (cal/mol.K)": 2.350913110002309, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.86364971384137, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-phenylethanol", "h_conf": 1.1713267642190919, "expt_h": "Not available", "expt": -6.79, "d_calc_h": 0.7001474818901099, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.28, "h_solv": -19.036085117431092, "d_h_solv": 0.7022038357932759, "d_expt_h": "Not available", "calc_charging": -6.931, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9794857": {"d_h_conf": 0.048972087517473964, "d_expt": 0.6, "iupac": "2-methoxy-2-methyl-propane", "calc_s (cal/mol.K)": -39.52348582809619, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.009, "calc_vdw": 2.226, "groups": ["dialkyl ether"], "PubChemID": 15413, "smiles": "CC(C)(C)OC", "d_calc_s (cal/mol.K)": 2.3741906142889833, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.474927299646879, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methoxy-2-methyl-propane", "h_conf": 0.018022735867980554, "expt_h": "Not available", "expt": -2.21, "d_calc_h": 0.7073872782714059, "expt_reference": "10.1139/v91-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.691, "h_solv": -12.48161787174376, "d_h_solv": 0.7089638664400084, "d_expt_h": "Not available", "calc_charging": -2.917, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9029594": {"d_h_conf": 0.020397684753503304, "d_expt": 0.6, "iupac": "fluoromethane", "calc_s (cal/mol.K)": -23.244599123952398, "d_vdw": 0.013, "d_calc": 0.013, "d_charging": 0.004, "calc_vdw": 2.413, "groups": ["alkyl fluoride"], "PubChemID": 11638, "smiles": "CF", "d_calc_s (cal/mol.K)": 2.3794964491684665, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.0493772288064065, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " fluoromethane", "h_conf": 0.025539549755975006, "expt_h": "Not available", "expt": -0.22, "d_calc_h": 0.7093277494435626, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.881, "h_solv": -6.08529116366563, "d_h_solv": 0.7096089811578618, "d_expt_h": "Not available", "calc_charging": -1.533, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7860938": {"d_h_conf": 0.07272881114901628, "d_expt": 0.6, "iupac": "N-butylbutan-1-amine", "calc_s (cal/mol.K)": -53.971844896611906, "d_vdw": 0.03, "d_calc": 0.034, "d_charging": 0.015, "calc_vdw": 2.749, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "PubChemID": 8148, "smiles": "CCCCNCCCC", "d_calc_s (cal/mol.K)": 2.372850379567919, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.16770555592484, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-butylbutan-1-amine", "h_conf": 0.21085902910254847, "expt_h": "Not available", "expt": -3.24, "d_calc_h": 0.7066478672201147, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.076, "h_solv": -18.388047609123817, "d_h_solv": 0.7093590919111962, "d_expt_h": "Not available", "calc_charging": -4.825, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7977115": {"d_h_conf": 0.06031450798375075, "d_expt": 0.6, "iupac": "hexan-3-ol", "calc_s (cal/mol.K)": -43.29131686360472, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.013, "calc_vdw": 2.261, "groups": ["secondary alcohol"], "PubChemID": 12178, "smiles": "CCC[C@H](CC)O", "d_calc_s (cal/mol.K)": 2.3542622681097503, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.492306122883747, "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"], "nickname": " hexan-3-ol", "h_conf": 0.4360932363641927, "expt_h": "Not available", "expt": -4.06, "d_calc_h": 0.7013239710691908, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.585, "h_solv": -15.92783936529995, "d_h_solv": 0.7032725566904524, "d_expt_h": "Not available", "calc_charging": -4.846, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8337722": {"d_h_conf": 0.06794941894699791, "d_expt": 0.28, "iupac": "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol", "calc_s (cal/mol.K)": -49.66089616168016, "d_vdw": 0.033, "d_calc": 0.036, "d_charging": 0.013, "calc_vdw": 1.659, "groups": ["secondary alcohol"], "PubChemID": 16666, "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C", "d_calc_s (cal/mol.K)": 2.346315767783872, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.156396190604937, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " i-menthol", "h_conf": 0.13469026575137308, "expt_h": "Not available", "expt": -3.2, "d_calc_h": 0.6986271276621666, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.35, "h_solv": -18.296057810944117, "d_h_solv": 0.7017231869963193, "d_expt_h": "Not available", "calc_charging": -5.01, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3040612": {"d_h_conf": 0.05335184764210931, "d_expt": 0.1, "iupac": "1-ethyl-2-methylbenzene", "calc_s (cal/mol.K)": -38.01625939578224, "d_vdw": 0.029, "d_calc": 0.03, "d_charging": 0.01, "calc_vdw": 2.261, "groups": ["aromatic"], "PubChemID": 11903, "smiles": "CCc1ccccc1C", "d_calc_s (cal/mol.K)": 2.391556100758427, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.095547738852474, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-ethyl-2-methylbenzene", "h_conf": 0.12202607165927185, "expt_h": "Not available", "expt": -0.85, "d_calc_h": 0.71241107343806, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.761, "h_solv": -12.211834134137115, "d_h_solv": 0.7141335576141333, "d_expt_h": "Not available", "calc_charging": -3.021, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_9434451": {"d_h_conf": 0.03676542744994474, "d_expt": 0.6, "iupac": "2-bromopropane", "calc_s (cal/mol.K)": -31.04976845398057, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.004, "calc_vdw": 1.718, "groups": ["alkyl bromide"], "PubChemID": 6358, "smiles": "CC(C)Br", "d_calc_s (cal/mol.K)": 2.3720724768848496, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.809488464554306, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-bromopropane", "h_conf": 0.010280535403043217, "expt_h": "Not available", "expt": -0.48, "d_calc_h": 0.7068911477604055, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.448, "h_solv": -8.813717180380724, "d_h_solv": 0.7078554386877853, "d_expt_h": "Not available", "calc_charging": -1.269, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5600967": {"d_h_conf": 0.0643359492846861, "d_expt": 0.6, "iupac": "4-methoxy-N,N-dimethyl-benzamide", "calc_s (cal/mol.K)": -50.23137561671337, "d_vdw": 0.034, "d_calc": 0.037, "d_charging": 0.016, "calc_vdw": 1.187, "groups": ["alkyl aryl ether", "tertiary carboxylic acid amide", "aromatic"], "PubChemID": 81713, "smiles": "CN(C)C(=O)c1ccc(cc1)OC", "d_calc_s (cal/mol.K)": 2.3868021637329053, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.60148464012309, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methoxy-N,N-dimethyl-benzamide", "h_conf": 0.2910607906529807, "expt_h": "Not available", "expt": -11.01, "d_calc_h": 0.7106625312359768, "expt_reference": "10.1139/v92-210", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.625, "h_solv": -24.89513456960363, "d_h_solv": 0.7134503138777722, "d_expt_h": "Not available", "calc_charging": -10.812, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2183616": {"d_h_conf": 0.06316528793024884, "d_expt": 0.6, "iupac": "sec-butylbenzene", "calc_s (cal/mol.K)": -41.49082396383355, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.01, "calc_vdw": 2.622, "groups": ["aromatic"], "PubChemID": 8680, "smiles": "CC[C@H](C)c1ccccc1", "d_calc_s (cal/mol.K)": 2.40113691694506, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.590489164816972, "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"], "nickname": " sec-butylbenzene", "h_conf": 0.2621951041055432, "expt_h": "Not available", "expt": -0.45, "d_calc_h": 0.7151834294822039, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.22, "h_solv": -12.868918798151117, "d_h_solv": 0.7169938862868135, "d_expt_h": "Not available", "calc_charging": -2.841, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7157427": {"d_h_conf": 0.061844813936279934, "d_expt": 0.6, "iupac": "1-chloroheptane", "calc_s (cal/mol.K)": -40.2246311864276, "d_vdw": 0.029, "d_calc": 0.029, "d_charging": 0.004, "calc_vdw": 2.663, "groups": ["alkyl chloride"], "PubChemID": 12371, "smiles": "CCCCCCCCl", "d_calc_s (cal/mol.K)": 2.3299019965075787, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.525973788233387, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chloroheptane", "h_conf": 0.193492427301515, "expt_h": "Not available", "expt": 0.29, "d_calc_h": 0.694054684422736, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.467, "h_solv": -10.714252487183023, "d_h_solv": 0.6959917196908658, "d_expt_h": "Not available", "calc_charging": -1.196, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3775790": {"d_h_conf": 0.04087932978652442, "d_expt": 0.6, "iupac": "1-methylpyrrole", "calc_s (cal/mol.K)": -37.15999354434169, "d_vdw": 0.021, "d_calc": 0.024, "d_charging": 0.011, "calc_vdw": 1.442, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7304, "smiles": "Cn1cccc1", "d_calc_s (cal/mol.K)": 2.3786595897819516, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.453252075245473, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylpyrrole", "h_conf": 0.0734635104170944, "expt_h": "Not available", "expt": -2.89, "d_calc_h": 0.7087911474764845, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.374, "h_solv": -13.523307452554906, "d_h_solv": 0.7099470320034832, "d_expt_h": "Not available", "calc_charging": -3.816, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4039055": {"d_h_conf": 0.044440928231084934, "d_expt": 0.55, "iupac": "5-bromouracil", "calc_s (cal/mol.K)": -48.56467782161498, "d_vdw": 0.025, "d_calc": 0.032, "d_charging": 0.02, "calc_vdw": -1.584, "groups": ["aryl bromide", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 5802, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)Br", "d_calc_s (cal/mol.K)": 2.370494509676539, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.777558692514503, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 5-bromouracil", "h_conf": 0.2173669969903402, "expt_h": "Not available", "expt": -18.17, "d_calc_h": 0.706038136799485, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -17.298, "h_solv": -32.00347274746328, "d_h_solv": 0.7074247662527019, "d_expt_h": "Not available", "calc_charging": -15.715, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_2279874": {"d_h_conf": 0.05807076974055633, "d_expt": 0.6, "iupac": "trimethoxymethane", "calc_s (cal/mol.K)": -41.50665008186731, "d_vdw": 0.024, "d_calc": 0.032, "d_charging": 0.021, "calc_vdw": 1.511, "groups": ["orthocarboxylic acid derivative", "orthoester"], "PubChemID": 9005, "smiles": "COC(OC)OC", "d_calc_s (cal/mol.K)": 2.3335031188335993, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.000207721908737, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " trimethoxymethane", "h_conf": 1.3312530461551952, "expt_h": "Not available", "expt": -4.42, "d_calc_h": 0.694997651775383, "expt_reference": "10.1039/F19736901577", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.625, "h_solv": -18.335598309115166, "d_h_solv": 0.6973895059353286, "d_expt_h": "Not available", "calc_charging": -6.136, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4587267": {"d_h_conf": 0.1282529144991758, "d_expt": 0.32, "iupac": "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol", "calc_s (cal/mol.K)": -53.81649139821216, "d_vdw": 0.031, "d_calc": 0.085, "d_charging": 0.079, "calc_vdw": -0.403, "groups": ["primary alcohol", "secondary alcohol", "1,2-diol"], "PubChemID": 6251, "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O", "d_calc_s (cal/mol.K)": 2.3481244770815373, "expt_s (cal/K.mol)": "Not available", "calc_h": -34.207386910376954, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " mannitol", "h_conf": 10.483382657632589, "expt_h": "Not available", "expt": -23.62, "d_calc_h": 0.6949141290014836, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -18.162, "h_solv": -44.69312243085486, "d_h_solv": 0.7047755456817006, "d_expt_h": "Not available", "calc_charging": -17.759, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2607611": {"d_h_conf": 0.06822540637569727, "d_expt": 0.6, "iupac": "hexyl acetate", "calc_s (cal/mol.K)": -47.729102832570646, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 2.422, "groups": ["carboxylic acid ester"], "PubChemID": 8908, "smiles": "CCCCCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3760393036094416, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.449432009530938, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexyl acetate", "h_conf": 0.2005252840760853, "expt_h": "Not available", "expt": -2.26, "d_calc_h": 0.7076470849004145, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.219, "h_solv": -16.65161603412483, "d_h_solv": 0.7103170359577756, "d_expt_h": "Not available", "calc_charging": -4.642, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3546460": {"d_h_conf": 0.06500683078622593, "d_expt": 0.6, "iupac": "hexan-1-ol", "calc_s (cal/mol.K)": -41.09432475761182, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 2.15, "groups": ["primary alcohol"], "PubChemID": 8103, "smiles": "CCCCCCO", "d_calc_s (cal/mol.K)": 2.3456544024194628, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.252272926481965, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexan-1-ol", "h_conf": 0.2387765673481169, "expt_h": "Not available", "expt": -4.4, "d_calc_h": 0.6987553346793589, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.0, "h_solv": -15.501638558219138, "d_h_solv": 0.7011582320956163, "d_expt_h": "Not available", "calc_charging": -5.15, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3690931": {"d_h_conf": 0.06462678771832416, "d_expt": 0.6, "iupac": "propyl butanoate", "calc_s (cal/mol.K)": -44.91483996633134, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.383, "groups": ["carboxylic acid ester"], "PubChemID": 7770, "smiles": "CCCC(=O)OCCC", "d_calc_s (cal/mol.K)": 2.364072095651092, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.14535953596169, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propyl butanoate", "h_conf": 0.33681792075401007, "expt_h": "Not available", "expt": -2.28, "d_calc_h": 0.704166058166636, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.754, "h_solv": -16.495356464938347, "d_h_solv": 0.7069094382747564, "d_expt_h": "Not available", "calc_charging": -5.137, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_778352": {"d_h_conf": 0.04674468955812123, "d_expt": 0.6, "iupac": "2-methylbut-2-ene", "calc_s (cal/mol.K)": -31.122996749036716, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 2.821, "groups": ["alkene"], "PubChemID": 10553, "smiles": "CC=C(C)C", "d_calc_s (cal/mol.K)": 2.3620818873624927, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.007321480725295, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylbut-2-ene", "h_conf": 0.08741220753805219, "expt_h": "Not available", "expt": 1.31, "d_calc_h": 0.7038790401775735, "expt_reference": "10.1021/jp0264477", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.272, "h_solv": -7.090854764641281, "d_h_solv": 0.7054418876028137, "d_expt_h": "Not available", "calc_charging": -0.549, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9733743": {"d_h_conf": 0.05258612887180824, "d_expt": 0.6, "iupac": "butan-1-amine", "calc_s (cal/mol.K)": -37.38046052735305, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.013, "calc_vdw": 1.964, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8007, "smiles": "CCCCN", "d_calc_s (cal/mol.K)": 2.3766376364016746, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.105984306230312, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butan-1-amine", "h_conf": 0.4308203516100891, "expt_h": "Not available", "expt": -4.24, "d_calc_h": 0.7081533601097936, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.961, "h_solv": -14.528375254823787, "d_h_solv": 0.7096933117407539, "d_expt_h": "Not available", "calc_charging": -4.925, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2501588": {"d_h_conf": 0.08744683713143508, "d_expt": 1.37, "iupac": "profluralin", "calc_s (cal/mol.K)": -51.23705509276994, "d_vdw": 0.045, "d_calc": 0.045, "d_charging": 0.007, "calc_vdw": 1.526, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "PubChemID": 33500, "smiles": "CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.394331833224718, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.232327975909357, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " profluralin", "h_conf": 0.7198594467755757, "expt_h": "Not available", "expt": -2.45, "d_calc_h": 0.7124502989030727, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.956, "h_solv": -17.962485196752223, "d_h_solv": 0.7174175957218168, "d_expt_h": "Not available", "calc_charging": -3.482, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_7859387": {"d_h_conf": 0.06496480496582033, "d_expt": 0.6, "iupac": "heptanal", "calc_s (cal/mol.K)": -42.142660541411075, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.01, "calc_vdw": 2.37, "groups": ["aldehyde"], "PubChemID": 8130, "smiles": "CCCCCCC=O", "d_calc_s (cal/mol.K)": 2.3842727314358596, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.268834240421711, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptanal", "h_conf": 0.23278234220589436, "expt_h": "Not available", "expt": -2.67, "d_calc_h": 0.7102791406333978, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.704, "h_solv": -15.502075749069576, "d_h_solv": 0.7123956826299436, "d_expt_h": "Not available", "calc_charging": -5.073, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4845722": {"d_h_conf": 0.044998098519279, "d_expt": 1.16, "iupac": "hexachlorobenzene", "calc_s (cal/mol.K)": -42.20325854106275, "d_vdw": 0.035, "d_calc": 0.035, "d_charging": 0.001, "calc_vdw": 0.58, "groups": ["aryl chloride", "aromatic"], "PubChemID": 8370, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.380610740961078, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.20390153401786, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexachlorobenzene", "h_conf": 0.11628752677422186, "expt_h": "Not available", "expt": -2.33, "d_calc_h": 0.7089156226470639, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.379, "h_solv": -12.324150857546764, "d_h_solv": 0.7103714697334738, "d_expt_h": "Not available", "calc_charging": -0.201, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_6794076": {"d_h_conf": 0.049392808024906816, "d_expt": 0.6, "iupac": "1-(4-pyridyl)ethanone", "calc_s (cal/mol.K)": -42.83862646944677, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.014, "calc_vdw": 0.842, "groups": ["ketone", "aromatic", "heterocyclic"], "PubChemID": 14282, "smiles": "CC(=O)c1ccncc1", "d_calc_s (cal/mol.K)": 2.357592351885791, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.338336481865554, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-(4-pyridyl)ethanone", "h_conf": 0.23277065447144293, "expt_h": "Not available", "expt": -7.62, "d_calc_h": 0.7023176828103717, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.566, "h_solv": -20.570340308513686, "d_h_solv": 0.7040328554550832, "d_expt_h": "Not available", "calc_charging": -8.407, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7295828": {"d_h_conf": 0.050546501244042516, "d_expt": 0.6, "iupac": "anisole", "calc_s (cal/mol.K)": -37.59965873030473, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.009, "calc_vdw": 1.674, "groups": ["alkyl aryl ether", "aromatic"], "PubChemID": 7519, "smiles": "COc1ccccc1", "d_calc_s (cal/mol.K)": 2.3662888845635153, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.528338250440356, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " anisole", "h_conf": 0.08750220438863861, "expt_h": "Not available", "expt": -2.45, "d_calc_h": 0.7050297814471905, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.318, "h_solv": -13.628136184397356, "d_h_solv": 0.70668186531682, "d_expt_h": "Not available", "calc_charging": -3.992, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3211679": {"d_h_conf": 0.047489673814045404, "d_expt": 0.1, "iupac": "cyclohexene", "calc_s (cal/mol.K)": -34.0180089491165, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 1.7, "groups": ["alkene"], "PubChemID": 8079, "smiles": "C1CCC=CC1", "d_calc_s (cal/mol.K)": 2.3688718179150956, "expt_s (cal/K.mol)": -35.55931268, "calc_h": -8.967469368179081, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohexene", "h_conf": 0.17326834493633866, "expt_h": -8.334139219999999, "expt": 0.14, "d_calc_h": 0.7059045353452799, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": 2.46893198, "calc": 1.175, "h_solv": -9.151829712837973, "d_h_solv": 0.7074702131165872, "d_expt_h": 0.7170179999999999, "calc_charging": -0.525, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_2881590": {"d_h_conf": 0.05133369932182643, "d_expt": 0.1, "iupac": "isobutyl nitrate", "calc_s (cal/mol.K)": -39.12525096666108, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.007, "calc_vdw": 0.741, "groups": ["nitrate"], "PubChemID": 10974, "smiles": "CC(C)CO[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3690347069557376, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.50019357571, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isobutyl nitrate", "h_conf": 0.13717181208917928, "expt_h": "Not available", "expt": -1.88, "d_calc_h": 0.705849004243004, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.835, "h_solv": -13.639643205995485, "d_h_solv": 0.7076449390235446, "d_expt_h": "Not available", "calc_charging": -2.575, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_4219614": {"d_h_conf": 0.04455104173354491, "d_expt": 0.6, "iupac": "1,2,3,4-tetrachlorobenzene", "calc_s (cal/mol.K)": -37.92178193187053, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.004, "calc_vdw": 0.934, "groups": ["aryl chloride", "aromatic"], "PubChemID": 12463, "smiles": "c1cc(c(c(c1Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.359477388809109, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.610379282987196, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3,4-tetrachlorobenzene", "h_conf": 0.1940181778023469, "expt_h": "Not available", "expt": -1.34, "d_calc_h": 0.7028382136900958, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.304, "h_solv": -11.808725180966464, "d_h_solv": 0.7042716150916396, "d_expt_h": "Not available", "calc_charging": -1.237, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1905088": {"d_h_conf": 0.047857358786621305, "d_expt": 0.2, "iupac": "benzyl bromide", "calc_s (cal/mol.K)": -37.58774413422042, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.009, "calc_vdw": 1.448, "groups": ["alkyl bromide", "aromatic"], "PubChemID": 7498, "smiles": "c1ccc(cc1)CBr", "d_calc_s (cal/mol.K)": 2.342617007473053, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.059785913617816, "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"], "nickname": " benzyl bromide", "h_conf": 0.06230557005181656, "expt_h": "Not available", "expt": -2.38, "d_calc_h": 0.6978897933646147, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.853, "h_solv": -13.12684749111509, "d_h_solv": 0.6995589147969852, "d_expt_h": "Not available", "calc_charging": -3.301, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_2693089": {"d_h_conf": 0.0618026216543514, "d_expt": 0.6, "iupac": "2-isobutylpyrazine", "calc_s (cal/mol.K)": -45.03107523460596, "d_vdw": 0.03, "d_calc": 0.033, "d_charging": 0.014, "calc_vdw": 1.42, "groups": ["aromatic", "heterocyclic"], "PubChemID": 34591, "smiles": "CC(C)Cc1cnccn1", "d_calc_s (cal/mol.K)": 2.378677406172319, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.921015081197766, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-isobutylpyrazine", "h_conf": 0.31098834579558743, "expt_h": "Not available", "expt": -5.04, "d_calc_h": 0.7084344890112808, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.495, "h_solv": -19.23233309511718, "d_h_solv": 0.7109628281156714, "d_expt_h": "Not available", "calc_charging": -6.915, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6266306": {"d_h_conf": 0.07320521267202869, "d_expt": 0.6, "iupac": "azetidine", "calc_s (cal/mol.K)": -36.4777331231499, "d_vdw": 0.018, "d_calc": 0.021, "d_charging": 0.012, "calc_vdw": 1.666, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "PubChemID": 10422, "smiles": "C1CNC1", "d_calc_s (cal/mol.K)": 2.3800984043443045, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.736836130667143, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " azetidine", "h_conf": 0.02352164714005485, "expt_h": "Not available", "expt": -5.56, "d_calc_h": 0.7093155442853436, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.861, "h_solv": -14.756544754742077, "d_h_solv": 0.7086883879803011, "d_expt_h": "Not available", "calc_charging": -5.526, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7099614": {"d_h_conf": 0.03260281469171744, "d_expt": 0.6, "iupac": "3-chloroprop-1-ene", "calc_s (cal/mol.K)": -25.98133311615207, "d_vdw": 0.019, "d_calc": 0.02, "d_charging": 0.004, "calc_vdw": 2.346, "groups": ["alkyl chloride", "alkene"], "PubChemID": 7850, "smiles": "C=CCCl", "d_calc_s (cal/mol.K)": 2.357155854537707, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.802334468580739, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-chloroprop-1-ene", "h_conf": 0.0728377361825005, "expt_h": "Not available", "expt": -0.57, "d_calc_h": 0.7025013787453018, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.944, "h_solv": -6.882095024758473, "d_h_solv": 0.7033399919552988, "d_expt_h": "Not available", "calc_charging": -1.402, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2763835": {"d_h_conf": 0.05289251999976181, "d_expt": 0.6, "iupac": "ethoxybenzene", "calc_s (cal/mol.K)": -39.0775172324021, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 1.881, "groups": ["alkyl aryl ether", "aromatic"], "PubChemID": 7674, "smiles": "CCOc1ccccc1", "d_calc_s (cal/mol.K)": 2.4214926889642325, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.904961762840685, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethoxybenzene", "h_conf": 0.03858598807235116, "expt_h": "Not available", "expt": -2.22, "d_calc_h": 0.7214248805739337, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.254, "h_solv": -13.939575730297781, "d_h_solv": 0.7233100788710358, "d_expt_h": "Not available", "calc_charging": -4.136, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8772587": {"d_h_conf": 0.046550022846128795, "d_expt": 0.6, "iupac": "1-iodobutane", "calc_s (cal/mol.K)": -35.58370182913612, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.005, "calc_vdw": 1.741, "groups": ["alkyl iodide"], "PubChemID": 10962, "smiles": "CCCCI", "d_calc_s (cal/mol.K)": 2.3179723566243875, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.832280700356932, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-iodobutane", "h_conf": 0.13141435595705167, "expt_h": "Not available", "expt": -0.25, "d_calc_h": 0.6906511346807979, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.223, "h_solv": -10.965679996180281, "d_h_solv": 0.6920425584440973, "d_expt_h": "Not available", "calc_charging": -1.963, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4193752": {"d_h_conf": 0.04722950712927722, "d_expt": 0.6, "iupac": "nitrobenzene", "calc_s (cal/mol.K)": -36.074642984144916, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.008, "calc_vdw": 0.253, "groups": ["nitro", "aromatic"], "PubChemID": 7416, "smiles": "c1ccc(cc1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3643007269985286, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.215654805722806, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nitrobenzene", "h_conf": 0.23148681238550806, "expt_h": "Not available", "expt": -4.12, "d_calc_h": 0.7044366089905433, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.46, "h_solv": -14.440919995591884, "d_h_solv": 0.7060670172856713, "d_expt_h": "Not available", "calc_charging": -3.713, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7378987": {"d_h_conf": 0.06449617615497567, "d_expt": 0.74, "iupac": "caffeine", "calc_s (cal/mol.K)": -61.70607467820855, "d_vdw": 0.032, "d_calc": 0.039, "d_charging": 0.022, "calc_vdw": -1.775, "groups": ["oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 2519, "smiles": "Cn1cnc2c1c(=O)n(c(=O)n2C)C", "d_calc_s (cal/mol.K)": 2.3651168201174233, "expt_s (cal/K.mol)": "Not available", "calc_h": -36.01866616530788, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " caffeine", "h_conf": 0.48925114678057313, "expt_h": "Not available", "expt": -12.64, "d_calc_h": 0.7040802746492362, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -17.621, "h_solv": -36.500792489037934, "d_h_solv": 0.7068826897136027, "d_expt_h": "Not available", "calc_charging": -15.845, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_5123639": {"d_h_conf": 0.07699969749096729, "d_expt": 0.6, "iupac": "4-methylpentan-2-ol", "calc_s (cal/mol.K)": -45.24121564689071, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.013, "calc_vdw": 2.252, "groups": ["secondary alcohol"], "PubChemID": 7910, "smiles": "C[C@H](CC(C)C)O", "d_calc_s (cal/mol.K)": 2.3653825503583694, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.395668445120464, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylpentan-2-ol", "h_conf": 0.02910479679155359, "expt_h": "Not available", "expt": -3.73, "d_calc_h": 0.7046423031921584, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.907, "h_solv": -16.441999070775854, "d_h_solv": 0.7052449542442963, "d_expt_h": "Not available", "calc_charging": -5.159, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1923244": {"d_h_conf": 0.04751229852650497, "d_expt": 0.2, "iupac": "n-butane", "calc_s (cal/mol.K)": -30.255835684600214, "d_vdw": 0.021, "d_calc": 0.021, "d_charging": 0.0, "calc_vdw": 2.577, "groups": [""], "PubChemID": 7843, "smiles": "CCCC", "d_calc_s (cal/mol.K)": 2.3619500402635616, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.432777409363553, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " n-butane", "h_conf": 0.11455824239185712, "expt_h": "Not available", "expt": 2.1, "d_calc_h": 0.7039022204408439, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.588, "h_solv": -6.5463542739786975, "d_h_solv": 0.7051887328961222, "d_expt_h": "Not available", "calc_charging": 0.011, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_628951": {"d_h_conf": 0.060480692332995946, "d_expt": 0.12, "iupac": "1,3-dichloro-2-(2,6-dichlorophenyl)benzene", "calc_s (cal/mol.K)": -43.96098920874524, "d_vdw": 0.039, "d_calc": 0.039, "d_charging": 0.007, "calc_vdw": 2.06, "groups": ["aryl chloride", "aromatic"], "PubChemID": 27588, "smiles": "c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.407799437877417, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.332968932587391, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2',6,6'-tetrachlorobiphenyl", "h_conf": 0.27720969327418254, "expt_h": "Not available", "expt": -2.28, "d_calc_h": 0.7168252583325555, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.226, "h_solv": -14.61459863128336, "d_h_solv": 0.7192822893598042, "d_expt_h": "Not available", "calc_charging": -3.287, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1733799": {"d_h_conf": 0.04333369520303664, "d_expt": 0.83, "iupac": "4-bromophenol", "calc_s (cal/mol.K)": -36.80285309755883, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.014, "calc_vdw": 0.716, "groups": ["phenol or hydroxyhetarene", "aryl bromide", "aromatic"], "PubChemID": 7808, "smiles": "c1cc(ccc1O)Br", "d_calc_s (cal/mol.K)": 2.3917846751395277, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.805770651037164, "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"], "nickname": " 4-bromophenol", "h_conf": -0.009034155864258719, "expt_h": "Not available", "expt": -5.85, "d_calc_h": 0.7125206867914515, "expt_reference": "10.1039/J29710000533 and 10.1007/BF00646936", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.833, "h_solv": -16.800700419692276, "d_h_solv": 0.7138900134175485, "d_expt_h": "Not available", "calc_charging": -6.549, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1944394": {"d_h_conf": 0.08733612103057314, "d_expt": 0.62, "iupac": "[2-benzhydryloxyethyl]-dimethyl-amine", "calc_s (cal/mol.K)": -72.33736580040379, "d_vdw": 0.041, "d_calc": 0.061, "d_charging": 0.045, "calc_vdw": 2.48, "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "aromatic"], "PubChemID": 3100, "smiles": "CN(C)CCOC(c1ccccc1)c2ccccc2", "d_calc_s (cal/mol.K)": 2.3922056946742685, "expt_s (cal/K.mol)": "Not available", "calc_h": -29.44038561339039, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " benadryl", "h_conf": 1.238248485983981, "expt_h": "Not available", "expt": -9.34, "d_calc_h": 0.7106228071874006, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.873, "h_solv": -30.68174577549064, "d_h_solv": 0.7153779540632856, "d_expt_h": "Not available", "calc_charging": -10.353, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2364370": {"d_h_conf": 0.054305723046802507, "d_expt": 0.6, "iupac": "butyl acetate", "calc_s (cal/mol.K)": -41.4124105518706, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 2.088, "groups": ["carboxylic acid ester"], "PubChemID": 31272, "smiles": "CCCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3399931331962978, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.753110206040219, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butyl acetate", "h_conf": 0.19361657768732926, "expt_h": "Not available", "expt": -2.64, "d_calc_h": 0.6970659707008774, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.406, "h_solv": -15.964332543601396, "d_h_solv": 0.6989448806637218, "d_expt_h": "Not available", "calc_charging": -5.494, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6359156": {"d_h_conf": 0.061166110689723475, "d_expt": 0.1, "iupac": "1,4-dichloro-2-phenyl-benzene", "calc_s (cal/mol.K)": -44.77026816770986, "d_vdw": 0.034, "d_calc": 0.035, "d_charging": 0.009, "calc_vdw": 1.62, "groups": ["aryl chloride", "aromatic"], "PubChemID": 36980, "smiles": "c1ccc(cc1)c2cc(ccc2Cl)Cl", "d_calc_s (cal/mol.K)": 2.382790317290633, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.251255454202692, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dichloro-2-phenyl-benzene", "h_conf": 0.09362714049186269, "expt_h": "Not available", "expt": -2.46, "d_calc_h": 0.7095662541200022, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.903, "h_solv": -15.34622372103266, "d_h_solv": 0.7121087117325571, "d_expt_h": "Not available", "calc_charging": -3.523, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_4893032": {"d_h_conf": 0.04834483253420674, "d_expt": 0.6, "iupac": "pentanenitrile", "calc_s (cal/mol.K)": -37.91035091150792, "d_vdw": 0.023, "d_calc": 0.024, "d_charging": 0.007, "calc_vdw": 1.5, "groups": ["carbonitrile"], "PubChemID": 8061, "smiles": "CCCCC#N", "d_calc_s (cal/mol.K)": 2.381893485334317, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.449971124266085, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentanenitrile", "h_conf": 0.10694944273850941, "expt_h": "Not available", "expt": -3.52, "d_calc_h": 0.7097558852608932, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.147, "h_solv": -13.54937807942058, "d_h_solv": 0.7109520404684957, "d_expt_h": "Not available", "calc_charging": -3.647, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1139153": {"d_h_conf": 0.24485569078285158, "d_expt": 0.6, "iupac": "2,2,4-trimethylpentane", "calc_s (cal/mol.K)": -33.15112862181413, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.0, "calc_vdw": 2.529, "groups": [""], "PubChemID": 10907, "smiles": "CC(C)CC(C)(C)C", "d_calc_s (cal/mol.K)": 2.381752882390268, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.342008998593883, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2,4-trimethylpentane", "h_conf": 0.2775964974656696, "expt_h": "Not available", "expt": 2.89, "d_calc_h": 0.7094856428326158, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.542, "h_solv": -7.619709211116982, "d_h_solv": 0.749595956599433, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_299266": {"d_h_conf": 0.0381276203263602, "d_expt": 0.6, "iupac": "2-methylprop-1-ene", "calc_s (cal/mol.K)": -26.72745527441492, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.003, "calc_vdw": 2.768, "groups": ["alkene"], "PubChemID": 8255, "smiles": "CC(=C)C", "d_calc_s (cal/mol.K)": 2.366825554652745, "expt_s (cal/K.mol)": "Not available", "calc_h": -5.641790790066807, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylprop-1-ene", "h_conf": 0.041177150803867336, "expt_h": "Not available", "expt": 1.16, "d_calc_h": 0.7053855632008236, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.327, "h_solv": -5.679980963455075, "d_h_solv": 0.7064600727735801, "d_expt_h": "Not available", "calc_charging": -0.441, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3359593": {"d_h_conf": 0.09139011940783417, "d_expt": 0.18, "iupac": "4-propylguaiacol", "calc_s (cal/mol.K)": -46.93007113352674, "d_vdw": 0.032, "d_calc": 0.046, "d_charging": 0.033, "calc_vdw": 1.862, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "PubChemID": 17739, "smiles": "CCCc1ccc(c(c1)OC)O", "d_calc_s (cal/mol.K)": 2.362237824241291, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.119200708460994, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-propylguaiacol", "h_conf": 1.2821605428359628, "expt_h": "Not available", "expt": -5.26, "d_calc_h": 0.7027974036667848, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.127, "h_solv": -19.410391012815577, "d_h_solv": 0.7085783908444186, "d_expt_h": "Not available", "calc_charging": -5.989, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3452749": {"d_h_conf": 0.05391339994160683, "d_expt": 0.6, "iupac": "1,2,3-trimethylbenzene", "calc_s (cal/mol.K)": -41.84141602414438, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.009, "calc_vdw": 2.186, "groups": ["aromatic"], "PubChemID": 10686, "smiles": "Cc1cccc(c1C)C", "d_calc_s (cal/mol.K)": 2.3227384505105197, "expt_s (cal/K.mol)": -36.10424636, "calc_h": -13.358018187598645, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3-trimethylbenzene", "h_conf": 0.16309685543544936, "expt_h": -9.980890559999999, "expt": -1.21, "d_calc_h": 0.6919170038314083, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 1.61568056, "calc": -0.883, "h_solv": -13.519181234231018, "d_h_solv": 0.6938746555816118, "d_expt_h": 0.478012, "calc_charging": -3.069, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_7150646": {"d_h_conf": 0.04238639435941172, "d_expt": 0.6, "iupac": "1,4-dibromobenzene", "calc_s (cal/mol.K)": -37.045702442319865, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.005, "calc_vdw": 0.602, "groups": ["aryl bromide", "aromatic"], "PubChemID": 7804, "smiles": "c1cc(ccc1Br)Br", "d_calc_s (cal/mol.K)": 2.388706923463959, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.136176183177668, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dibromobenzene", "h_conf": 0.0762742406071852, "expt_h": "Not available", "expt": -2.3, "d_calc_h": 0.7116423437526422, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.091, "h_solv": -12.210208279009475, "d_h_solv": 0.7129798586333637, "d_expt_h": "Not available", "calc_charging": -1.694, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6917738": {"d_h_conf": 0.05818326047816726, "d_expt": 0.6, "iupac": "2-methoxyethanamine", "calc_s (cal/mol.K)": -37.42886094970948, "d_vdw": 0.021, "d_calc": 0.028, "d_charging": 0.018, "calc_vdw": 1.554, "groups": ["dialkyl ether", "primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8018, "smiles": "COCCN", "d_calc_s (cal/mol.K)": 2.331634076711409, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.18641489215588, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methoxyethanamine", "h_conf": 0.965398947136683, "expt_h": "Not available", "expt": -6.55, "d_calc_h": 0.6946125856787178, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.027, "h_solv": -17.153246314298332, "d_h_solv": 0.6967459312646774, "d_expt_h": "Not available", "calc_charging": -6.58, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4035953": {"d_h_conf": 0.04898218371754808, "d_expt": 0.2, "iupac": "o-cresol", "calc_s (cal/mol.K)": -38.33847459184393, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.015, "calc_vdw": 1.516, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 335, "smiles": "Cc1ccccc1O", "d_calc_s (cal/mol.K)": 2.3655057749847193, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.506616199558266, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " o-cresol", "h_conf": 0.1805022063044748, "expt_h": "Not available", "expt": -5.9, "d_calc_h": 0.7046790737140801, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.076, "h_solv": -16.68615042842742, "d_h_solv": 0.7063676319233904, "d_expt_h": "Not available", "calc_charging": -6.592, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_6911232": {"d_h_conf": 0.04054587601698163, "d_expt": 0.6, "iupac": "methoxyethane", "calc_s (cal/mol.K)": -32.91796980430528, "d_vdw": 0.019, "d_calc": 0.021, "d_charging": 0.008, "calc_vdw": 2.077, "groups": ["dialkyl ether"], "PubChemID": 10903, "smiles": "CCOC", "d_calc_s (cal/mol.K)": 2.368027980969948, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.524492697153619, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methoxyethane", "h_conf": 0.041175765154955746, "expt_h": "Not available", "expt": -2.1, "d_calc_h": 0.7057151626581158, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.71, "h_solv": -10.57108807732152, "d_h_solv": 0.706843323726504, "d_expt_h": "Not available", "calc_charging": -2.787, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7415647": {"d_h_conf": 0.0639997344452773, "d_expt": 0.6, "iupac": "N,N-dimethyl-4-nitro-benzamide", "calc_s (cal/mol.K)": -50.17412519512098, "d_vdw": 0.033, "d_calc": 0.036, "d_charging": 0.014, "calc_vdw": -0.258, "groups": ["tertiary carboxylic acid amide", "nitro", "aromatic"], "PubChemID": 138975, "smiles": "CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.35909509545846, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.99541542692532, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-dimethyl-4-nitro-benzamide", "h_conf": 0.38571567512174576, "expt_h": "Not available", "expt": -11.95, "d_calc_h": 0.7024423119767174, "expt_reference": "10.1139/v92-210", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.036, "h_solv": -25.40055339891036, "d_h_solv": 0.7049539222086361, "d_expt_h": "Not available", "calc_charging": -9.777, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_352111": {"d_h_conf": 0.07251489036927992, "d_expt": 0.6, "iupac": "2-acetoxyethyl acetate", "calc_s (cal/mol.K)": -44.065956361925515, "d_vdw": 0.028, "d_calc": 0.035, "d_charging": 0.021, "calc_vdw": 1.283, "groups": ["carboxylic acid ester"], "PubChemID": 8121, "smiles": "CC(=O)OCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.345985199347815, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.43026488930809, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-acetoxyethyl acetate", "h_conf": 0.8975011825932583, "expt_h": "Not available", "expt": -6.34, "d_calc_h": 0.6985792571741423, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.292, "h_solv": -22.333921648376055, "d_h_solv": 0.7012344176861108, "d_expt_h": "Not available", "calc_charging": -9.575, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8207196": {"d_h_conf": 0.06574697936200019, "d_expt": 0.1, "iupac": "simazine", "calc_s (cal/mol.K)": -64.91185999223944, "d_vdw": 0.033, "d_calc": 0.039, "d_charging": 0.021, "calc_vdw": -0.157, "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 5216, "smiles": "CCNc1nc(nc(n1)Cl)NCC", "d_calc_s (cal/mol.K)": 2.350534168465148, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.26747105668619, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " simazine", "h_conf": 1.4733242160650788, "expt_h": "Not available", "expt": -10.22, "d_calc_h": 0.6997257507174609, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.914, "h_solv": -31.742308174348935, "d_h_solv": 0.7027896793877784, "d_expt_h": "Not available", "calc_charging": -10.757, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_6091882": {"d_h_conf": 0.024684848345174377, "d_expt": 0.6, "iupac": "ethylene", "calc_s (cal/mol.K)": -24.694787390651562, "d_vdw": 0.014, "d_calc": 0.014, "d_charging": 0.002, "calc_vdw": 2.629, "groups": ["alkene"], "PubChemID": 6325, "smiles": "C=C", "d_calc_s (cal/mol.K)": 2.36037210009774, "expt_s (cal/K.mol)": "Not available", "calc_h": -5.034750860522763, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethylene", "h_conf": 0.020257871487214682, "expt_h": "Not available", "expt": 1.28, "d_calc_h": 0.7036056728663546, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.328, "h_solv": -5.046529291371912, "d_h_solv": 0.7040247225139085, "d_expt_h": "Not available", "calc_charging": -0.301, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_194273": {"d_h_conf": 0.0701446048762354, "d_expt": 1.93, "iupac": "bromacil", "calc_s (cal/mol.K)": -63.78907070144561, "d_vdw": 0.035, "d_calc": 0.041, "d_charging": 0.021, "calc_vdw": 0.044, "groups": ["aryl bromide", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 9411, "smiles": "CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br", "d_calc_s (cal/mol.K)": 2.3676577256709006, "expt_s (cal/K.mol)": "Not available", "calc_h": -33.51471142963601, "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"], "nickname": " bromacil", "h_conf": 0.556652937222484, "expt_h": "Not available", "expt": -9.73, "d_calc_h": 0.7047254954570381, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -14.496, "h_solv": -34.07609188267386, "d_h_solv": 0.7078143272145669, "d_expt_h": "Not available", "calc_charging": -14.54, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1261349": {"d_h_conf": 0.04809810203598447, "d_expt": 0.6, "iupac": "neopentane", "calc_s (cal/mol.K)": -29.16220622606306, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.0, "calc_vdw": 2.485, "groups": [""], "PubChemID": 10041, "smiles": "CC(C)(C)C", "d_calc_s (cal/mol.K)": 2.3712377903063513, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.188711786300701, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " neopentane", "h_conf": 0.11487275612294005, "expt_h": "Not available", "expt": 2.51, "d_calc_h": 0.706610323977142, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.506, "h_solv": -6.310196843085514, "d_h_solv": 0.7081858939463737, "d_expt_h": "Not available", "calc_charging": 0.021, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3265457": {"d_h_conf": 0.11373872996103358, "d_expt": 0.77, "iupac": "2-chlorosyringaldehyde", "calc_s (cal/mol.K)": -49.27551172979207, "d_vdw": 0.034, "d_calc": 0.056, "d_charging": 0.045, "calc_vdw": 0.466, "groups": ["aldehyde", "phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "PubChemID": 53479, "smiles": "COc1cc(c(c(c1O)OC)Cl)C=O", "d_calc_s (cal/mol.K)": 2.4043349421085094, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.983493822237506, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chlorosyringaldehyde", "h_conf": 2.024275660567547, "expt_h": "Not available", "expt": -7.78, "d_calc_h": 0.7146617757333399, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.292, "h_solv": -25.017526973516453, "d_h_solv": 0.7234529066383519, "d_expt_h": "Not available", "calc_charging": -8.759, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_20524": {"d_h_conf": 0.04354638404687942, "d_expt": 0.2, "iupac": "phenol", "calc_s (cal/mol.K)": -35.6854360324885, "d_vdw": 0.022, "d_calc": 0.027, "d_charging": 0.015, "calc_vdw": 1.305, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 996, "smiles": "c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3403633244356135, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.346612753086447, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " phenol", "h_conf": 0.07718186625822276, "expt_h": "Not available", "expt": -6.6, "d_calc_h": 0.697256758052099, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.707, "h_solv": -16.4205662226162, "d_h_solv": 0.6986167805050785, "d_expt_h": "Not available", "calc_charging": -7.012, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_6981465": {"d_h_conf": 0.04840422076781407, "d_expt": 0.6, "iupac": "isopropyl acetate", "calc_s (cal/mol.K)": -40.59405711201068, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.011, "calc_vdw": 2.058, "groups": ["carboxylic acid ester"], "PubChemID": 7915, "smiles": "CC(C)OC(=O)C", "d_calc_s (cal/mol.K)": 2.3619234763050043, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.474118127945985, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopropyl acetate", "h_conf": 0.20438776825178379, "expt_h": "Not available", "expt": -2.64, "d_calc_h": 0.7036896909646722, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.371, "h_solv": -15.67760057734599, "d_h_solv": 0.705274219082103, "d_expt_h": "Not available", "calc_charging": -5.43, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2341732": {"d_h_conf": 0.05962913305917496, "d_expt": 0.6, "iupac": "methyl pentanoate", "calc_s (cal/mol.K)": -37.506959434640194, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 1.972, "groups": ["carboxylic acid ester"], "PubChemID": 12206, "smiles": "CCCCC(=O)OC", "d_calc_s (cal/mol.K)": 2.3691456514834677, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.674699955437973, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl pentanoate", "h_conf": 0.21528857107500596, "expt_h": "Not available", "expt": -2.56, "d_calc_h": 0.7057652200674857, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.492, "h_solv": -14.901088914460715, "d_h_solv": 0.7079364640396977, "d_expt_h": "Not available", "calc_charging": -5.464, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6006813": {"d_h_conf": 0.05028251322659808, "d_expt": 0.6, "iupac": "1-nitrobutane", "calc_s (cal/mol.K)": -37.57530841144073, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.005, "calc_vdw": 0.933, "groups": ["nitro"], "PubChemID": 12302, "smiles": "CCCC[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3867788160350343, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.652078202871053, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-nitrobutane", "h_conf": 0.10989856662282924, "expt_h": "Not available", "expt": -3.09, "d_calc_h": 0.7111788283840837, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.449, "h_solv": -12.781765103370176, "d_h_solv": 0.7124966468351167, "d_expt_h": "Not available", "calc_charging": -2.382, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_664966": {"d_h_conf": 0.02224643766321944, "d_expt": 0.6, "iupac": "diiodomethane", "calc_s (cal/mol.K)": -31.494645564110066, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.005, "calc_vdw": 0.563, "groups": ["alkyl iodide"], "PubChemID": 6346, "smiles": "C(I)I", "d_calc_s (cal/mol.K)": 2.3778811062430116, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.272128574939416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diiodomethane", "h_conf": 0.030078272160275584, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.7085920746785171, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.882, "h_solv": -11.3060900650886, "d_h_solv": 0.7090619749307232, "d_expt_h": "Not available", "calc_charging": -2.445, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_511661": {"d_h_conf": 0.09475499239399197, "d_expt": 0.2, "iupac": "butadiene", "calc_s (cal/mol.K)": -29.822487564054626, "d_vdw": 0.019, "d_calc": 0.019, "d_charging": 0.004, "calc_vdw": 2.881, "groups": ["alkene"], "PubChemID": 7845, "smiles": "C=CC=C", "d_calc_s (cal/mol.K)": 2.34351032055245, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.936574667222885, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " butadiene", "h_conf": -0.05284520570519374, "expt_h": "Not available", "expt": 0.56, "d_calc_h": 0.6984592238966009, "expt_reference": "10.1021/jo00891a006", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.955, "h_solv": -6.878316919145319, "d_h_solv": 0.6944250942320928, "d_expt_h": "Not available", "calc_charging": -0.926, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_2316618": {"d_h_conf": 0.07975289900911722, "d_expt": 1.1, "iupac": "1-(2-hydroxyethylamino)-9,10-anthraquinone", "calc_s (cal/mol.K)": -61.86017472049217, "d_vdw": 0.04, "d_calc": 0.052, "d_charging": 0.033, "calc_vdw": -0.692, "groups": ["ketone", "primary alcohol", "1,2-aminoalcohol", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "PubChemID": 20528, "smiles": "c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO", "d_calc_s (cal/mol.K)": 2.374097940593718, "expt_s (cal/K.mol)": "Not available", "calc_h": -32.04261109291474, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 9,10-anthracenedione", "h_conf": 3.427249022946827, "expt_h": "Not available", "expt": -14.21, "d_calc_h": 0.7059246735098587, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.599, "h_solv": -35.48904637442177, "d_h_solv": 0.7096330623326749, "d_expt_h": "Not available", "calc_charging": -12.907, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_7913234": {"d_h_conf": 0.07219936425994829, "d_expt": 0.15, "iupac": "1-butoxy-2-propanol", "calc_s (cal/mol.K)": -49.14271156663534, "d_vdw": 0.029, "d_calc": 0.037, "d_charging": 0.022, "calc_vdw": 2.237, "groups": ["secondary alcohol", "dialkyl ether"], "PubChemID": 21210, "smiles": "CCCCOC[C@H](C)O", "d_calc_s (cal/mol.K)": 2.382435750676871, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.542899453592327, "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"], "nickname": " 1-butoxy-2-propanol", "h_conf": 2.5322306261587024, "expt_h": "Not available", "expt": -5.73, "d_calc_h": 0.7093589187018673, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.891, "h_solv": -21.079156037839905, "d_h_solv": 0.7126786882216825, "d_expt_h": "Not available", "calc_charging": -6.128, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_6359135": {"d_h_conf": 0.024809331896936935, "d_expt": 0.6, "iupac": "carbon tetrachloride", "calc_s (cal/mol.K)": -30.74643482864318, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.001, "calc_vdw": 1.309, "groups": ["halogen derivative"], "PubChemID": 5943, "smiles": "C(Cl)(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3754293369784074, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.982049544159963, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " carbon tetrachloride", "h_conf": 0.04274849366392111, "expt_h": "Not available", "expt": 0.08, "d_calc_h": 0.7078924795006205, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.185, "h_solv": -8.026703889866841, "d_h_solv": 0.7084683418653506, "d_expt_h": "Not available", "calc_charging": -0.125, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6082662": {"d_h_conf": 0.052323543493988454, "d_expt": 0.1, "iupac": "4-nitroaniline", "calc_s (cal/mol.K)": -41.10253230130908, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.015, "calc_vdw": -0.403, "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "PubChemID": 7475, "smiles": "c1cc(ccc1N)N(=O)=O", "d_calc_s (cal/mol.K)": 2.39325645103333, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.670720005635303, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-nitroaniline", "h_conf": 0.6131639453597841, "expt_h": "Not available", "expt": -9.82, "d_calc_h": 0.7129184818483089, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.416, "h_solv": -22.28038056141991, "d_h_solv": 0.714853786383079, "d_expt_h": "Not available", "calc_charging": -9.013, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_5052949": {"d_h_conf": 0.05558598428662784, "d_expt": 0.6, "iupac": "1-propylsulfanylpropane", "calc_s (cal/mol.K)": -38.14210925251876, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.006, "calc_vdw": 2.679, "groups": ["thioether"], "PubChemID": 8118, "smiles": "CCCSCCC", "d_calc_s (cal/mol.K)": 2.357536061975103, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.732069873638466, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-propylsulfanylpropane", "h_conf": 0.11796736013628589, "expt_h": "Not available", "expt": -1.28, "d_calc_h": 0.702300885671738, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.64, "h_solv": -10.848015249566782, "d_h_solv": 0.7043094729025928, "d_expt_h": "Not available", "calc_charging": -2.039, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6688723": {"d_h_conf": 0.060690870561314586, "d_expt": 0.38, "iupac": "3,5-dichloro-2,6-dimethoxyphenol", "calc_s (cal/mol.K)": -49.332970939893876, "d_vdw": 0.033, "d_calc": 0.037, "d_charging": 0.016, "calc_vdw": 0.923, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "PubChemID": 93462, "smiles": "COc1c(cc(c(c1O)OC)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3772563748036815, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.68862528572936, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,5-Dichlorosyringol", "h_conf": 0.833751924084752, "expt_h": "Not available", "expt": -6.44, "d_calc_h": 0.7078125839794758, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.98, "h_solv": -21.523677090297646, "d_h_solv": 0.710350330141297, "d_expt_h": "Not available", "calc_charging": -6.903, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2859600": {"d_h_conf": 0.0479691539027011, "d_expt": 0.6, "iupac": "styrene", "calc_s (cal/mol.K)": -35.306591515863474, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.009, "calc_vdw": 2.224, "groups": ["alkene", "aromatic"], "PubChemID": 7501, "smiles": "C=Cc1ccccc1", "d_calc_s (cal/mol.K)": 2.360832835781895, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.604660260454693, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " styrene", "h_conf": -0.01919090239802272, "expt_h": "Not available", "expt": -1.24, "d_calc_h": 0.703401952168578, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.078, "h_solv": -11.587237345998359, "d_h_solv": 0.7050340866337363, "d_expt_h": "Not available", "calc_charging": -3.302, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3727287": {"d_h_conf": 0.04470772765752186, "d_expt": 0.2, "iupac": "quinone", "calc_s (cal/mol.K)": -37.713196277205206, "d_vdw": 0.023, "d_calc": 0.026, "d_charging": 0.012, "calc_vdw": 0.692, "groups": ["ketone", "alkene"], "PubChemID": 4650, "smiles": "C1=CC(=O)C=CC1=O", "d_calc_s (cal/mol.K)": 2.3524066832679575, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.204189470048732, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " quinone", "h_conf": 0.10441332524329021, "expt_h": "Not available", "expt": -6.5, "d_calc_h": 0.7008879730078478, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.96, "h_solv": -18.332059206941388, "d_h_solv": 0.7020530889790016, "d_expt_h": "Not available", "calc_charging": -7.651, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_8522124": {"d_h_conf": 0.06314213068760757, "d_expt": 0.6, "iupac": "oct-1-yne", "calc_s (cal/mol.K)": -42.13333359791004, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.003, "calc_vdw": 1.611, "groups": ["alkyne"], "PubChemID": 12370, "smiles": "CCCCCCC#C", "d_calc_s (cal/mol.K)": 2.337586316790883, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.730053412216876, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " oct-1-yne", "h_conf": 0.13259290869134852, "expt_h": "Not available", "expt": 0.71, "d_calc_h": 0.6963886836353607, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.832, "h_solv": -11.867008991244367, "d_h_solv": 0.6985909954168452, "d_expt_h": "Not available", "calc_charging": -0.779, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8514745": {"d_h_conf": 0.06139752512133937, "d_expt": 0.6, "iupac": "pentyl acetate", "calc_s (cal/mol.K)": -41.847027761932516, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.282, "groups": ["carboxylic acid ester"], "PubChemID": 12348, "smiles": "CCCCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3610954860813433, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.041691327220178, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentyl acetate", "h_conf": 0.1298840963709583, "expt_h": "Not available", "expt": -2.51, "d_calc_h": 0.7032777213515753, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.565, "h_solv": -15.183146781518206, "d_h_solv": 0.7055263120832843, "d_expt_h": "Not available", "calc_charging": -4.847, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_588781": {"d_h_conf": 0.07161063879469638, "d_expt": 0.6, "iupac": "hexylbenzene", "calc_s (cal/mol.K)": -48.07586782308491, "d_vdw": 0.034, "d_calc": 0.035, "d_charging": 0.01, "calc_vdw": 2.736, "groups": ["aromatic"], "PubChemID": 14109, "smiles": "CCCCCCc1ccccc1", "d_calc_s (cal/mol.K)": 2.316877376808514, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.433819991452765, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexylbenzene", "h_conf": 0.22088003581936327, "expt_h": "Not available", "expt": -0.04, "d_calc_h": 0.6898897373994125, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.1, "h_solv": -14.6467263125991, "d_h_solv": 0.6927977216133129, "d_expt_h": "Not available", "calc_charging": -2.836, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5063386": {"d_h_conf": 0.06191342424927414, "d_expt": 0.6, "iupac": "2-nitrophenol", "calc_s (cal/mol.K)": -33.74934851507673, "d_vdw": 0.026, "d_calc": 0.063, "d_charging": 0.058, "calc_vdw": -0.291, "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "PubChemID": 6947, "smiles": "c1ccc(c(c1)[N+](=O)[O-])O", "d_calc_s (cal/mol.K)": 2.342380375929915, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.729368259770126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-nitrophenol", "h_conf": 3.7139483908989734, "expt_h": "Not available", "expt": -4.58, "d_calc_h": 0.6955333312070515, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.667, "h_solv": -19.452676566770045, "d_h_solv": 0.6982472306636697, "d_expt_h": "Not available", "calc_charging": -5.376, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7599023": {"d_h_conf": 0.04311887955502768, "d_expt": 0.6, "iupac": "bromobenzene", "calc_s (cal/mol.K)": -33.344633227063646, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.007, "calc_vdw": 1.281, "groups": ["aryl bromide", "aromatic"], "PubChemID": 7961, "smiles": "c1ccc(cc1)Br", "d_calc_s (cal/mol.K)": 2.3447732571078888, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.888702396649023, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " bromobenzene", "h_conf": 0.1452610165983999, "expt_h": "Not available", "expt": -1.46, "d_calc_h": 0.6986469965724992, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.947, "h_solv": -11.032621132873825, "d_h_solv": 0.6999826596213075, "d_expt_h": "Not available", "calc_charging": -2.227, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4375719": {"d_h_conf": 0.07259608327853519, "d_expt": 0.6, "iupac": "nonane", "calc_s (cal/mol.K)": -41.01478769780388, "d_vdw": 0.031, "d_calc": 0.031, "d_charging": 0.001, "calc_vdw": 3.213, "groups": [""], "PubChemID": 8141, "smiles": "CCCCCCCCC", "d_calc_s (cal/mol.K)": 2.3617863928892957, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.007558952100226, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nonane", "h_conf": 0.1737074900604371, "expt_h": "Not available", "expt": 3.13, "d_calc_h": 0.7034839151822488, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 3.221, "h_solv": -9.185337116663371, "d_h_solv": 0.7062985110107629, "d_expt_h": "Not available", "calc_charging": 0.008, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4434915": {"d_h_conf": 0.020265154309036762, "d_expt": 0.6, "iupac": "chloromethane", "calc_s (cal/mol.K)": -24.306676088459366, "d_vdw": 0.015, "d_calc": 0.015, "d_charging": 0.003, "calc_vdw": 1.904, "groups": ["alkyl chloride"], "PubChemID": 6327, "smiles": "CCl", "d_calc_s (cal/mol.K)": 2.370293486342912, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.483035475774159, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloromethane", "h_conf": 0.0249619443132062, "expt_h": "Not available", "expt": -0.55, "d_calc_h": 0.7065437950919847, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.764, "h_solv": -6.512039969079318, "d_h_solv": 0.7069465336383705, "d_expt_h": "Not available", "calc_charging": -1.14, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3761215": {"d_h_conf": 0.03324509376311387, "d_expt": 0.6, "iupac": "1,1,1-trichloroethane", "calc_s (cal/mol.K)": -30.241192478392257, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.003, "calc_vdw": 1.627, "groups": ["halogen derivative"], "PubChemID": 6278, "smiles": "CC(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3588243669807487, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.51141153743265, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,1-trichloroethane", "h_conf": 0.062033058786531405, "expt_h": "Not available", "expt": -0.19, "d_calc_h": 0.702939300576714, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.505, "h_solv": -8.575157905231187, "d_h_solv": 0.7038282461963492, "d_expt_h": "Not available", "calc_charging": -1.122, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8052240": {"d_h_conf": 0.07352812480544754, "d_expt": 0.74, "iupac": "1-amino-9,10-anthracenedione", "calc_s (cal/mol.K)": -53.634707305491936, "d_vdw": 0.035, "d_calc": 0.039, "d_charging": 0.018, "calc_vdw": -0.783, "groups": ["ketone", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 6710, "smiles": "c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N", "d_calc_s (cal/mol.K)": 2.3477370563096724, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.20518798313242, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-aminoanthraquinone", "h_conf": 1.0610076797399475, "expt_h": "Not available", "expt": -9.44, "d_calc_h": 0.6988904958338696, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -12.214, "h_solv": -29.26517859292367, "d_h_solv": 0.7025969975766216, "d_expt_h": "Not available", "calc_charging": -11.431, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_7774695": {"d_h_conf": 0.051003058647602885, "d_expt": 0.6, "iupac": "N-methylaniline", "calc_s (cal/mol.K)": -42.53058124197365, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.015, "calc_vdw": 1.401, "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "PubChemID": 7515, "smiles": "CNc1ccccc1", "d_calc_s (cal/mol.K)": 2.3613593515243845, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.399492797294442, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-methylaniline", "h_conf": 0.16559721735103672, "expt_h": "Not available", "expt": -4.69, "d_calc_h": 0.7034417692949466, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.719, "h_solv": -18.561382370759738, "d_h_solv": 0.7052246509337966, "d_expt_h": "Not available", "calc_charging": -7.12, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9913368": {"d_h_conf": 0.02556904389539956, "d_expt": 0.6, "iupac": "(E)-1,2-dichloroethylene", "calc_s (cal/mol.K)": -31.323544197033225, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.003, "calc_vdw": 1.892, "groups": ["halogen derivative", "alkene"], "PubChemID": 638186, "smiles": "C(=C/Cl)\\Cl", "d_calc_s (cal/mol.K)": 2.3584290763744256, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.315114702345454, "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"], "nickname": " (E)-1,2-dichloroethylene", "h_conf": 0.08946714344533346, "expt_h": "Not available", "expt": -0.78, "d_calc_h": 0.7028811435635336, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.024, "h_solv": -8.408553878469885, "d_h_solv": 0.7034448552171115, "d_expt_h": "Not available", "calc_charging": -0.868, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6358463": {"d_h_conf": 0.0550551950340835, "d_expt": 0.6, "iupac": "1,2-bis(trifluoromethyl)benzene", "calc_s (cal/mol.K)": -34.88478101271905, "d_vdw": 0.03, "d_calc": 0.031, "d_charging": 0.007, "calc_vdw": 2.643, "groups": ["halogen derivative", "aromatic"], "PubChemID": 9818, "smiles": "c1ccc(c(c1)C(F)(F)F)C(F)(F)F", "d_calc_s (cal/mol.K)": 2.4049070766629015, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.841897458942185, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-bis(trifluoromethyl)benzene", "h_conf": 0.20266366429728347, "expt_h": "Not available", "expt": 1.07, "d_calc_h": 0.7163525995819159, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.441, "h_solv": -12.040927777026715, "d_h_solv": 0.7184379326203703, "d_expt_h": "Not available", "calc_charging": -4.084, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2771569": {"d_h_conf": 0.055184093489040936, "d_expt": 0.6, "iupac": "1-methylpiperazine", "calc_s (cal/mol.K)": -50.98515080004165, "d_vdw": 0.024, "d_calc": 0.03, "d_charging": 0.017, "calc_vdw": 0.373, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "PubChemID": 53167, "smiles": "CN1CCNCC1", "d_calc_s (cal/mol.K)": 2.385255200479905, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.374222711032417, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylpiperazine", "h_conf": 0.16968466847227465, "expt_h": "Not available", "expt": -7.77, "d_calc_h": 0.710530790685191, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.173, "h_solv": -23.548219962076, "d_h_solv": 0.7126535906623654, "d_expt_h": "Not available", "calc_charging": -8.546, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7542832": {"d_h_conf": 0.05935822729739787, "d_expt": 0.6, "iupac": "1-propoxypropane", "calc_s (cal/mol.K)": -42.85076088518713, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 2.738, "groups": ["dialkyl ether"], "PubChemID": 8114, "smiles": "CCCOCCC", "d_calc_s (cal/mol.K)": 2.330379502939315, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.779954357918541, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-propoxypropane", "h_conf": 0.24387869828483544, "expt_h": "Not available", "expt": -1.16, "d_calc_h": 0.6942382305674194, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.004, "h_solv": -13.037200120927631, "d_h_solv": 0.6966028512472472, "d_expt_h": "Not available", "calc_charging": -2.742, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_303222": {"d_h_conf": 0.03562862432616721, "d_expt": 0.6, "iupac": "prop-1-ene", "calc_s (cal/mol.K)": -28.540610307426444, "d_vdw": 0.017, "d_calc": 0.017, "d_charging": 0.002, "calc_vdw": 2.7, "groups": ["alkene"], "PubChemID": 8252, "smiles": "CC=C", "d_calc_s (cal/mol.K)": 2.3403300018581263, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.181382963159194, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " prop-1-ene", "h_conf": 0.0433560045065189, "expt_h": "Not available", "expt": 1.32, "d_calc_h": 0.6975622708377595, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.328, "h_solv": -6.225526542009951, "d_h_solv": 0.6985479805436203, "d_expt_h": "Not available", "calc_charging": -0.372, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9897248": {"d_h_conf": 0.07573802988936358, "d_expt": 0.25, "iupac": "(2Z)-3,7-dimethylocta-2,6-dien-1-ol", "calc_s (cal/mol.K)": -39.62067537795754, "d_vdw": 0.033, "d_calc": 0.037, "d_charging": 0.017, "calc_vdw": 2.871, "groups": ["primary alcohol", "alkene"], "PubChemID": 643820, "smiles": "CC(=CCC/C(=C\\CO)/C)C", "d_calc_s (cal/mol.K)": 2.3754734527163146, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.40990436393804, "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"], "nickname": " nerol", "h_conf": 0.7701695151291411, "expt_h": "Not available", "expt": -4.78, "d_calc_h": 0.7072802794287616, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.597, "h_solv": -15.17304466336606, "d_h_solv": 0.7098941973909252, "d_expt_h": "Not available", "calc_charging": -5.468, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_4924862": {"d_h_conf": 0.055451969119449065, "d_expt": 0.6, "iupac": "isopentyl formate", "calc_s (cal/mol.K)": -41.29624105079071, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 1.784, "groups": ["carboxylic acid ester"], "PubChemID": 8052, "smiles": "CC(C)CCOC=O", "d_calc_s (cal/mol.K)": 2.410131158427864, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.726474269293249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopentyl formate", "h_conf": 0.11250351613444295, "expt_h": "Not available", "expt": -2.13, "d_calc_h": 0.7179951850237417, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.414, "h_solv": -15.843102103037793, "d_h_solv": 0.7198448451893543, "d_expt_h": "Not available", "calc_charging": -5.198, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3969312": {"d_h_conf": 0.049481759444255334, "d_expt": 0.6, "iupac": "benzaldehyde", "calc_s (cal/mol.K)": -36.019854539427676, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.012, "calc_vdw": 1.388, "groups": ["aldehyde", "aromatic"], "PubChemID": 240, "smiles": "c1ccc(cc1)C=O", "d_calc_s (cal/mol.K)": 2.373371177173918, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.79731963093036, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " benzaldehyde", "h_conf": 0.2778045032831015, "expt_h": "Not available", "expt": -4.02, "d_calc_h": 0.7071053223244858, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.058, "h_solv": -16.087313210046275, "d_h_solv": 0.7087169505600602, "d_expt_h": "Not available", "calc_charging": -6.446, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_486214": {"d_h_conf": 0.061296732025946744, "d_expt": 0.1, "iupac": "2,6-dimethoxyphenol", "calc_s (cal/mol.K)": -49.96860544408461, "d_vdw": 0.029, "d_calc": 0.035, "d_charging": 0.019, "calc_vdw": 1.024, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "PubChemID": 7041, "smiles": "COc1cccc(c1O)OC", "d_calc_s (cal/mol.K)": 2.3676753645908604, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.291139713153825, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,6-dimethoxyphenol", "h_conf": 1.3953244074994273, "expt_h": "Not available", "expt": -6.96, "d_calc_h": 0.705054216974496, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.393, "h_solv": -23.692176806664957, "d_h_solv": 0.707620057838833, "d_expt_h": "Not available", "calc_charging": -8.416, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3976574": {"d_h_conf": 0.06321365008394235, "d_expt": 1.0, "iupac": "1,2,3,4,7-pentachlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -53.742562141446136, "d_vdw": 0.041, "d_calc": 0.041, "d_charging": 0.005, "calc_vdw": -0.591, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 38254, "smiles": "c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "d_calc_s (cal/mol.K)": 2.3585368136311535, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.333344902472163, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3,4,7-pentachlorodibenzo-p-dioxin", "h_conf": 0.25471299243276724, "expt_h": "Not available", "expt": -4.15, "d_calc_h": 0.7020014793354328, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.31, "h_solv": -18.59109793116455, "d_h_solv": 0.7047399009161261, "d_expt_h": "Not available", "calc_charging": -1.719, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1662128": {"d_h_conf": 0.03939063626077793, "d_expt": 0.6, "iupac": "but-1-ene", "calc_s (cal/mol.K)": -30.35985476281289, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.002, "calc_vdw": 2.719, "groups": ["alkene"], "PubChemID": 7844, "smiles": "CCC=C", "d_calc_s (cal/mol.K)": 2.36166968780029, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.684790697532662, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " but-1-ene", "h_conf": 0.08091799891664224, "expt_h": "Not available", "expt": 1.38, "d_calc_h": 0.7038477223802687, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.367, "h_solv": -6.755683504431758, "d_h_solv": 0.7048920478322688, "d_expt_h": "Not available", "calc_charging": -0.353, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8578590": {"d_h_conf": 0.03548746266629575, "d_expt": 0.5699999999999994, "iupac": "methylsulfinylmethane", "calc_s (cal/mol.K)": -38.46507309577263, "d_vdw": 0.019, "d_calc": 0.024, "d_charging": 0.014, "calc_vdw": 1.32, "groups": ["sulfoxide"], "PubChemID": 679, "smiles": "CS(=O)C", "d_calc_s (cal/mol.K)": 2.36048000248055, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.71136154350461, "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"], "nickname": " methylsulfinylmethane", "h_conf": 0.06278156130359377, "expt_h": "Not available", "expt": -9.280000000000001, "d_calc_h": 0.7033677732282406, "expt_reference": "10.1080/09593338709384509 and 10.1038/313384a0", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.243, "h_solv": -19.77349751132885, "d_h_solv": 0.7043186224050183, "d_expt_h": "Not available", "calc_charging": -9.563, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5467162": {"d_h_conf": 0.062000966961743155, "d_expt": 0.6, "iupac": "4-tert-butylphenol", "calc_s (cal/mol.K)": -46.25833969961944, "d_vdw": 0.03, "d_calc": 0.034, "d_charging": 0.016, "calc_vdw": 1.697, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 7393, "smiles": "CC(C)(C)c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3324692751015244, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.334923981441534, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-tert-butylphenol", "h_conf": 0.1721714532026188, "expt_h": "Not available", "expt": -5.91, "d_calc_h": 0.6945940715332504, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.543, "h_solv": -19.505851101066536, "d_h_solv": 0.6972182480494618, "d_expt_h": "Not available", "calc_charging": -7.24, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7417968": {"d_h_conf": 0.06965541520344411, "d_expt": 0.1, "iupac": "2-ethoxyethyl acetate", "calc_s (cal/mol.K)": -46.755361658959025, "d_vdw": 0.028, "d_calc": 0.033, "d_charging": 0.018, "calc_vdw": 1.91, "groups": ["dialkyl ether", "carboxylic acid ester"], "PubChemID": 8095, "smiles": "CCOCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3849658880766857, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.691111078618633, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-ethoxyethyl acetate", "h_conf": 0.47054410329995205, "expt_h": "Not available", "expt": -5.31, "d_calc_h": 0.7103114275515594, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.751, "h_solv": -20.16027396740164, "d_h_solv": 0.7132833421217559, "d_expt_h": "Not available", "calc_charging": -7.661, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_49274": {"d_h_conf": 0.061031981584969267, "d_expt": 0.6, "iupac": "hept-1-yne", "calc_s (cal/mol.K)": -35.69559652868121, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.003, "calc_vdw": 1.427, "groups": ["alkyne"], "PubChemID": 12350, "smiles": "CCCCCC#C", "d_calc_s (cal/mol.K)": 2.3577726849789444, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.003642105026302, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hept-1-yne", "h_conf": 0.15377754554083956, "expt_h": "Not available", "expt": 0.6, "d_calc_h": 0.7024512202976545, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.639, "h_solv": -10.154850546331321, "d_h_solv": 0.704585463697242, "d_expt_h": "Not available", "calc_charging": -0.788, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1469079": {"d_h_conf": 0.06191076066652828, "d_expt": 1.0, "iupac": "2,3-dichlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -47.83480951898895, "d_vdw": 0.035, "d_calc": 0.036, "d_charging": 0.007, "calc_vdw": -0.267, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 34586, "smiles": "c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl", "d_calc_s (cal/mol.K)": 2.33818086109067, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.851948458086554, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dichlorodibenzo-p-dioxin", "h_conf": 0.3881109450796846, "expt_h": "Not available", "expt": -3.56, "d_calc_h": 0.6961984760321702, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.59, "h_solv": -18.237599956489916, "d_h_solv": 0.6988203339096193, "d_expt_h": "Not available", "calc_charging": -3.322, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_4177472": {"d_h_conf": 0.09216988331250077, "d_expt": 0.6, "iupac": "2,3,4-trimethylpentane", "calc_s (cal/mol.K)": -37.203009396237746, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.0, "calc_vdw": 2.661, "groups": [""], "PubChemID": 11269, "smiles": "CC(C)C(C)C(C)C", "d_calc_s (cal/mol.K)": 2.3976739248343724, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.418077251488285, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,4-trimethylpentane", "h_conf": -0.09621608283246046, "expt_h": "Not available", "expt": 2.56, "d_calc_h": 0.7142367151114556, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.674, "h_solv": -8.316828524364297, "d_h_solv": 0.7133986895366639, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1899443": {"d_h_conf": 0.04992533632945909, "d_expt": 0.6, "iupac": "2-methylpent-1-ene", "calc_s (cal/mol.K)": -32.64260543441139, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.003, "calc_vdw": 2.889, "groups": ["alkene"], "PubChemID": 12986, "smiles": "CCCC(=C)C", "d_calc_s (cal/mol.K)": 2.375357554935165, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.246392810269754, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpent-1-ene", "h_conf": 0.15439325267688378, "expt_h": "Not available", "expt": 1.47, "d_calc_h": 0.7077714659357232, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.486, "h_solv": -7.4097083814124804, "d_h_solv": 0.7094453637238304, "d_expt_h": "Not available", "calc_charging": -0.403, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8426916": {"d_h_conf": 0.05448227910852418, "d_expt": 0.6, "iupac": "N-ethylethanamine", "calc_s (cal/mol.K)": -42.25421844441972, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.013, "calc_vdw": 2.064, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "PubChemID": 8021, "smiles": "CCNCC", "d_calc_s (cal/mol.K)": 2.3487018077764272, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.58409522920374, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-ethylethanamine", "h_conf": 0.1289084195319194, "expt_h": "Not available", "expt": -4.07, "d_calc_h": 0.6998190423562862, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.986, "h_solv": -15.713513372700977, "d_h_solv": 0.701536831016753, "d_expt_h": "Not available", "calc_charging": -5.05, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9510785": {"d_h_conf": 0.06002100558336674, "d_expt": 1.0, "iupac": "1,2,3,4-tetrachloro-5-phenyl-benzene", "calc_s (cal/mol.K)": -44.65702425312455, "d_vdw": 0.038, "d_calc": 0.039, "d_charging": 0.008, "calc_vdw": 1.339, "groups": ["aryl chloride", "aromatic"], "PubChemID": 36401, "smiles": "c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.37628405966766, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.624491781069082, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,4,5-tetrachlorobiphenyl", "h_conf": 0.12942422448862423, "expt_h": "Not available", "expt": -3.48, "d_calc_h": 0.7074148669878817, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.31, "h_solv": -14.761064619343585, "d_h_solv": 0.7098451741706456, "d_expt_h": "Not available", "calc_charging": -2.649, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1717215": {"d_h_conf": 0.03169250939800063, "d_expt": 0.6, "iupac": "methyl formate", "calc_s (cal/mol.K)": -29.45578330873316, "d_vdw": 0.016, "d_calc": 0.019, "d_charging": 0.01, "calc_vdw": 1.263, "groups": ["carboxylic acid ester"], "PubChemID": 7865, "smiles": "COC=O", "d_calc_s (cal/mol.K)": 2.328009686457375, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.81024179349879, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl formate", "h_conf": 0.1141946453708534, "expt_h": "Not available", "expt": -2.78, "d_calc_h": 0.6938359888337248, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.028, "h_solv": -12.931246700565355, "d_h_solv": 0.6946307074040371, "d_expt_h": "Not available", "calc_charging": -5.29, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8011706": {"d_h_conf": 0.03985267848754526, "d_expt": 0.6, "iupac": "N,N-dimethylformamide", "calc_s (cal/mol.K)": -35.91040118427116, "d_vdw": 0.02, "d_calc": 0.023, "d_charging": 0.013, "calc_vdw": 1.194, "groups": ["tertiary carboxylic acid amide"], "PubChemID": 6228, "smiles": "CN(C)C=O", "d_calc_s (cal/mol.K)": 2.3744047070700804, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.638686113090444, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-dimethylformamide", "h_conf": 0.18838361920281577, "expt_h": "Not available", "expt": -7.81, "d_calc_h": 0.7075550396028429, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.932, "h_solv": -17.847858802071126, "d_h_solv": 0.7084228145829462, "d_expt_h": "Not available", "calc_charging": -8.126, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2143011": {"d_h_conf": 0.04502266923864037, "d_expt": 0.6, "iupac": "3-methylbut-1-ene", "calc_s (cal/mol.K)": -28.920430003938037, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.002, "calc_vdw": 2.772, "groups": ["alkene"], "PubChemID": 11239, "smiles": "CC(C)C=C", "d_calc_s (cal/mol.K)": 2.3523800968692488, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.170626205674125, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylbut-1-ene", "h_conf": 0.03755113320141131, "expt_h": "Not available", "expt": 1.83, "d_calc_h": 0.70098490113633, "expt_reference": "10.1021/jp0264477", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.452, "h_solv": -6.221345584374062, "d_h_solv": 0.7021402255336927, "d_expt_h": "Not available", "calc_charging": -0.32, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1417007": {"d_h_conf": 0.06210732209420423, "d_expt": 1.93, "iupac": "captan", "calc_s (cal/mol.K)": -55.096114944787054, "d_vdw": 0.038, "d_calc": 0.04, "d_charging": 0.014, "calc_vdw": 0.003, "groups": ["halogen derivative", "carboxylic acid imide, N-substituted", "alkene", "heterocyclic"], "PubChemID": 8606, "smiles": "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.354304464720173, "expt_s (cal/K.mol)": "Not available", "calc_h": -25.14490667078826, "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"], "nickname": " captan", "h_conf": 0.2931781032591756, "expt_h": "Not available", "expt": -9.01, "d_calc_h": 0.70079524415862, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.718, "h_solv": -25.450420004396104, "d_h_solv": 0.703351099800518, "d_expt_h": "Not available", "calc_charging": -8.721, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_4371692": {"d_h_conf": 0.11881841408127515, "d_expt": 0.28, "iupac": "1-amino-4-hydroxy-9,10-anthracenedione", "calc_s (cal/mol.K)": -52.46082093300071, "d_vdw": 0.036, "d_calc": 0.052, "d_charging": 0.038, "calc_vdw": -1.239, "groups": ["ketone", "phenol or hydroxyhetarene", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 8323, "smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N", "d_calc_s (cal/mol.K)": 2.358431886248719, "expt_s (cal/K.mol)": "Not available", "calc_h": -26.62519376117416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-amino-4-hydroxyanthraquinone", "h_conf": 2.261325887312488, "expt_h": "Not available", "expt": -9.53, "d_calc_h": 0.7012410998733687, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.984, "h_solv": -28.88492484951827, "d_h_solv": 0.7110749929114952, "d_expt_h": "Not available", "calc_charging": -9.745, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_5003962": {"d_h_conf": 0.06849262739789129, "d_expt": 0.29, "iupac": "2-amino-9,10-anthraquinone", "calc_s (cal/mol.K)": -54.3935948682511, "d_vdw": 0.036, "d_calc": 0.041, "d_charging": 0.02, "calc_vdw": -0.712, "groups": ["ketone", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 8341, "smiles": "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N", "d_calc_s (cal/mol.K)": 2.350613352327959, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.112450309969063, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-amino-9,10-anthraquinone", "h_conf": 0.6994374187527582, "expt_h": "Not available", "expt": -11.53, "d_calc_h": 0.6996350600419587, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.895, "h_solv": -30.815668593650244, "d_h_solv": 0.7028342158075195, "d_expt_h": "Not available", "calc_charging": -13.182, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3968043": {"d_h_conf": 0.04248324494861185, "d_expt": 0.6, "iupac": "cyclopentanone", "calc_s (cal/mol.K)": -37.79008181155404, "d_vdw": 0.022, "d_calc": 0.024, "d_charging": 0.009, "calc_vdw": 1.082, "groups": ["ketone"], "PubChemID": 8452, "smiles": "C1CCC(=O)C1", "d_calc_s (cal/mol.K)": 2.351750904842978, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.156112892114834, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclopentanone", "h_conf": 0.13697895559057138, "expt_h": "Not available", "expt": -4.7, "d_calc_h": 0.7007636725149081, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.889, "h_solv": -15.29295634690484, "d_h_solv": 0.7020696151347908, "d_expt_h": "Not available", "calc_charging": -4.971, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2484519": {"d_h_conf": 0.04683241288108322, "d_expt": 0.2, "iupac": "benzyl chloride", "calc_s (cal/mol.K)": -34.97727633254425, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.009, "calc_vdw": 1.712, "groups": ["alkyl chloride", "aromatic"], "PubChemID": 7503, "smiles": "c1ccc(cc1)CCl", "d_calc_s (cal/mol.K)": 2.369196390108277, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.170474938548068, "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"], "nickname": " benzyl chloride", "h_conf": 0.0659179468359151, "expt_h": "Not available", "expt": -1.93, "d_calc_h": 0.7058597008919159, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.742, "h_solv": -12.244131564079193, "d_h_solv": 0.7073485189075451, "d_expt_h": "Not available", "calc_charging": -3.454, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_4883284": {"d_h_conf": 0.045129229694750424, "d_expt": 0.6, "iupac": "aniline", "calc_s (cal/mol.K)": -39.256577550306396, "d_vdw": 0.022, "d_calc": 0.026, "d_charging": 0.014, "calc_vdw": 1.276, "groups": ["primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 6115, "smiles": "c1ccc(cc1)N", "d_calc_s (cal/mol.K)": 2.3639159855301513, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.24734859662385, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " aniline", "h_conf": 0.32960658622496586, "expt_h": "Not available", "expt": -5.49, "d_calc_h": 0.7043218202022211, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.543, "h_solv": -17.574594733718882, "d_h_solv": 0.7057762810729848, "d_expt_h": "Not available", "calc_charging": -6.819, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2123854": {"d_h_conf": 0.046580565382385884, "d_expt": 0.6, "iupac": "4-hydroxybenzonitrile", "calc_s (cal/mol.K)": -37.5215061351409, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.015, "calc_vdw": 0.283, "groups": ["phenol or hydroxyhetarene", "carbonitrile", "aromatic"], "PubChemID": 13019, "smiles": "c1cc(ccc1C#N)O", "d_calc_s (cal/mol.K)": 2.3633967564981826, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.57703705419226, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-hydroxybenzonitrile", "h_conf": 0.16240009526801022, "expt_h": "Not available", "expt": -10.17, "d_calc_h": 0.7040497371279596, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.39, "h_solv": -19.7578573694213, "d_h_solv": 0.7054236719050431, "d_expt_h": "Not available", "calc_charging": -8.673, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7010316": {"d_h_conf": 0.051896562429646055, "d_expt": 0.6, "iupac": "cyclohexanol", "calc_s (cal/mol.K)": -42.772733995164224, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.013, "calc_vdw": 1.049, "groups": ["secondary alcohol"], "PubChemID": 7966, "smiles": "C1CCC(CC1)O", "d_calc_s (cal/mol.K)": 2.353766282558937, "expt_s (cal/K.mol)": -44.37863408, "calc_h": -16.930690640658213, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohexanol", "h_conf": 0.10564421392203512, "expt_h": -16.87143354, "expt": -5.46, "d_calc_h": 0.7012166114040399, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 0.39196983999999996, "calc": -4.178, "h_solv": -17.036978789823976, "d_h_solv": 0.7031463409318756, "d_expt_h": 0.0956024, "calc_charging": -5.228, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_3259411": {"d_h_conf": 0.06688084797667673, "d_expt": 1.0, "iupac": "glycerol", "calc_s (cal/mol.K)": -40.98707352260315, "d_vdw": 0.021, "d_calc": 0.038, "d_charging": 0.031, "calc_vdw": 0.692, "groups": ["primary alcohol", "secondary alcohol", "1,2-diol"], "PubChemID": 753, "smiles": "C(C(CO)O)O", "d_calc_s (cal/mol.K)": 2.3431477420221447, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.360295970764128, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " glycerol", "h_conf": 4.646751123527355, "expt_h": "Not available", "expt": -13.43, "d_calc_h": 0.6975752522055988, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.14, "h_solv": -27.00335111835341, "d_h_solv": 0.7005551843828994, "d_expt_h": "Not available", "calc_charging": -10.832, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_8809274": {"d_h_conf": 0.05060409192929554, "d_expt": 0.6, "iupac": "trifluoromethylbenzene", "calc_s (cal/mol.K)": -31.399354825711935, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.007, "calc_vdw": 2.423, "groups": ["halogen derivative", "aromatic"], "PubChemID": 7368, "smiles": "c1ccc(cc1)C(F)(F)F", "d_calc_s (cal/mol.K)": 2.3640447570782523, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.931717641286014, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " trifluoromethylbenzene", "h_conf": 0.1902720647392151, "expt_h": "Not available", "expt": -0.25, "d_calc_h": 0.7043226157898679, "expt_reference": "10.1039/P29940001777", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.57, "h_solv": -10.126210418909999, "d_h_solv": 0.7061576722101774, "d_expt_h": "Not available", "calc_charging": -2.993, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8691603": {"d_h_conf": 0.05069531983459782, "d_expt": 0.6, "iupac": "m-cresol", "calc_s (cal/mol.K)": -39.04621457444398, "d_vdw": 0.025, "d_calc": 0.032, "d_charging": 0.021, "calc_vdw": 1.532, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 342, "smiles": "Cc1cccc(c1)O", "d_calc_s (cal/mol.K)": 2.3572641701982597, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.019628875370472, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " m-cresol", "h_conf": 0.4014693544869184, "expt_h": "Not available", "expt": -5.49, "d_calc_h": 0.7020894388658236, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.378, "h_solv": -17.418854864337657, "d_h_solv": 0.703820681449349, "d_expt_h": "Not available", "calc_charging": -6.91, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1527293": {"d_h_conf": 0.9821322245592765, "d_expt": 0.16, "iupac": "flurbiprofen", "calc_s (cal/mol.K)": -47.0129091377038, "d_vdw": 0.038, "d_calc": 0.05, "d_charging": 0.032, "calc_vdw": 1.591, "groups": ["aryl fluoride", "carboxylic acid", "aromatic"], "PubChemID": 3394, "smiles": "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O", "d_calc_s (cal/mol.K)": 2.894520378385685, "expt_s (cal/K.mol)": "Not available", "calc_h": -27.969898859406385, "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"], "nickname": " flurbiprofen", "h_conf": 4.922432648493282, "expt_h": "Not available", "expt": -8.42, "d_calc_h": 0.8615515996790027, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.953, "h_solv": -32.889600874356276, "d_h_solv": 1.108059120210631, "d_expt_h": "Not available", "calc_charging": -15.544, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_8882696": {"d_h_conf": 0.04051548687890669, "d_expt": 0.6, "iupac": "tetrahydrofuran", "calc_s (cal/mol.K)": -33.944946493107715, "d_vdw": 0.02, "d_calc": 0.022, "d_charging": 0.008, "calc_vdw": 1.014, "groups": ["dialkyl ether", "heterocyclic"], "PubChemID": 8028, "smiles": "C1CCOC1", "d_calc_s (cal/mol.K)": 2.375319169650912, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.321685796920065, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " tetrahydrofuran", "h_conf": 0.06882622963769836, "expt_h": "Not available", "expt": -3.47, "d_calc_h": 0.7078596172526384, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.201, "h_solv": -12.380107819163458, "d_h_solv": 0.708988364851603, "d_expt_h": "Not available", "calc_charging": -3.216, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9246351": {"d_h_conf": 0.022138647642369867, "d_expt": 0.6, "iupac": "dibromomethane", "calc_s (cal/mol.K)": -27.99234347295645, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.003, "calc_vdw": 0.783, "groups": ["alkyl bromide"], "PubChemID": 3024, "smiles": "C(Br)Br", "d_calc_s (cal/mol.K)": 2.382809610491991, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.750917206461963, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dibromomethane", "h_conf": 0.028269180859307526, "expt_h": "Not available", "expt": -1.96, "d_calc_h": 0.7101531117823783, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.405, "h_solv": -8.776032326035741, "d_h_solv": 0.7105513319340728, "d_expt_h": "Not available", "calc_charging": -1.188, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1235151": {"d_h_conf": 0.05340594605373805, "d_expt": 0.6, "iupac": "1-nitropentane", "calc_s (cal/mol.K)": -37.31138555240832, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.005, "calc_vdw": 1.058, "groups": ["nitro"], "PubChemID": 220639, "smiles": "CCCCC[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3980190865165603, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.449389602450537, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-nitropentane", "h_conf": 0.08873515658403992, "expt_h": "Not available", "expt": -2.82, "d_calc_h": 0.714459396718356, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.325, "h_solv": -12.54211624774277, "d_h_solv": 0.7162244985842675, "d_expt_h": "Not available", "calc_charging": -2.384, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_468867": {"d_h_conf": 0.06271172005758158, "d_expt": 0.1, "iupac": "heptachlor", "calc_s (cal/mol.K)": -42.40136742882023, "d_vdw": 0.041, "d_calc": 0.041, "d_charging": 0.005, "calc_vdw": 0.914, "groups": ["alkyl chloride", "alkene"], "PubChemID": 3589, "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", "d_calc_s (cal/mol.K)": 2.3509828668900687, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.61596769890275, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptachlor", "h_conf": 0.17969058178600378, "expt_h": "Not available", "expt": -2.55, "d_calc_h": 0.699745419790519, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.974, "h_solv": -13.797966534589, "d_h_solv": 0.7024540671522397, "d_expt_h": "Not available", "calc_charging": -1.887, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_9534740": {"d_h_conf": 0.10772649403944694, "d_expt": 0.22, "iupac": "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol", "calc_s (cal/mol.K)": -54.01280443403174, "d_vdw": 0.03, "d_calc": 0.073, "d_charging": 0.066, "calc_vdw": -1.002, "groups": ["hemiacetal", "primary alcohol", "secondary alcohol", "1,2-diol", "heterocyclic"], "PubChemID": 64689, "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O", "d_calc_s (cal/mol.K)": 2.381416992499369, "expt_s (cal/K.mol)": "Not available", "calc_h": -34.19891764200656, "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."], "nickname": " d-glucose", "h_conf": 11.502747123352906, "expt_h": "Not available", "expt": -25.47, "d_calc_h": 0.7062567923530095, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -18.095, "h_solv": -45.69815649672304, "d_h_solv": 0.7142517875059896, "d_expt_h": "Not available", "calc_charging": -17.093, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3525176": {"d_h_conf": 0.07065699133463565, "d_expt": 0.6, "iupac": "pentylbenzene", "calc_s (cal/mol.K)": -42.953612364493544, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.006, "calc_vdw": 2.713, "groups": ["aromatic"], "PubChemID": 10864, "smiles": "CCCCCc1ccccc1", "d_calc_s (cal/mol.K)": 2.340543370383012, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.900619526473747, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentylbenzene", "h_conf": 0.16119021649471652, "expt_h": "Not available", "expt": -0.23, "d_calc_h": 0.6974861318299386, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.094, "h_solv": -13.05573416106712, "d_h_solv": 0.70054861526355, "d_expt_h": "Not available", "calc_charging": -2.807, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3378420": {"d_h_conf": 0.0798382448878986, "d_expt": 0.6, "iupac": "nonan-1-ol", "calc_s (cal/mol.K)": -49.321725869031226, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.012, "calc_vdw": 2.589, "groups": ["primary alcohol"], "PubChemID": 8914, "smiles": "CCCCCCCCCO", "d_calc_s (cal/mol.K)": 2.359324914063727, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.269272567851658, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nonan-1-ol", "h_conf": 0.4111640384811178, "expt_h": "Not available", "expt": -3.88, "d_calc_h": 0.7026105578251826, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.564, "h_solv": -17.68776592817376, "d_h_solv": 0.7058640715926584, "d_expt_h": "Not available", "calc_charging": -5.153, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1199854": {"d_h_conf": 0.04252260614289832, "d_expt": 0.6, "iupac": "1-iodopropane", "calc_s (cal/mol.K)": -31.365809748700638, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.005, "calc_vdw": 1.559, "groups": ["alkyl iodide"], "PubChemID": 33643, "smiles": "CCCI", "d_calc_s (cal/mol.K)": 2.346985734400065, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.794716176575093, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-iodopropane", "h_conf": 0.05131025064134323, "expt_h": "Not available", "expt": -0.53, "d_calc_h": 0.6993757044764927, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.443, "h_solv": -9.844046907314604, "d_h_solv": 0.7006365902913368, "d_expt_h": "Not available", "calc_charging": -2.002, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6843802": {"d_h_conf": 0.05844690008188772, "d_expt": 0.6, "iupac": "1,2,2-trifluoroethoxybenzene", "calc_s (cal/mol.K)": -37.14208039461154, "d_vdw": 0.029, "d_calc": 0.038, "d_charging": 0.025, "calc_vdw": 2.363, "groups": ["alkyl fluoride", "aromatic"], "PubChemID": 21269179, "smiles": "c1ccc(cc1)O[C@@H](C(F)F)F", "d_calc_s (cal/mol.K)": 2.384946588812439, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.116911269653428, "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"], "nickname": " 1,2,2-trifluoroethoxybenzene", "h_conf": 0.32761968526437346, "expt_h": "Not available", "expt": -1.29, "d_calc_h": 0.710055730879692, "expt_reference": "J. Lu, 1994, Ph.D. Thesis, University of Western Ontario", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.043, "h_solv": -14.447235410327123, "d_h_solv": 0.7123548785762875, "d_expt_h": "Not available", "calc_charging": -5.406, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_313406": {"d_h_conf": 0.0393471117535276, "d_expt": 0.6, "iupac": "propan-1-ol", "calc_s (cal/mol.K)": -34.60091447155495, "d_vdw": 0.019, "d_calc": 0.023, "d_charging": 0.012, "calc_vdw": 1.83, "groups": ["primary alcohol"], "PubChemID": 1031, "smiles": "CCCO", "d_calc_s (cal/mol.K)": 2.35995085658187, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.646262649694108, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propan-1-ol", "h_conf": 0.1879540226687395, "expt_h": "Not available", "expt": -4.85, "d_calc_h": 0.7032433339356913, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.33, "h_solv": -13.828591504770584, "d_h_solv": 0.7043038904723407, "d_expt_h": "Not available", "calc_charging": -5.159, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8861672": {"d_h_conf": 0.04937983205610424, "d_expt": 0.6, "iupac": "2,4-dimethylpyridine", "calc_s (cal/mol.K)": -38.649383695780244, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.011, "calc_vdw": 1.716, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7936, "smiles": "Cc1ccnc(c1)C", "d_calc_s (cal/mol.K)": 2.3905860278716715, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.805313748896879, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,4-dimethylpyridine", "h_conf": 0.21537049776528683, "expt_h": "Not available", "expt": -4.86, "d_calc_h": 0.7122030318818247, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.282, "h_solv": -15.025418862329653, "d_h_solv": 0.7139128548820792, "d_expt_h": "Not available", "calc_charging": -4.998, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9028462": {"d_h_conf": 0.041467963506039866, "d_expt": 0.6, "iupac": "methyl 2,2,2-trifluoroacetate", "calc_s (cal/mol.K)": -30.03278122551852, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.007, "calc_vdw": 2.075, "groups": ["halogen derivative", "carboxylic acid ester"], "PubChemID": 9893, "smiles": "COC(=O)C(F)(F)F", "d_calc_s (cal/mol.K)": 2.3668821717691855, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.307273722388345, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 2,2,2-trifluoroacetate", "h_conf": 0.15393522420404424, "expt_h": "Not available", "expt": -1.1, "d_calc_h": 0.705311007286065, "expt_reference": "10.1139/v76-032", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.353, "h_solv": -10.477423641377355, "d_h_solv": 0.706409437163603, "d_expt_h": "Not available", "calc_charging": -3.428, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5665561": {"d_h_conf": 0.06155631044879019, "d_expt": 0.6, "iupac": "1,3-dimethylnaphthalene", "calc_s (cal/mol.K)": -50.107821174134244, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.651, "groups": ["aromatic"], "PubChemID": 11327, "smiles": "Cc1cc(c2ccccc2c1)C", "d_calc_s (cal/mol.K)": 2.363509087836955, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.934646883068126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3-dimethylnaphthalene", "h_conf": 0.17557241864858783, "expt_h": "Not available", "expt": -2.47, "d_calc_h": 0.7039071195472878, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.995, "h_solv": -18.10101800311749, "d_h_solv": 0.7063550575007954, "d_expt_h": "Not available", "calc_charging": -4.646, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2523689": {"d_h_conf": 0.066792236113233, "d_expt": 1.93, "iupac": "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one", "calc_s (cal/mol.K)": -54.61867071419266, "d_vdw": 0.034, "d_calc": 0.04, "d_charging": 0.022, "calc_vdw": -0.06, "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 15546, "smiles": "c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl", "d_calc_s (cal/mol.K)": 2.3406394953881433, "expt_s (cal/K.mol)": "Not available", "calc_h": -32.32355667343654, "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."], "nickname": " pyrazon", "h_conf": 0.8199951623143217, "expt_h": "Not available", "expt": -16.43, "d_calc_h": 0.6967143634547698, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -16.039, "h_solv": -33.14727999890573, "d_h_solv": 0.6998282003621503, "d_expt_h": "Not available", "calc_charging": -15.978, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_9507933": {"d_h_conf": 0.04801251816963965, "d_expt": 0.6, "iupac": "2,5-dimethylpyridine", "calc_s (cal/mol.K)": -41.494499116206285, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.011, "calc_vdw": 1.689, "groups": ["aromatic", "heterocyclic"], "PubChemID": 11526, "smiles": "Cc1ccc(nc1)C", "d_calc_s (cal/mol.K)": 2.336934727209809, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.536584911496902, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,5-dimethylpyridine", "h_conf": 0.18439463751940943, "expt_h": "Not available", "expt": -4.72, "d_calc_h": 0.6961942551881153, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.165, "h_solv": -15.720377508308651, "d_h_solv": 0.6978508327771529, "d_expt_h": "Not available", "calc_charging": -4.854, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9112978": {"d_h_conf": 0.044973976065913294, "d_expt": 0.6, "iupac": "pent-2-ene", "calc_s (cal/mol.K)": -30.20087729813027, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.003, "calc_vdw": 2.793, "groups": ["alkene"], "PubChemID": 21934815, "smiles": "CC/C=C\\C", "d_calc_s (cal/mol.K)": 2.336567760692325, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.630391566437538, "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"], "nickname": " pent-2-ene", "h_conf": 0.09658606225258344, "expt_h": "Not available", "expt": 1.31, "d_calc_h": 0.6962678989113156, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.374, "h_solv": -6.730385877043295, "d_h_solv": 0.6977216779310575, "d_expt_h": "Not available", "calc_charging": -0.419, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3682850": {"d_h_conf": 0.048996022403552365, "d_expt": 0.6, "iupac": "cyclohexanone", "calc_s (cal/mol.K)": -39.41904845315556, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.01, "calc_vdw": 1.062, "groups": ["ketone"], "PubChemID": 7967, "smiles": "C1CCC(=O)CC1", "d_calc_s (cal/mol.K)": 2.3773002774351477, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.932789296308329, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohexanone", "h_conf": 0.2520211940620763, "expt_h": "Not available", "expt": -4.91, "d_calc_h": 0.708315049561134, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.18, "h_solv": -16.196554708682534, "d_h_solv": 0.7099373637278149, "d_expt_h": "Not available", "calc_charging": -5.242, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4678740": {"d_h_conf": 0.05460468985691927, "d_expt": 0.2, "iupac": "m-bis(trifluoromethyl)benzene", "calc_s (cal/mol.K)": -34.958231634018766, "d_vdw": 0.03, "d_calc": 0.031, "d_charging": 0.006, "calc_vdw": 3.027, "groups": ["halogen derivative", "aromatic"], "PubChemID": 223106, "smiles": "c1cc(cc(c1)C(F)(F)F)C(F)(F)F", "d_calc_s (cal/mol.K)": 2.340029647219547, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.762796761682694, "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"], "nickname": " m-bis(trifluoromethyl)benzene", "h_conf": 0.3152549967368749, "expt_h": "Not available", "expt": 1.07, "d_calc_h": 0.6969907877379005, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.34, "h_solv": -11.087521217177537, "d_h_solv": 0.6989934861078292, "d_expt_h": "Not available", "calc_charging": -3.367, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_3264884": {"d_h_conf": 0.05598529077677783, "d_expt": 0.6, "iupac": "naphthalen-2-amine", "calc_s (cal/mol.K)": -44.37484949178169, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.015, "calc_vdw": 0.694, "groups": ["primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 7057, "smiles": "c1ccc2cc(ccc2c1)N", "d_calc_s (cal/mol.K)": 2.3574536169618825, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.23336137597471, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naphthalen-2-amine", "h_conf": 0.27009882390363515, "expt_h": "Not available", "expt": -7.47, "d_calc_h": 0.7021459810520243, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.003, "h_solv": -21.508038146183765, "d_h_solv": 0.704339487543542, "d_expt_h": "Not available", "calc_charging": -8.698, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4689084": {"d_h_conf": 0.04164643904027311, "d_expt": 0.2, "iupac": "2-acetoxyethyl acetate", "d_vdw": 0.028, "d_calc": 0.035, "d_charging": 0.02, "calc_vdw": 1.323, "groups": ["carboxylic acid ester"], "PubChemID": 8121, "smiles": "CC(=O)OCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3798167550469325, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.318978352518737, "notes": ["Called \"ethylene glycol diacetate\" in Nicholls et al., but renamed according to IUPAC \"CC(=O)OCCOC(=O)C\" for better automation. This was excluded from the set in v0.1 but re-added in v0.2 due to an error constructing v0.1.\n", "Topology and coordinate files re-generated Jan. 2014 for v0.2 from original .mol2 files.\n", "Experimental uncertainty not presently available; 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"], "expt_h": "Not available", "h_conf": 0.9301848609127955, "expt": -6.34, "d_calc_h": 0.708678607313502, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "calc": -8.327, "d_h_solv": 0.7088444822332715, "calc_charging": -9.651, "calc_reference": "10.1021/jm070549+", "calc_s": -46.929325348042056, "h_solv": -23.24916321343239}, "mobley_2681549": {"d_h_conf": 0.045023456391432855, "d_expt": 0.6, "iupac": "1,3,5-trichlorobenzene", "calc_s (cal/mol.K)": -35.11068701997727, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.003, "calc_vdw": 1.277, "groups": ["aryl chloride", "aromatic"], "PubChemID": 7950, "smiles": "c1c(cc(cc1Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.32235366007873, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.142251335006222, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3,5-trichlorobenzene", "h_conf": 0.1272583724060042, "expt_h": "Not available", "expt": -0.78, "d_calc_h": 0.6918433733464284, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.326, "h_solv": -10.273463539548128, "d_h_solv": 0.6933580910753111, "d_expt_h": "Not available", "calc_charging": -0.951, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2996632": {"d_h_conf": 0.02330409267114274, "d_expt": 0.6, "iupac": "chloroform", "calc_s (cal/mol.K)": -32.464165944923096, "d_vdw": 0.021, "d_calc": 0.021, "d_charging": 0.003, "calc_vdw": 1.492, "groups": ["halogen derivative"], "PubChemID": 6212, "smiles": "C(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3545645625438065, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.394191076478819, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloroform", "h_conf": 0.08563518776782009, "expt_h": "Not available", "expt": -1.08, "d_calc_h": 0.7016992574664108, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.285, "h_solv": -9.477522085015753, "d_h_solv": 0.7022184869744658, "d_expt_h": "Not available", "calc_charging": -1.207, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1592519": {"d_h_conf": 0.06666477153432276, "d_expt": 0.6, "iupac": "ethyl hexanoate", "calc_s (cal/mol.K)": -48.55737722988561, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 2.422, "groups": ["carboxylic acid ester"], "PubChemID": 31265, "smiles": "CCCCCC(=O)OCC", "d_calc_s (cal/mol.K)": 2.3752675463323896, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.406382021090394, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl hexanoate", "h_conf": 0.2551707872643969, "expt_h": "Not available", "expt": -2.23, "d_calc_h": 0.7074167353269729, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.929, "h_solv": -17.663542583804507, "d_h_solv": 0.710183775438409, "d_expt_h": "Not available", "calc_charging": -5.351, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7360181": {"d_h_conf": 0.07343074264016998, "d_expt": 0.2, "iupac": "1,1,1-trifluoro-2,2,2-trimethoxyethane", "calc_s (cal/mol.K)": -38.19428833196789, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.011, "calc_vdw": 2.342, "groups": ["halogen derivative", "orthocarboxylic acid derivative", "orthoester"], "PubChemID": 18927701, "smiles": "COC(C(F)(F)F)(OC)OC", "d_calc_s (cal/mol.K)": 2.3770219306923766, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.706627066176225, "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."], "nickname": " 1,1,1-trifluoro-2,2,2-trimethoxyethane", "h_conf": 0.5496391919283388, "expt_h": "Not available", "expt": -0.8, "d_calc_h": 0.7080738466538453, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.319, "h_solv": -14.253586517945998, "d_h_solv": 0.7117842238875737, "d_expt_h": "Not available", "calc_charging": -4.661, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3515580": {"d_h_conf": 0.11977035114245653, "d_expt": 0.1, "iupac": "2-methoxyphenol", "calc_s (cal/mol.K)": -40.23916820019982, "d_vdw": 0.026, "d_calc": 0.038, "d_charging": 0.028, "calc_vdw": 1.128, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "PubChemID": 460, "smiles": "COc1ccccc1O", "d_calc_s (cal/mol.K)": 2.345574535250813, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.743307998889577, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methoxyphenol", "h_conf": 1.5645514557561213, "expt_h": "Not available", "expt": -5.94, "d_calc_h": 0.6982998722500471, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.746, "h_solv": -18.316400603676115, "d_h_solv": 0.7084141998191287, "d_expt_h": "Not available", "calc_charging": -5.874, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_5631798": {"d_h_conf": 0.01968688153327576, "d_expt": 0.6, "iupac": "ammonia", "calc_s (cal/mol.K)": -24.292366708825753, "d_vdw": 0.009, "d_calc": 0.015, "d_charging": 0.012, "calc_vdw": 1.791, "groups": [""], "PubChemID": 222, "smiles": "N", "d_calc_s (cal/mol.K)": 2.35115515314838, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.260769134236398, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ammonia", "h_conf": 0.4204420639992895, "expt_h": "Not available", "expt": -4.29, "d_calc_h": 0.7008364048071721, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.018, "h_solv": -11.680877165123086, "d_h_solv": 0.7012662556620766, "d_expt_h": "Not available", "calc_charging": -5.809, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5732611": {"d_h_conf": 0.03951957503164677, "d_expt": 0.6, "iupac": "4-methyl-1H-imidazole", "calc_s (cal/mol.K)": -41.35841774983201, "d_vdw": 0.02, "d_calc": 0.025, "d_charging": 0.015, "calc_vdw": 0.742, "groups": ["aromatic", "heterocyclic"], "PubChemID": 13195, "smiles": "Cc1c[nH]cn1", "d_calc_s (cal/mol.K)": 2.378736411114084, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.536012252112414, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methyl-1H-imidazole", "h_conf": 0.11246695014486106, "expt_h": "Not available", "expt": -10.27, "d_calc_h": 0.7087794992630304, "expt_reference": "10.1021/bi00507a030", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.205, "h_solv": -20.654491469668155, "d_h_solv": 0.7098965830716808, "d_expt_h": "Not available", "calc_charging": -8.948, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4584540": {"d_h_conf": 0.0484552911074147, "d_expt": 0.6, "iupac": "2,6-dimethylpyridine", "calc_s (cal/mol.K)": -43.35316134315655, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 1.788, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7937, "smiles": "Cc1cccc(n1)C", "d_calc_s (cal/mol.K)": 2.3439731705742273, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.368745054462124, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,6-dimethylpyridine", "h_conf": 0.07944622607388059, "expt_h": "Not available", "expt": -4.59, "d_calc_h": 0.6982536435844081, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.443, "h_solv": -16.447673456966655, "d_h_solv": 0.6999621272918718, "d_expt_h": "Not available", "calc_charging": -5.231, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8006582": {"d_h_conf": 0.04334447904325027, "d_expt": 0.6, "iupac": "cyclopentane", "calc_s (cal/mol.K)": -33.95546981867628, "d_vdw": 0.021, "d_calc": 0.021, "d_charging": 0.001, "calc_vdw": 1.646, "groups": [""], "PubChemID": 9253, "smiles": "C1CCCC1", "d_calc_s (cal/mol.K)": 2.373237261122456, "expt_s (cal/K.mol)": -35.03110942, "calc_h": -8.47582332643833, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclopentane", "h_conf": 0.08456594353273314, "expt_h": -7.3613848, "expt": 1.2, "d_calc_h": 0.7072689955151146, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 0.80784028, "calc": 1.648, "h_solv": -8.56769234973879, "d_h_solv": 0.7086090836772164, "d_expt_h": 0.239006, "calc_charging": 0.003, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_4218209": {"d_h_conf": 0.052531655649154914, "d_expt": 0.6, "iupac": "4-methoxyaniline", "calc_s (cal/mol.K)": -42.899062325345106, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.015, "calc_vdw": 1.027, "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 7732, "smiles": "COc1ccc(cc1)N", "d_calc_s (cal/mol.K)": 2.3534305489437113, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.806355432301643, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methoxyaniline", "h_conf": 0.2678254707992324, "expt_h": "Not available", "expt": -7.48, "d_calc_h": 0.7010337025604098, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.016, "h_solv": -20.07369832446184, "d_h_solv": 0.7029812253968102, "d_expt_h": "Not available", "calc_charging": -8.043, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5026370": {"d_h_conf": 0.04223238730155605, "d_expt": 0.6, "iupac": "pyridine-4-carbonitrile", "calc_s (cal/mol.K)": -40.05080810773958, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.011, "calc_vdw": 0.239, "groups": ["carbonitrile", "aromatic", "heterocyclic"], "PubChemID": 7506, "smiles": "c1cnccc1C#N", "d_calc_s (cal/mol.K)": 2.3409907635846197, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.706148437322554, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyridine-4-carbonitrile", "h_conf": 0.17741611217551254, "expt_h": "Not available", "expt": -6.02, "d_calc_h": 0.69748196404812, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.765, "h_solv": -17.88787580924584, "d_h_solv": 0.6987953473363546, "d_expt_h": "Not available", "calc_charging": -6.005, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2481002": {"d_h_conf": 0.030316975936450847, "d_expt": 0.1, "iupac": "trichloro(nitro)methane", "calc_s (cal/mol.K)": -33.60964181514038, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.002, "calc_vdw": 0.04, "groups": ["halogen derivative"], "PubChemID": 6423, "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3820719158987265, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.399714707184103, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization."], "nickname": " trichloro(nitro)methane", "h_conf": 0.0797676683176192, "expt_h": "Not available", "expt": -1.45, "d_calc_h": 0.7098091147370537, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.379, "h_solv": -10.48435030706507, "d_h_solv": 0.7105542112011877, "d_expt_h": "Not available", "calc_charging": -0.42, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_5917842": {"d_h_conf": 0.10672604782474522, "d_expt": 0.1, "iupac": "4-methyl-2-methoxyphenol", "calc_s (cal/mol.K)": -41.60384724976971, "d_vdw": 0.028, "d_calc": 0.036, "d_charging": 0.022, "calc_vdw": 1.331, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "PubChemID": 7144, "smiles": "Cc1ccc(c(c1)OC)O", "d_calc_s (cal/mol.K)": 2.3798350003569264, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.951187057518837, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methyl-2-methoxyphenol", "h_conf": 1.3441660767981993, "expt_h": "Not available", "expt": -5.8, "d_calc_h": 0.7086339591679957, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.547, "h_solv": -18.29327639342847, "d_h_solv": 0.7165504284203787, "d_expt_h": "Not available", "calc_charging": -5.878, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2958326": {"d_h_conf": 0.061233624700927844, "d_expt": 0.6, "iupac": "N-propylpropan-1-amine", "calc_s (cal/mol.K)": -53.231703347057056, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.014, "calc_vdw": 2.494, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "PubChemID": 8902, "smiles": "CCCNCCC", "d_calc_s (cal/mol.K)": 2.3383957893188705, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.10403235292506, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-propylpropan-1-amine", "h_conf": 0.21181245552723205, "expt_h": "Not available", "expt": -3.65, "d_calc_h": 0.6965469598865064, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.233, "h_solv": -18.317997915814825, "d_h_solv": 0.6988725332149189, "d_expt_h": "Not available", "calc_charging": -4.727, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8789864": {"d_h_conf": 0.12430048994760917, "d_expt": 0.6, "iupac": "3,3,3-trimethoxypropanenitrile", "calc_s (cal/mol.K)": -43.65721399691012, "d_vdw": 0.029, "d_calc": 0.034, "d_charging": 0.017, "calc_vdw": 0.98, "groups": ["carbonitrile", "orthocarboxylic acid derivative", "orthoester"], "PubChemID": 144381, "smiles": "COC(CC#N)(OC)OC", "d_calc_s (cal/mol.K)": 2.3487424117761546, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.875398353178753, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,3,3-trimethoxypropanenitrile", "h_conf": 1.302065805986077, "expt_h": "Not available", "expt": -6.4, "d_calc_h": 0.6994516760531256, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.859, "h_solv": -20.18887964103535, "d_h_solv": 0.7102951147228854, "d_expt_h": "Not available", "calc_charging": -6.839, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_172879": {"d_h_conf": 0.0618586392832102, "d_expt": 0.1, "iupac": "dibenzo-p-dioxin", "calc_s (cal/mol.K)": -43.38660832242598, "d_vdw": 0.019, "d_calc": 0.02, "d_charging": 0.007, "calc_vdw": 0.148, "groups": ["diaryl ether", "aromatic", "heterocyclic"], "PubChemID": 9216, "smiles": "c1ccc2c(c1)Oc3ccccc3O2", "d_calc_s (cal/mol.K)": 2.3912788325965235, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.835717271331305, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dibenzo-p-dioxin", "h_conf": 0.2958723701675794, "expt_h": "Not available", "expt": -3.15, "d_calc_h": 0.7126792079988383, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.9, "h_solv": -18.13600258142877, "d_h_solv": 0.7152582069618066, "d_expt_h": "Not available", "calc_charging": -5.048, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_9114381": {"d_h_conf": 0.043736552202106455, "d_expt": 0.6, "iupac": "methyl 2-cyanoacetate", "calc_s (cal/mol.K)": -35.81230750040011, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.011, "calc_vdw": 0.499, "groups": ["carboxylic acid ester", "carbonitrile"], "PubChemID": 7747, "smiles": "COC(=O)CC#N", "d_calc_s (cal/mol.K)": 2.393312351921633, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.03743948124429, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 2-cyanoacetate", "h_conf": 0.3424237689183991, "expt_h": "Not available", "expt": -6.72, "d_calc_h": 0.7131280020308146, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.36, "h_solv": -17.38965843506852, "d_h_solv": 0.7144721836538587, "d_expt_h": "Not available", "calc_charging": -6.859, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2613240": {"d_h_conf": 0.05246316349658979, "d_expt": 0.1, "iupac": "1,2-dimethoxybenzene", "calc_s (cal/mol.K)": -41.77074097996611, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.016, "calc_vdw": 1.666, "groups": ["alkyl aryl ether", "aromatic"], "PubChemID": 7043, "smiles": "COc1ccccc1OC", "d_calc_s (cal/mol.K)": 2.3506770091847184, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.508946423176894, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dimethoxybenzene", "h_conf": 0.5875717976878878, "expt_h": "Not available", "expt": -5.33, "d_calc_h": 0.7001234322019285, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.055, "h_solv": -17.09900930799298, "d_h_solv": 0.7020495632075289, "d_expt_h": "Not available", "calc_charging": -5.721, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2864987": {"d_h_conf": 0.055006909845431134, "d_expt": 0.6, "iupac": "pentan-2-ol", "calc_s (cal/mol.K)": -42.44731125139223, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.012, "calc_vdw": 2.189, "groups": ["secondary alcohol"], "PubChemID": 22386, "smiles": "CCC[C@@H](C)O", "d_calc_s (cal/mol.K)": 2.380960679810183, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.600665849602592, "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"], "nickname": " pentan-2-ol", "h_conf": 0.21155218668422873, "expt_h": "Not available", "expt": -4.39, "d_calc_h": 0.7093697762680716, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.945, "h_solv": -15.816887251852384, "d_h_solv": 0.7110233058064331, "d_expt_h": "Not available", "calc_charging": -5.134, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4850657": {"d_h_conf": 0.03463937437426956, "d_expt": 0.6, "iupac": "methanesulfonyl chloride", "calc_s (cal/mol.K)": -32.3846887939091, "d_vdw": 0.02, "d_calc": 0.023, "d_charging": 0.011, "calc_vdw": 0.419, "groups": ["sulfonyl halide"], "PubChemID": 31297, "smiles": "CS(=O)(=O)Cl", "d_calc_s (cal/mol.K)": 2.3649949350644337, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.874494963903999, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methanesulfonyl chloride", "h_conf": 0.2388410147463882, "expt_h": "Not available", "expt": -4.87, "d_calc_h": 0.7047480283280046, "expt_reference": "10.1139/v98-084", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.219, "h_solv": -16.122632790840726, "d_h_solv": 0.705632247968415, "d_expt_h": "Not available", "calc_charging": -6.638, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2844990": {"d_h_conf": 0.06272650847231964, "d_expt": 1.0, "iupac": "1,2,3,7-tetrachlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -47.9998236753606, "d_vdw": 0.039, "d_calc": 0.039, "d_charging": 0.006, "calc_vdw": -0.461, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 48889, "smiles": "c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3728479974490035, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.971147428808763, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3,7-tetrachlorodibenzo-p-dioxin", "h_conf": 0.2527000738727099, "expt_h": "Not available", "expt": -3.84, "d_calc_h": 0.7063888471109842, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.66, "h_solv": -17.228645201926884, "d_h_solv": 0.709073843520383, "d_expt_h": "Not available", "calc_charging": -2.199, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_9407874": {"d_h_conf": 0.06565142625231875, "d_expt": 0.6, "iupac": "octan-2-one", "calc_s (cal/mol.K)": -43.986099214921, "d_vdw": 0.03, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.651, "groups": ["ketone"], "PubChemID": 8093, "smiles": "CCCCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.335857555036836, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.872455480928693, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octan-2-one", "h_conf": 0.24096383126946092, "expt_h": "Not available", "expt": -2.88, "d_calc_h": 0.6957456465136138, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.758, "h_solv": -16.120569800875757, "d_h_solv": 0.6982332369695127, "d_expt_h": "Not available", "calc_charging": -5.409, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6714389": {"d_h_conf": 0.029011054380845145, "d_expt": 0.6, "iupac": "methanamine", "calc_s (cal/mol.K)": -30.898767087459756, "d_vdw": 0.013, "d_calc": 0.017, "d_charging": 0.011, "calc_vdw": 1.707, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 6329, "smiles": "CN", "d_calc_s (cal/mol.K)": 2.3890203646577404, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.795467407126125, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methanamine", "h_conf": 0.30483770813256184, "expt_h": "Not available", "expt": -4.55, "d_calc_h": 0.7120835249958641, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.583, "h_solv": -13.10011039812392, "d_h_solv": 0.712845483067999, "d_expt_h": "Not available", "calc_charging": -5.29, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5880265": {"d_h_conf": 0.06874257057322125, "d_expt": 0.6, "iupac": "2-butoxyethanol", "calc_s (cal/mol.K)": -47.2704037432179, "d_vdw": 0.027, "d_calc": 0.035, "d_charging": 0.023, "calc_vdw": 1.957, "groups": ["primary alcohol", "dialkyl ether"], "PubChemID": 8133, "smiles": "CCCCOCCO", "d_calc_s (cal/mol.K)": 2.353071590309345, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.943670876040414, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-butoxyethanol", "h_conf": 2.950933038896038, "expt_h": "Not available", "expt": -6.25, "d_calc_h": 0.7006947067440534, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.85, "h_solv": -20.899512903612262, "d_h_solv": 0.7037269899587961, "d_expt_h": "Not available", "calc_charging": -5.807, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7375018": {"d_h_conf": 0.07908885321468856, "d_expt": 0.6, "iupac": "undecan-2-one", "calc_s (cal/mol.K)": -50.91417708941259, "d_vdw": 0.035, "d_calc": 0.036, "d_charging": 0.01, "calc_vdw": 3.046, "groups": ["ketone"], "PubChemID": 8163, "smiles": "CCCCCCCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.373550954459535, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.381061899208362, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " undecan-2-one", "h_conf": 0.12083721287684399, "expt_h": "Not available", "expt": -2.15, "d_calc_h": 0.7067579483165536, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.201, "h_solv": -17.496002658600492, "d_h_solv": 0.7100714491225901, "d_expt_h": "Not available", "calc_charging": -5.248, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1873346": {"d_h_conf": 0.046140576897649326, "d_expt": 0.2, "iupac": "toluene", "calc_s (cal/mol.K)": -33.006535114632435, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.009, "calc_vdw": 2.013, "groups": ["aromatic"], "PubChemID": 1140, "smiles": "Cc1ccccc1", "d_calc_s (cal/mol.K)": 2.344962419761724, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.630898444427658, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " toluene", "h_conf": 0.12225641541884866, "expt_h": "Not available", "expt": -0.9, "d_calc_h": 0.6987034315113747, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.79, "h_solv": -10.752121596663024, "d_h_solv": 0.7002488241786914, "d_expt_h": "Not available", "calc_charging": -2.803, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_6804509": {"d_h_conf": 0.04379861615657283, "d_expt": 0.6, "iupac": "1,2,4,5-tetrachlorobenzene", "calc_s (cal/mol.K)": -38.0223771195952, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.003, "calc_vdw": 0.987, "groups": ["aryl chloride", "aromatic"], "PubChemID": 7270, "smiles": "c1c(c(cc(c1Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3806516368975714, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.301371738207308, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,4,5-tetrachlorobenzene", "h_conf": 0.14546886617919938, "expt_h": "Not available", "expt": -1.34, "d_calc_h": 0.7091570129597259, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.035, "h_solv": -11.446845288167973, "d_h_solv": 0.7105382540534348, "d_expt_h": "Not available", "calc_charging": -0.953, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3663158": {"d_h_conf": 0.05707973435940853, "d_expt": 0.6, "iupac": "naphthalen-2-ol", "calc_s (cal/mol.K)": -41.510290106508755, "d_vdw": 0.028, "d_calc": 0.033, "d_charging": 0.018, "calc_vdw": 0.758, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 8663, "smiles": "c1ccc2cc(ccc2c1)O", "d_calc_s (cal/mol.K)": 2.3756789718976603, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.225292995255586, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naphthalen-2-ol", "h_conf": 0.3267968313663062, "expt_h": "Not available", "expt": -8.11, "d_calc_h": 0.7075395352304088, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.849, "h_solv": -20.550623912173137, "d_h_solv": 0.7097343580468933, "d_expt_h": "Not available", "calc_charging": -8.607, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3572203": {"d_h_conf": 0.06937648780793666, "d_expt": 0.6, "iupac": "pentyl propanoate", "calc_s (cal/mol.K)": -49.564625216274436, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 2.418, "groups": ["carboxylic acid ester"], "PubChemID": 12217, "smiles": "CCCCCOC(=O)CC", "d_calc_s (cal/mol.K)": 2.3527790631078997, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.95369300823222, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentyl propanoate", "h_conf": 0.2480107596394858, "expt_h": "Not available", "expt": -2.11, "d_calc_h": 0.7007044329265513, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.176, "h_solv": -17.196004429624264, "d_h_solv": 0.7036792392675717, "d_expt_h": "Not available", "calc_charging": -4.594, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6081058": {"d_h_conf": 0.06272940499990749, "d_expt": 0.6, "iupac": "oct-2-enal", "calc_s (cal/mol.K)": -42.7249375217199, "d_vdw": 0.029, "d_calc": 0.03, "d_charging": 0.01, "calc_vdw": 2.68, "groups": ["aldehyde", "alkene"], "PubChemID": 16900, "smiles": "CCCCC/C=C/C=O", "d_calc_s (cal/mol.K)": 2.358929860463788, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.444440122100787, "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"], "nickname": " oct-2-enal", "h_conf": 0.20664933127067692, "expt_h": "Not available", "expt": -3.43, "d_calc_h": 0.7026748194360266, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.706, "h_solv": -15.656149502153314, "d_h_solv": 0.705031021218146, "d_expt_h": "Not available", "calc_charging": -5.386, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8705848": {"d_h_conf": 0.05800036263892766, "d_expt": 0.6, "iupac": "N-isopropylpropan-2-amine", "calc_s (cal/mol.K)": -52.4779751815428, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.013, "calc_vdw": 2.472, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "PubChemID": 7912, "smiles": "CC(C)NC(C)C", "d_calc_s (cal/mol.K)": 2.350724614691497, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.631308300376986, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-Propanamine", "h_conf": 0.0606702374491423, "expt_h": "Not available", "expt": -3.22, "d_calc_h": 0.7002261890181145, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.985, "h_solv": -17.69715324087231, "d_h_solv": 0.7025224047156071, "d_expt_h": "Not available", "calc_charging": -4.457, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7769613": {"d_h_conf": 0.04401663347323767, "d_expt": 0.6, "iupac": "2-bromo-2-methyl-propane", "calc_s (cal/mol.K)": -31.526035554016236, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.004, "calc_vdw": 1.829, "groups": ["alkyl bromide"], "PubChemID": 10485, "smiles": "CC(C)(C)Br", "d_calc_s (cal/mol.K)": 2.3595738885820285, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.96148750042994, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-bromo-2-methyl-propane", "h_conf": 0.10428148667031495, "expt_h": "Not available", "expt": 0.84, "d_calc_h": 0.7030974580849798, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.438, "h_solv": -9.060680968269848, "d_h_solv": 0.7044786854564989, "d_expt_h": "Not available", "calc_charging": -1.391, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8320545": {"d_h_conf": 0.035049149497035866, "d_expt": 0.6, "iupac": "1-nitroethane", "calc_s (cal/mol.K)": -30.76961773558822, "d_vdw": 0.019, "d_calc": 0.02, "d_charging": 0.005, "calc_vdw": 0.68, "groups": ["nitro"], "PubChemID": 6587, "smiles": "CC[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3621604129772344, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.012961527865627, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-nitroethane", "h_conf": 0.12204624675714253, "expt_h": "Not available", "expt": -3.71, "d_calc_h": 0.7039940911346917, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.839, "h_solv": -11.135491746322199, "d_h_solv": 0.7049089696254914, "d_expt_h": "Not available", "calc_charging": -2.519, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8785107": {"d_h_conf": 0.05096295603601612, "d_expt": 0.6, "iupac": "2,5-dimethyltetrahydrofuran", "calc_s (cal/mol.K)": -41.01097266157537, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 1.608, "groups": ["dialkyl ether", "heterocyclic"], "PubChemID": 13855, "smiles": "C[C@H]1CC[C@@H](O1)C", "d_calc_s (cal/mol.K)": 2.3975385489164673, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.014421499048694, "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"], "nickname": " 2,5-dimethyltetrahydrofuran", "h_conf": 0.14672997699108276, "expt_h": "Not available", "expt": -2.92, "d_calc_h": 0.7143160221420424, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.787, "h_solv": -14.169531939213343, "d_h_solv": 0.716140189841391, "d_expt_h": "Not available", "calc_charging": -3.395, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5393242": {"d_h_conf": 0.08517144741919695, "d_expt": 0.13, "iupac": "diazinon", "calc_s (cal/mol.K)": -72.495192936534, "d_vdw": 0.043, "d_calc": 0.049, "d_charging": 0.023, "calc_vdw": 2.733, "groups": ["thiophosphoric acid ester", "aromatic", "heterocyclic"], "PubChemID": 3017, "smiles": "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C", "d_calc_s (cal/mol.K)": 2.3452025208669514, "expt_s (cal/K.mol)": "Not available", "calc_h": -32.36744177402761, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diazinon", "h_conf": 1.3037276480679763, "expt_h": "Not available", "expt": -6.48, "d_calc_h": 0.6975031106126532, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.753, "h_solv": -33.68569086220601, "d_h_solv": 0.7020836513332839, "d_expt_h": "Not available", "calc_charging": -13.486, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_8449031": {"d_h_conf": 0.05652575807270226, "d_expt": 0.6, "iupac": "N,N-diethylethanamine", "calc_s (cal/mol.K)": -50.2496993302025, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.013, "calc_vdw": 2.321, "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)"], "PubChemID": 8471, "smiles": "CCN(CC)CC", "d_calc_s (cal/mol.K)": 2.367614956436186, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.936947855299877, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-diethylethanamine", "h_conf": -0.0020721596455081266, "expt_h": "Not available", "expt": -3.22, "d_calc_h": 0.705308457978966, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.955, "h_solv": -16.929302794818376, "d_h_solv": 0.7074245302481829, "d_expt_h": "Not available", "calc_charging": -4.276, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1079207": {"d_h_conf": 0.04318698633384754, "d_expt": 0.6, "iupac": "1,3-dichlorobenzene", "calc_s (cal/mol.K)": -34.614013248612835, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.005, "calc_vdw": 1.484, "groups": ["aryl chloride", "aromatic"], "PubChemID": 10943, "smiles": "c1cc(cc(c1)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3873031201299777, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.430168050073917, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3-dichlorobenzene", "h_conf": 0.10759761356069386, "expt_h": "Not available", "expt": -0.98, "d_calc_h": 0.7112993972047329, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.11, "h_solv": -10.53761343182375, "d_h_solv": 0.7125898621407245, "d_expt_h": "Not available", "calc_charging": -1.595, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4983965": {"d_h_conf": 0.04480190943100512, "d_expt": 0.6, "iupac": "ethylsulfanylethane", "calc_s (cal/mol.K)": -30.81375048274727, "d_vdw": 0.023, "d_calc": 0.024, "d_charging": 0.006, "calc_vdw": 2.407, "groups": ["thioether"], "PubChemID": 9609, "smiles": "CCSCC", "d_calc_s (cal/mol.K)": 2.3520107855458336, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.888119706431098, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethylsulfanylethane", "h_conf": 0.06042929136125185, "expt_h": "Not available", "expt": -1.46, "d_calc_h": 0.7008412013702002, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.299, "h_solv": -8.941312449116875, "d_h_solv": 0.7022340994543963, "d_expt_h": "Not available", "calc_charging": -2.109, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2294995": {"d_h_conf": 0.04364298236154439, "d_expt": 0.6, "iupac": "ethyl formate", "calc_s (cal/mol.K)": -33.37118633479078, "d_vdw": 0.02, "d_calc": 0.023, "d_charging": 0.01, "calc_vdw": 1.438, "groups": ["carboxylic acid ester"], "PubChemID": 8025, "smiles": "CCOC=O", "d_calc_s (cal/mol.K)": 2.387579321340396, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.81661920571787, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl formate", "h_conf": 0.16255967198229665, "expt_h": "Not available", "expt": -2.56, "d_calc_h": 0.7114851141281711, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.867, "h_solv": -13.986973416031052, "d_h_solv": 0.712858559949875, "d_expt_h": "Not available", "calc_charging": -5.305, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5346580": {"d_h_conf": 0.04977365424729124, "d_expt": 0.6, "iupac": "3,3-dimethylbutan-2-one", "calc_s (cal/mol.K)": -39.773389688104146, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 2.116, "groups": ["ketone"], "PubChemID": 6416, "smiles": "CC(=O)C(C)(C)C", "d_calc_s (cal/mol.K)": 2.374774312191886, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.092436135508251, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,3-dimethylbutan-2-one", "h_conf": 0.12008571839578895, "expt_h": "Not available", "expt": -3.11, "d_calc_h": 0.7074851027045507, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.234, "h_solv": -15.213113100411798, "d_h_solv": 0.7092135955948263, "d_expt_h": "Not available", "calc_charging": -5.35, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9121449": {"d_h_conf": 0.034410312438229236, "d_expt": 0.6, "iupac": "but-1-yne", "calc_s (cal/mol.K)": -29.566083885966275, "d_vdw": 0.019, "d_calc": 0.019, "d_charging": 0.003, "calc_vdw": 1.097, "groups": ["alkyne"], "PubChemID": 7846, "smiles": "CCC#C", "d_calc_s (cal/mol.K)": 2.3588809737636756, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.531127910600844, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " but-1-yne", "h_conf": 0.044128357683394744, "expt_h": "Not available", "expt": -0.16, "d_calc_h": 0.7030436683806983, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.284, "h_solv": -8.580270250889294, "d_h_solv": 0.7039859475830259, "d_expt_h": "Not available", "calc_charging": -0.813, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2689721": {"d_h_conf": 0.050124279205809925, "d_expt": 0.6, "iupac": "cyclohexane", "calc_s (cal/mol.K)": -32.07079324776099, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.0, "calc_vdw": 1.484, "groups": [""], "PubChemID": 8078, "smiles": "C1CCCCC1", "d_calc_s (cal/mol.K)": 2.347159302187546, "expt_s (cal/K.mol)": -37.050710120000005, "calc_h": -8.058907006819936, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohexane", "h_conf": 0.13752495116768113, "expt_h": -7.93738926, "expt": 1.23, "d_calc_h": 0.6993938819710123, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 0.28919726, "calc": 1.503, "h_solv": -8.207054632279027, "d_h_solv": 0.7011493116627155, "d_expt_h": 0.0717018, "calc_charging": 0.019, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_627267": {"d_h_conf": 0.04608372501485542, "d_expt": 0.6, "iupac": "1-bromo-2-methyl-propane", "calc_s (cal/mol.K)": -30.286567822666825, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.003, "calc_vdw": 1.794, "groups": ["alkyl bromide"], "PubChemID": 6555, "smiles": "CC(C)CBr", "d_calc_s (cal/mol.K)": 2.362511714221603, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.273940196328113, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromo-2-methyl-propane", "h_conf": -0.0422063029610265, "expt_h": "Not available", "expt": -0.03, "d_calc_h": 0.7039738803120441, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.756, "h_solv": -8.241692029420552, "d_h_solv": 0.705361553906802, "d_expt_h": "Not available", "calc_charging": -1.038, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8221999": {"d_h_conf": 0.04260014112160501, "d_expt": 0.6, "iupac": "butanenitrile", "calc_s (cal/mol.K)": -31.165492111815027, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.007, "calc_vdw": 1.396, "groups": ["carbonitrile"], "PubChemID": 8008, "smiles": "CCCC#N", "d_calc_s (cal/mol.K)": 2.3669577859317554, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.578991473137648, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butanenitrile", "h_conf": 0.07505993941689258, "expt_h": "Not available", "expt": -3.64, "d_calc_h": 0.7053654627110634, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.287, "h_solv": -11.647335798947298, "d_h_solv": 0.7064854630120553, "d_expt_h": "Not available", "calc_charging": -3.683, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8436428": {"d_h_conf": 0.06001763713023272, "d_expt": 0.6, "iupac": "2,4-dimethylpentane", "calc_s (cal/mol.K)": -34.91817287957919, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 2.744, "groups": [""], "PubChemID": 7907, "smiles": "CC(C)CC(C)C", "d_calc_s (cal/mol.K)": 2.3671037734904092, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.654853244046535, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,4-dimethylpentane", "h_conf": 0.1665429048063603, "expt_h": "Not available", "expt": 2.83, "d_calc_h": 0.7051963354147219, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.756, "h_solv": -7.821554023091493, "d_h_solv": 0.7076442316073378, "d_expt_h": "Not available", "calc_charging": 0.012, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2295058": {"d_h_conf": 0.05552672228591485, "d_expt": 0.26, "iupac": "methyl paraben", "calc_s (cal/mol.K)": -44.66614190111905, "d_vdw": 0.028, "d_calc": 0.033, "d_charging": 0.017, "calc_vdw": 0.676, "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "PubChemID": 7456, "smiles": "COC(=O)c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3449116275964195, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.102210207818644, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl paraben", "h_conf": 0.4269917669307314, "expt_h": "Not available", "expt": -9.51, "d_calc_h": 0.6983561483978817, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.785, "h_solv": -23.524871839152137, "d_h_solv": 0.7004493204538372, "d_expt_h": "Not available", "calc_charging": -10.461, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3269565": {"d_h_conf": 0.04635432492635541, "d_expt": 0.6, "iupac": "2-methoxypropane", "calc_s (cal/mol.K)": -37.17392742753271, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 2.165, "groups": ["dialkyl ether"], "PubChemID": 11721, "smiles": "CC(C)OC", "d_calc_s (cal/mol.K)": 2.3535128837035506, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.740406462518877, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methoxypropane", "h_conf": 0.10765578528628389, "expt_h": "Not available", "expt": -2.01, "d_calc_h": 0.7013228231934677, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.657, "h_solv": -11.850448461639072, "d_h_solv": 0.702699314861844, "d_expt_h": "Not available", "calc_charging": -2.822, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1424265": {"d_h_conf": 0.04902332353132234, "d_expt": 0.6, "iupac": "m-xylene", "calc_s (cal/mol.K)": -40.666282332646574, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.009, "calc_vdw": 2.236, "groups": ["aromatic"], "PubChemID": 7929, "smiles": "Cc1cccc(c1)C", "d_calc_s (cal/mol.K)": 2.3535701048534627, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.821652077478575, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " m-xylene", "h_conf": 0.1184410911899833, "expt_h": "Not available", "expt": -0.83, "d_calc_h": 0.7011580744057577, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.697, "h_solv": -12.934540594453988, "d_h_solv": 0.7027775913515749, "d_expt_h": "Not available", "calc_charging": -2.932, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9055303": {"d_h_conf": 0.018629139986723626, "d_expt": 0.2, "iupac": "methane", "calc_s (cal/mol.K)": -21.58623671783604, "d_vdw": 0.006, "d_calc": 0.006, "d_charging": 0.0, "calc_vdw": 2.443, "groups": [""], "PubChemID": 297, "smiles": "C", "d_calc_s (cal/mol.K)": 2.3507041943843627, "expt_s (cal/K.mol)": "Not available", "calc_h": -3.989936477422816, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " methane", "h_conf": 0.0066176772169061785, "expt_h": "Not available", "expt": 2.0, "d_calc_h": 0.7008367724424586, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.446, "h_solv": -3.996583080212638, "d_h_solv": 0.7011786046252293, "d_expt_h": "Not available", "calc_charging": 0.003, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_9414831": {"d_h_conf": 0.05500393301373876, "d_expt": 0.6, "iupac": "1-methylnaphthalene", "calc_s (cal/mol.K)": -42.2506081800885, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.01, "calc_vdw": 1.39, "groups": ["aromatic"], "PubChemID": 7002, "smiles": "Cc1cccc2c1cccc2", "d_calc_s (cal/mol.K)": 2.3643627630164823, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.809018828893386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylnaphthalene", "h_conf": 0.1168133132420229, "expt_h": "Not available", "expt": -2.44, "d_calc_h": 0.7042528045703396, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.212, "h_solv": -15.929872295743197, "d_h_solv": 0.7063385369237543, "d_expt_h": "Not available", "calc_charging": -4.602, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8208692": {"d_h_conf": 0.062443072603297775, "d_expt": 0.25, "iupac": "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene", "calc_s (cal/mol.K)": -48.12725359909023, "d_vdw": 0.046, "d_calc": 0.046, "d_charging": 0.004, "calc_vdw": 1.189, "groups": ["aryl chloride", "aromatic"], "PubChemID": 39253, "smiles": "c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3660132486391525, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.388140660568752, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2',3,3',4,4',5,6'-octachloro-biphenyl", "h_conf": 0.20809992174994102, "expt_h": "Not available", "expt": -4.61, "d_calc_h": 0.7039254511780907, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.039, "h_solv": -14.603798119701532, "d_h_solv": 0.706559836000216, "d_expt_h": "Not available", "calc_charging": -1.228, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_8885088": {"d_h_conf": 0.04050125003329152, "d_expt": 0.6, "iupac": "cyclopentene", "calc_s (cal/mol.K)": -30.784184752938877, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.004, "calc_vdw": 1.79, "groups": ["alkene"], "PubChemID": 8882, "smiles": "C1CC=CC1", "d_calc_s (cal/mol.K)": 2.3607261077230266, "expt_s (cal/K.mol)": -28.472784779999998, "calc_h": -7.9483046840887255, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclopentene", "h_conf": 0.057203916593360445, "expt_h": -6.1424541999999995, "expt": 0.56, "d_calc_h": 0.7035662803818439, "expt_reference": "10.1021/ct050097l", 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0.7077941438359514, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.775, "h_solv": -17.264005602556313, "d_h_solv": 0.7100737201283399, "d_expt_h": "Not available", "calc_charging": -2.456, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1723043": {"d_h_conf": 0.04951990593846944, "d_expt": 0.03, "iupac": "octafluorocyclobutane", "calc_s (cal/mol.K)": -31.46757058223818, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.002, "calc_vdw": 3.665, "groups": ["alkyl fluoride"], "PubChemID": 8263, "smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", "d_calc_s (cal/mol.K)": 2.3708904244992537, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.305056169094314, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octafluorocyclobutane", "h_conf": 0.18228133067649133, "expt_h": "Not available", "expt": 3.43, "d_calc_h": 0.7064387588297238, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": 3.077, "h_solv": -6.491672320977415, "d_h_solv": 0.7081610513847292, "d_expt_h": "Not available", "calc_charging": -0.589, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_1563176": {"d_h_conf": 0.04973973706097156, "d_expt": 0.6, "iupac": "butane-1-thiol", "calc_s (cal/mol.K)": -30.278223673077374, "d_vdw": 0.023, "d_calc": 0.024, "d_charging": 0.006, "calc_vdw": 2.222, "groups": ["thiol (sulfanyl)", "alkylthiol"], "PubChemID": 8012, "smiles": "CCCCS", "d_calc_s (cal/mol.K)": 2.346197223648795, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.201452388128018, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butane-1-thiol", "h_conf": 0.07966904807859829, "expt_h": "Not available", "expt": -0.99, "d_calc_h": 0.6991068693488758, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.174, "h_solv": -9.278839948252655, "d_h_solv": 0.7007094221158229, "d_expt_h": "Not available", "calc_charging": -2.396, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8573194": {"d_h_conf": 0.04492833950304936, "d_expt": 0.6, "iupac": "butanal", "calc_s (cal/mol.K)": -33.760955899506634, "d_vdw": 0.021, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 2.022, "groups": ["aldehyde"], "PubChemID": 261, "smiles": "CCCC=O", "d_calc_s (cal/mol.K)": 2.3721740276301184, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.109829001437902, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butanal", "h_conf": 0.09514012401217921, "expt_h": "Not available", "expt": -3.18, "d_calc_h": 0.7068896109098671, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.044, "h_solv": -13.214505674131715, "d_h_solv": 0.7081788002945023, "d_expt_h": "Not available", "calc_charging": -5.066, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7814642": {"d_h_conf": 0.044086484553671985, "d_expt": 0.6, "iupac": "1,2,4-trichlorobenzene", "calc_s (cal/mol.K)": -37.22175144106019, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.004, "calc_vdw": 1.233, "groups": ["aryl chloride", "aromatic"], "PubChemID": 13, "smiles": "c1cc(c(cc1Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.344127594671259, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.214665192152097, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,4-trichlorobenzene", "h_conf": 0.11221575567279435, "expt_h": "Not available", "expt": -1.12, "d_calc_h": 0.6983405370456843, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.117, "h_solv": -11.323012559260734, "d_h_solv": 0.6997129469810851, "d_expt_h": "Not available", "calc_charging": -1.35, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2328633": {"d_h_conf": 0.07572471118018492, "d_expt": 0.6, "iupac": "pentylcyclopentane", "calc_s (cal/mol.K)": -39.79938891700542, "d_vdw": 0.032, "d_calc": 0.032, "d_charging": 0.001, "calc_vdw": 2.372, "groups": [""], "PubChemID": 19540, "smiles": "CCCCCC1CCCC1", "d_calc_s (cal/mol.K)": 2.315854886434435, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.485187805605165, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentylcyclopentane", "h_conf": 0.0897886115332649, "expt_h": "Not available", "expt": 2.55, "d_calc_h": 0.6897302141922387, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.381, "h_solv": -9.582324110059366, "d_h_solv": 0.6919790329293694, "d_expt_h": "Not available", "calc_charging": 0.009, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2636578": {"d_h_conf": 0.0598200942078183, "d_expt": 0.39, "iupac": "3-nitrooxypropyl nitrate", "calc_s (cal/mol.K)": -42.79757260098622, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.011, "calc_vdw": -1.313, "groups": ["anion"], "PubChemID": 96257, "smiles": "C(CO[N+](=O)[O-])CO[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.360251164418009, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.08209627098404, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "IUPAC name and SMILES standardized in v0.2 to match PubChem.\n"], "nickname": " 3-nitrooxypropyl nitrate", "h_conf": 0.6024919969564748, "expt_h": "Not available", "expt": -4.8, "d_calc_h": 0.703069124884051, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.322, "h_solv": -18.694232350168882, "d_h_solv": 0.7052332673775145, "d_expt_h": "Not available", "calc_charging": -4.009, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2213823": {"d_h_conf": 0.05225650180671989, "d_expt": 0.6, "iupac": "3-methylpentane", "calc_s (cal/mol.K)": -32.235888821109015, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.0, "calc_vdw": 2.6, "groups": [""], "PubChemID": 7282, "smiles": "CCC(C)CC", "d_calc_s (cal/mol.K)": 2.369285492315701, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.998130252013652, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylpentane", "h_conf": 0.1746036025175968, "expt_h": "Not available", "expt": 2.51, "d_calc_h": 0.7059599485548947, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.613, "h_solv": -7.173552982362267, "d_h_solv": 0.7078393110433965, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3980099": {"d_h_conf": 0.04589840223264337, "d_expt": 0.6, "iupac": "1,2,3-trichlorobenzene", "calc_s (cal/mol.K)": -35.934928175907615, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.004, "calc_vdw": 1.15, "groups": ["aryl chloride", "aromatic"], "PubChemID": 6895, "smiles": "c1cc(c(c(c1)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.338018653880043, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.223998835646853, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3-trichlorobenzene", "h_conf": 0.15736883339881522, "expt_h": "Not available", "expt": -1.24, "d_calc_h": 0.696476770027598, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.51, "h_solv": -11.380387945456967, "d_h_solv": 0.6980172791929002, "d_expt_h": "Not available", "calc_charging": -1.66, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3573480": {"d_h_conf": 0.06118597239157621, "d_expt": 0.6, "iupac": "heptan-2-one", "calc_s (cal/mol.K)": -39.48271051704813, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.01, "calc_vdw": 2.4, "groups": ["ketone"], "PubChemID": 8051, "smiles": "CCCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.3883859478508254, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.7167701406579, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptan-2-one", "h_conf": 0.1685492102559249, "expt_h": "Not available", "expt": -3.04, "d_calc_h": 0.711465053563684, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.945, "h_solv": -14.894602999125302, "d_h_solv": 0.7137585446892483, "d_expt_h": "Not available", "calc_charging": -5.345, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_282648": {"d_h_conf": 0.052676081170368476, "d_expt": 0.6, "iupac": "naphthalene", "calc_s (cal/mol.K)": -41.75374213665288, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.01, "calc_vdw": 1.302, "groups": ["aromatic"], "PubChemID": 931, "smiles": "c1ccc2ccccc2c1", "d_calc_s (cal/mol.K)": 2.376414884194529, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.661878218043057, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naphthalene", "h_conf": 0.0677769016286683, "expt_h": "Not available", "expt": -2.4, "d_calc_h": 0.7079343650808346, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.213, "h_solv": -15.735196344884859, "d_h_solv": 0.7098129974664257, "d_expt_h": "Not available", "calc_charging": -4.515, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2925352": {"d_h_conf": 0.049011816548143586, "d_expt": 0.6, "iupac": "p-cresol", "calc_s (cal/mol.K)": -39.84399658988221, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.015, "calc_vdw": 1.486, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 2879, "smiles": "Cc1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.352370928355033, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.45848758327338, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " p-cresol", "h_conf": 0.09638172902548409, "expt_h": "Not available", "expt": -6.13, "d_calc_h": 0.7007174874027833, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.579, "h_solv": -17.55750548062582, "d_h_solv": 0.7024278372850953, "d_expt_h": "Not available", "calc_charging": -7.064, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9139060": {"d_h_conf": 0.058316351798995414, "d_expt": 0.6, "iupac": "1,4-dimethylcyclohexane", "calc_s (cal/mol.K)": -37.900743324656325, "d_vdw": 0.029, "d_calc": 0.029, "d_charging": 0.0, "calc_vdw": 1.901, "groups": [""], "PubChemID": 11523, "smiles": "CC1CCC(CC1)C", "d_calc_s (cal/mol.K)": 2.352385475051878, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.382106622246283, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dimethylcyclohexane", "h_conf": 0.09719911826811235, "expt_h": "Not available", "expt": 2.11, "d_calc_h": 0.7007639266537944, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.918, "h_solv": -9.479029996336811, "d_h_solv": 0.70315082488568, "d_expt_h": "Not available", "calc_charging": 0.018, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3006808": {"d_h_conf": 0.037332348818138475, "d_expt": 0.6, "iupac": "2,2,2-trifluoroethanol", "calc_s (cal/mol.K)": -30.99378208777917, "d_vdw": 0.019, "d_calc": 0.024, "d_charging": 0.014, "calc_vdw": 2.189, "groups": ["primary alcohol", "halogen derivative"], "PubChemID": 6409, "smiles": "C(C(F)(F)F)O", "d_calc_s (cal/mol.K)": 2.3605503561851595, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.04979612947136, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2,2-trifluoroethanol", "h_conf": 0.7184326206752052, "expt_h": "Not available", "expt": -4.31, "d_calc_h": 0.7033887613923004, "expt_reference": "10.1039/F19736901577", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.809, "h_solv": -13.761131159375118, "d_h_solv": 0.7043941079800331, "d_expt_h": "Not available", "calc_charging": -5.998, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6257907": {"d_h_conf": 0.04728948802192278, "d_expt": 0.6, "iupac": "3-chloroaniline", "calc_s (cal/mol.K)": -37.12107817443028, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.013, "calc_vdw": 1.112, "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "PubChemID": 7932, "smiles": "c1cc(cc(c1)Cl)N", "d_calc_s (cal/mol.K)": 2.3555807418619374, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.205649457706386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-chloroaniline", "h_conf": 0.36562486666604116, "expt_h": "Not available", "expt": -5.82, "d_calc_h": 0.7017580232253479, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.138, "h_solv": -16.577952117739972, "d_h_solv": 0.7034032767907094, "d_expt_h": "Not available", "calc_charging": -6.25, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_52782": {"d_h_conf": 0.05155766841463003, "d_expt": 0.1, "iupac": "1,2-dinitroxyethane", "calc_s (cal/mol.K)": -46.80820133902915, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.011, "calc_vdw": -1.567, "groups": ["nitrate"], "PubChemID": 40818, "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3507223197990075, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.18286522923154, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization."], "nickname": " 1,2-dinitroxyethane", "h_conf": 0.1009812332174995, "expt_h": "Not available", "expt": -5.73, "d_calc_h": 0.7003083297288935, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.227, "h_solv": -20.279653663531676, "d_h_solv": 0.7018958963328331, "d_expt_h": "Not available", "calc_charging": -4.66, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1893937": {"d_h_conf": 0.05912504373338949, "d_expt": 0.6, "iupac": "1-chlorohexane", "calc_s (cal/mol.K)": -36.15836024940495, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.004, "calc_vdw": 2.471, "groups": ["alkyl chloride"], "PubChemID": 10992, "smiles": "CCCCCCCl", "d_calc_s (cal/mol.K)": 2.3256650027841386, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.519615108360085, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chlorohexane", "h_conf": 0.05108946292049153, "expt_h": "Not available", "expt": 0.0, "d_calc_h": 0.6928314572458057, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.261, "h_solv": -9.573273256576126, "d_h_solv": 0.6948515444307315, "d_expt_h": "Not available", "calc_charging": -1.21, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_36119": {"d_h_conf": 0.07198833261790759, "d_expt": 0.6, "iupac": "octan-1-ol", "calc_s (cal/mol.K)": -43.53627817106535, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.012, "calc_vdw": 2.474, "groups": ["primary alcohol"], "PubChemID": 957, "smiles": "CCCCCCCCO", "d_calc_s (cal/mol.K)": 2.394744742992099, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.670341336703132, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octan-1-ol", "h_conf": 0.43673980676061985, "expt_h": "Not available", "expt": -4.09, "d_calc_h": 0.7132301250527545, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.69, "h_solv": -16.120666668837487, "d_h_solv": 0.7158490797467039, "d_expt_h": "Not available", "calc_charging": -5.164, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4964807": {"d_h_conf": 0.04933516045383782, "d_expt": 0.1, "iupac": "nitroxyacetone", "calc_s (cal/mol.K)": -38.40879190340987, "d_vdw": 0.024, "d_calc": 0.029, "d_charging": 0.017, "calc_vdw": 0.046, "groups": ["ketone", "nitrate"], "PubChemID": 81226, "smiles": "CC(=O)CO[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3639976479404385, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.81358130600165, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nitroxyacetone", "h_conf": 1.3614421679507507, "expt_h": "Not available", "expt": -5.99, "d_calc_h": 0.7042290447896933, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.362, "h_solv": -18.17865947705079, "d_h_solv": 0.7059564188293386, "d_expt_h": "Not available", "calc_charging": -5.408, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3370989": {"d_h_conf": 0.03076809324672878, "d_expt": 0.6, "iupac": "1,1-difluoroethane", "calc_s (cal/mol.K)": -26.200997494573166, "d_vdw": 0.017, "d_calc": 0.018, "d_charging": 0.005, "calc_vdw": 2.611, "groups": ["alkyl fluoride"], "PubChemID": 6368, "smiles": "CC(F)F", "d_calc_s (cal/mol.K)": 2.380337486805281, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.585827403006988, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1-difluoroethane", "h_conf": 0.09579033032577622, "expt_h": "Not available", "expt": -0.11, "d_calc_h": 0.70946931874032, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.226, "h_solv": -7.686009628005966, "d_h_solv": 0.7102382895819093, "d_expt_h": "Not available", "calc_charging": -2.384, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9883303": {"d_h_conf": 0.05820468713923537, "d_expt": 0.6, "iupac": "3-methylhexane", "calc_s (cal/mol.K)": -36.47402573558643, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 2.797, "groups": [""], "PubChemID": 11507, "smiles": "CCC[C@H](C)CC", "d_calc_s (cal/mol.K)": 2.3628131520354234, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.064730773065094, "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"], "nickname": " 3-methylhexane", "h_conf": 0.116279354068613, "expt_h": "Not available", "expt": 2.71, "d_calc_h": 0.7039160768199986, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.81, "h_solv": -8.185963179995637, "d_h_solv": 0.7060947806262002, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1755375": {"d_h_conf": 0.053984313487369644, "d_expt": 0.6, "iupac": "2,6-dimethylphenol", "calc_s (cal/mol.K)": -43.20171362131682, "d_vdw": 0.028, "d_calc": 0.031, "d_charging": 0.014, "calc_vdw": 1.722, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 11335, "smiles": "Cc1cccc(c1O)C", "d_calc_s (cal/mol.K)": 2.3556280969034478, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.188590916195608, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,6-dimethylphenol", "h_conf": 0.6635412033865443, "expt_h": "Not available", "expt": -5.26, "d_calc_h": 0.7016460327247515, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.308, "h_solv": -17.861767726328104, "d_h_solv": 0.7036674964295796, "d_expt_h": "Not available", "calc_charging": -6.03, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2725802": {"d_h_conf": 0.054015068732986456, "d_expt": 0.6, "iupac": "1-pyrrolidin-1-ylethanone", "calc_s (cal/mol.K)": -43.69940858768425, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.013, "calc_vdw": 0.767, "groups": ["tertiary carboxylic acid amide", "heterocyclic"], "PubChemID": 77650, "smiles": "CC(=O)N1CCCC1", "d_calc_s (cal/mol.K)": 2.352999701960046, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.85997867041806, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-pyrrolidin-1-ylethanone", "h_conf": 0.24976530703846925, "expt_h": "Not available", "expt": -9.8, "d_calc_h": 0.700947215112898, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.831, "h_solv": -21.117502223687165, "d_h_solv": 0.7029798468274983, "d_expt_h": "Not available", "calc_charging": -8.598, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_951560": {"d_h_conf": 0.14347313904655304, "d_expt": 0.6, "iupac": "piperazine", "calc_s (cal/mol.K)": -47.18219536257881, "d_vdw": 0.022, "d_calc": 0.028, "d_charging": 0.017, "calc_vdw": 0.149, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "PubChemID": 4837, "smiles": "C1CNCCN1", "d_calc_s (cal/mol.K)": 2.3952324800214106, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.548371547352872, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " piperazine", "h_conf": 0.5475697766178895, "expt_h": "Not available", "expt": -7.4, "d_calc_h": 0.7135894397168523, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.481, "h_solv": -23.096565998340576, "d_h_solv": 0.7021526277225625, "d_expt_h": "Not available", "calc_charging": -8.63, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_820789": {"d_h_conf": 0.7908349000832934, "d_expt": 0.6, "iupac": "butyric acid", "calc_s (cal/mol.K)": -38.47422303869736, "d_vdw": 0.022, "d_calc": 0.028, "d_charging": 0.018, "calc_vdw": 1.394, "groups": ["carboxylic acid"], "PubChemID": 264, "smiles": "CCCC(=O)O", "d_calc_s (cal/mol.K)": 3.5390482088285222, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.905089598987615, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butyric acid", "h_conf": 1.23292435952315, "expt_h": "Not available", "expt": -6.35, "d_calc_h": 1.0547956529437248, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.434, "h_solv": -22.132306050604747, "d_h_solv": 0.7010610908016723, "d_expt_h": "Not available", "calc_charging": -10.828, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7758918": {"d_h_conf": 0.6249525896534185, "d_expt": 0.6, "iupac": "propionic acid", "calc_s (cal/mol.K)": -26.20756394258094, "d_vdw": 0.02, "d_calc": 0.026, "d_charging": 0.016, "calc_vdw": 1.271, "groups": ["carboxylic acid"], "PubChemID": 1032, "smiles": "CCC(=O)O", "d_calc_s (cal/mol.K)": 3.1585773374363804, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.901785189480506, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propionic acid", "h_conf": 3.039117839219889, "expt_h": "Not available", "expt": -6.46, "d_calc_h": 0.9413708507582251, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.088, "h_solv": -19.937573082162732, "d_h_solv": 0.7056316493723648, "d_expt_h": "Not available", "calc_charging": -10.358, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1659169": {"d_h_conf": 0.04415887169160797, "d_expt": 0.6, "iupac": "morpholine", "calc_s (cal/mol.K)": -45.81167941698608, "d_vdw": 0.021, "d_calc": 0.026, "d_charging": 0.015, "calc_vdw": 0.346, "groups": ["dialkyl ether", "secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "PubChemID": 8083, "smiles": "C1COCCN1", "d_calc_s (cal/mol.K)": 2.3587703346792117, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.7747522181744, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " morpholine", "h_conf": 0.07685808462049261, "expt_h": "Not available", "expt": -7.17, "d_calc_h": 0.7027865971542855, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.116, "h_solv": -19.839206668287037, "d_h_solv": 0.7039658755129662, "d_expt_h": "Not available", "calc_charging": -6.462, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7047032": {"d_h_conf": 0.04186354118047862, "d_expt": 0.6, "iupac": "2-chloro-2-methyl-propane", "calc_s (cal/mol.K)": -29.633178902415377, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 2.249, "groups": ["alkyl chloride"], "PubChemID": 10486, "smiles": "CC(C)(C)Cl", "d_calc_s (cal/mol.K)": 2.375251972730793, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.009132289755144, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloro-2-methyl-propane", "h_conf": 0.05018963793389187, "expt_h": "Not available", "expt": 1.09, "d_calc_h": 0.7078077852393323, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.826, "h_solv": -8.0604734841612, "d_h_solv": 0.7091158915953523, "d_expt_h": "Not available", "calc_charging": -1.423, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3746675": {"d_h_conf": 0.0510372538059369, "d_expt": 0.6, "iupac": "isopropenylbenzene", "calc_s (cal/mol.K)": -39.6955782543178, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.009, "calc_vdw": 2.512, "groups": ["alkene", "aromatic"], "PubChemID": 7407, "smiles": "CC(=C)c1ccccc1", "d_calc_s (cal/mol.K)": 2.3716178776919232, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.486236656524852, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopropenylbenzene", "h_conf": 0.01363570075569216, "expt_h": "Not available", "expt": -1.24, "d_calc_h": 0.7065029356550772, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.651, "h_solv": -12.504832126059023, "d_h_solv": 0.7083158460617559, "d_expt_h": "Not available", "calc_charging": -3.163, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8916409": {"d_h_conf": 0.28905569632435685, "d_expt": 0.21, "iupac": "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate", "calc_s (cal/mol.K)": -57.725231175342884, "d_vdw": 0.045, "d_calc": 0.055, "d_charging": 0.031, "calc_vdw": 2.191, "groups": ["carboxylic acid ester", "thiophosphoric acid ester"], "PubChemID": 12358970, "smiles": "CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC", "d_calc_s (cal/mol.K)": 2.3821868530717207, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.404777674928482, "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."], "nickname": " butanedioic acid", "h_conf": 3.8919618645020386, "expt_h": "Not available", "expt": -8.15, "d_calc_h": 0.7081162733277881, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -11.194, "h_solv": -32.30057105046826, "d_h_solv": 0.7538464263475186, "d_expt_h": "Not available", "calc_charging": -13.385, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_397645": {"d_h_conf": 0.056489513237926996, "d_expt": 0.6, "iupac": "ethyl benzoate", "calc_s (cal/mol.K)": -43.53196680919324, "d_vdw": 0.029, "d_calc": 0.032, "d_charging": 0.012, "calc_vdw": 1.533, "groups": ["carboxylic acid ester", "aromatic"], "PubChemID": 7165, "smiles": "CCOC(=O)c1ccccc1", "d_calc_s (cal/mol.K)": 2.370361691071398, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.576055904160967, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl benzoate", "h_conf": 0.38779310252434224, "expt_h": "Not available", "expt": -3.64, "d_calc_h": 0.7059984962778382, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.597, "h_solv": -17.95078041919875, "d_h_solv": 0.7080326581979107, "d_expt_h": "Not available", "calc_charging": -6.13, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1019269": {"d_h_conf": 0.04937062638076107, "d_expt": 0.6, "iupac": "butan-1-ol", "calc_s (cal/mol.K)": -35.86811550574012, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.012, "calc_vdw": 1.938, "groups": ["primary alcohol"], "PubChemID": 263, "smiles": "CCCCO", "d_calc_s (cal/mol.K)": 2.338544794619757, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.926078638036415, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butan-1-ol", "h_conf": 0.2207373459817988, "expt_h": "Not available", "expt": -4.72, "d_calc_h": 0.6967887887803728, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.232, "h_solv": -14.155186276452225, "d_h_solv": 0.698268559348557, "d_expt_h": "Not available", "calc_charging": -5.17, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7610437": {"d_h_conf": 0.06843456744017996, "d_expt": 0.6, "iupac": "2-methylpentan-3-ol", "calc_s (cal/mol.K)": -44.36174443370803, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.013, "calc_vdw": 2.183, "groups": ["secondary alcohol"], "PubChemID": 11264, "smiles": "CC[C@H](C(C)C)O", "d_calc_s (cal/mol.K)": 2.4090279615558896, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.642454102910051, "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"], "nickname": " 2-methylpentan-3-ol", "h_conf": 0.4133867098943718, "expt_h": "Not available", "expt": -3.88, "d_calc_h": 0.717665998568848, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.416, "h_solv": -16.056433097947455, "d_h_solv": 0.7185515206570259, "d_expt_h": "Not available", "calc_charging": -4.598, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2487143": {"d_h_conf": 0.05302686836823885, "d_expt": 0.6, "iupac": "hexan-2-one", "calc_s (cal/mol.K)": -39.372999796304896, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 2.346, "groups": ["ketone"], "PubChemID": 11583, "smiles": "CCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.3270408583657103, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.745059889268305, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexan-2-one", "h_conf": 0.28647630384609607, "expt_h": "Not available", "expt": -3.28, "d_calc_h": 0.6932816707997568, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.006, "h_solv": -15.025281735783965, "d_h_solv": 0.6949939081361713, "d_expt_h": "Not available", "calc_charging": -5.352, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3210206": {"d_h_conf": 0.0526597142519642, "d_expt": 0.1, "iupac": "1,2-dinitroxypropane", "calc_s (cal/mol.K)": -45.791742684027824, "d_vdw": 0.027, "d_calc": 0.039, "d_charging": 0.028, "calc_vdw": -1.02, "groups": ["nitrate"], "PubChemID": 21075956, "smiles": "C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.4080938801857084, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.298808081242896, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dinitroxypropane", "h_conf": 0.2350424961424444, "expt_h": "Not available", "expt": -4.95, "d_calc_h": 0.716913176124318, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.646, "h_solv": -19.550827896465204, "d_h_solv": 0.7185985868847948, "d_expt_h": "Not available", "calc_charging": -4.625, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_9741965": {"d_h_conf": 0.06974769212826089, "d_expt": 0.39, "iupac": "1,3-bis-(nitrooxy)butane", "calc_s (cal/mol.K)": -43.793052180062205, "d_vdw": 0.019, "d_calc": 0.021, "d_charging": 0.011, "calc_vdw": -0.942, "groups": ["nitrate"], "PubChemID": 138747, "smiles": "C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.353046479020007, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.000898507485545, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3-bis-(nitrooxy)butane", "h_conf": 0.5397503593151296, "expt_h": "Not available", "expt": -4.29, "d_calc_h": 0.7012464380861263, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.944, "h_solv": -18.55296534116288, "d_h_solv": 0.7037449073804637, "d_expt_h": "Not available", "calc_charging": -4.002, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_4364398": {"d_h_conf": 0.0207152467002305, "d_expt": 0.6, "iupac": "iodomethane", "calc_s (cal/mol.K)": -24.535412399084848, "d_vdw": 0.017, "d_calc": 0.018, "d_charging": 0.005, "calc_vdw": 1.374, "groups": ["alkyl iodide"], "PubChemID": 6328, "smiles": "CI", "d_calc_s (cal/mol.K)": 2.3350043481984155, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.956233206787147, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " iodomethane", "h_conf": 0.007408877120677259, "expt_h": "Not available", "expt": -0.89, "d_calc_h": 0.6959488095896699, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.641, "h_solv": -7.9642646751078825, "d_h_solv": 0.6963990063374959, "d_expt_h": "Not available", "calc_charging": -2.015, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3060426": {"d_h_conf": 0.06390775817413141, "d_expt": 0.6, "iupac": "2,2,5-trimethylhexane", "calc_s (cal/mol.K)": -35.922447389195185, "d_vdw": 0.031, "d_calc": 0.031, "d_charging": 0.001, "calc_vdw": 2.953, "groups": [""], "PubChemID": 19041, "smiles": "CC(C)CCC(C)(C)C", "d_calc_s (cal/mol.K)": 2.374251596216118, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.740277689088543, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2,5-trimethylhexane", "h_conf": 0.21263873038094497, "expt_h": "Not available", "expt": 2.93, "d_calc_h": 0.7072040032788512, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.97, "h_solv": -7.95756593586788, "d_h_solv": 0.7098909662367697, "d_expt_h": "Not available", "calc_charging": 0.017, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5456566": {"d_h_conf": 0.06488478185983426, "d_expt": 1.0, "iupac": "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene", "calc_s (cal/mol.K)": -57.53586632720263, "d_vdw": 0.048, "d_calc": 0.048, "d_charging": 0.002, "calc_vdw": 1.014, "groups": ["aryl chloride", "aromatic"], "PubChemID": 16318, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.343609665619483, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.394318545455462, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " decachlorobiphenyl", "h_conf": 0.307566602666555, "expt_h": "Not available", "expt": -2.98, "d_calc_h": 0.6970966073503984, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.76, "h_solv": -16.706403365204384, "d_h_solv": 0.6999128840545747, "d_expt_h": "Not available", "calc_charging": -0.255, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_2972906": {"d_h_conf": 0.033241988072804866, "d_expt": 0.2, "iupac": "thiophene", "calc_s (cal/mol.K)": -33.421961786254236, "d_vdw": 0.02, "d_calc": 0.021, "d_charging": 0.006, "calc_vdw": 1.519, "groups": ["aromatic", "heterocyclic"], "PubChemID": 8030, "smiles": "c1ccsc1", "d_calc_s (cal/mol.K)": 2.3715400558549535, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.3237579065717, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " thiophene", "h_conf": 0.01421726988487338, "expt_h": "Not available", "expt": -1.4, "d_calc_h": 0.7067627506008071, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.359, "h_solv": -10.342472473254894, "d_h_solv": 0.7076258616834481, "d_expt_h": "Not available", "calc_charging": -1.878, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_1857976": {"d_h_conf": 0.034108840836134094, "d_expt": 0.6, "iupac": "1,2-dichloroethane", "calc_s (cal/mol.K)": -30.047707344376384, "d_vdw": 0.02, "d_calc": 0.021, "d_charging": 0.007, "calc_vdw": 1.709, "groups": ["alkyl chloride"], "PubChemID": 11, "smiles": "C(CCl)Cl", "d_calc_s (cal/mol.K)": 2.339112557695786, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.321723944725818, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dichloroethane", "h_conf": 0.08498768649019056, "expt_h": "Not available", "expt": -1.79, "d_calc_h": 0.6970901659194985, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.363, "h_solv": -9.40503855693366, "d_h_solv": 0.697996258972869, "d_expt_h": "Not available", "calc_charging": -2.072, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2198613": {"d_h_conf": 0.031222765942658118, "d_expt": 0.6, "iupac": "chloroethane", "calc_s (cal/mol.K)": -27.848348799407557, "d_vdw": 0.018, "d_calc": 0.018, "d_charging": 0.004, "calc_vdw": 2.045, "groups": ["alkyl chloride"], "PubChemID": 6337, "smiles": "CCCl", "d_calc_s (cal/mol.K)": 2.339766024664015, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.527985194543362, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloroethane", "h_conf": 0.05696309342687096, "expt_h": "Not available", "expt": -0.63, "d_calc_h": 0.6973689772303665, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.775, "h_solv": -7.594093665344855, "d_h_solv": 0.6981247671799145, "d_expt_h": "Not available", "calc_charging": -1.27, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7455579": {"d_h_conf": 0.050248606395172764, "d_expt": 0.6, "iupac": "isobutyl formate", "calc_s (cal/mol.K)": -36.99051924694122, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.011, "calc_vdw": 1.732, "groups": ["carboxylic acid ester"], "PubChemID": 10957, "smiles": "CC(C)COC=O", "d_calc_s (cal/mol.K)": 2.375344008486709, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.486723313475522, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isobutyl formate", "h_conf": 0.2137255119173282, "expt_h": "Not available", "expt": -2.22, "d_calc_h": 0.7076939502671323, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.458, "h_solv": -14.701800098284439, "d_h_solv": 0.7094370705610099, "d_expt_h": "Not available", "calc_charging": -5.19, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6303022": {"d_h_conf": 0.04947002473976287, "d_expt": 0.6, "iupac": "4-ethylpyridine", "calc_s (cal/mol.K)": -38.69900713231036, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 1.574, "groups": ["aromatic", "heterocyclic"], "PubChemID": 10822, "smiles": "CCc1ccncc1", "d_calc_s (cal/mol.K)": 2.383025644425916, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.728108976498334, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-ethylpyridine", "h_conf": 0.025622040958688832, "expt_h": "Not available", "expt": -4.73, "d_calc_h": 0.7099858908839219, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.19, "h_solv": -14.763886718675192, "d_h_solv": 0.7116769896328689, "d_expt_h": "Not available", "calc_charging": -4.764, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7261305": {"d_h_conf": 0.04019228177175523, "d_expt": 0.6, "iupac": "hydrazine", "calc_s (cal/mol.K)": -34.75791509584966, "d_vdw": 0.012, "d_calc": 0.019, "d_charging": 0.015, "calc_vdw": 1.267, "groups": ["hydrazine derivative"], "PubChemID": 9321, "smiles": "NN", "d_calc_s (cal/mol.K)": 2.352653812901523, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.871072385827574, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hydrazine", "h_conf": 1.0011595266232383, "expt_h": "Not available", "expt": -9.3, "d_calc_h": 0.701186360685946, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.508, "h_solv": -17.876833733060383, "d_h_solv": 0.7024410448194547, "d_expt_h": "Not available", "calc_charging": -7.776, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4287564": {"d_h_conf": 0.04884559798742809, "d_expt": 0.6, "iupac": "2-methylpyridine", "calc_s (cal/mol.K)": -36.58046670474872, "d_vdw": 0.023, "d_calc": 0.026, "d_charging": 0.012, "calc_vdw": 1.5, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7975, "smiles": "Cc1ccccn1", "d_calc_s (cal/mol.K)": 2.3778377416623186, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.40746614802083, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpyridine", "h_conf": 0.12479463865746467, "expt_h": "Not available", "expt": -4.63, "d_calc_h": 0.7084754024160435, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.501, "h_solv": -14.527984238529507, "d_h_solv": 0.7101596636435362, "d_expt_h": "Not available", "calc_charging": -5.001, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_63712": {"d_h_conf": 0.053822959570783944, "d_expt": 0.6, "iupac": "1-methylpiperidine", "calc_s (cal/mol.K)": -47.727103563580464, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.012, "calc_vdw": 1.087, "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "PubChemID": 12291, "smiles": "CN1CCCCC1", "d_calc_s (cal/mol.K)": 2.3864846716856833, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.696835927481516, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylpiperidine", "h_conf": 0.1163574623412429, "expt_h": "Not available", "expt": -3.88, "d_calc_h": 0.710979266255091, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.467, "h_solv": -17.820237444523983, "d_h_solv": 0.712960991013194, "d_expt_h": "Not available", "calc_charging": -4.554, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9705941": {"d_h_conf": 0.04365569183981598, "d_expt": 0.6, "iupac": "2-methylthiophene", "calc_s (cal/mol.K)": -35.55945259698855, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.007, "calc_vdw": 1.741, "groups": ["aromatic", "heterocyclic"], "PubChemID": 11126, "smiles": "Cc1cccs1", "d_calc_s (cal/mol.K)": 2.353254226111569, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.902050791792135, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylthiophene", "h_conf": 0.1123207144096431, "expt_h": "Not available", "expt": -1.38, "d_calc_h": 0.7012456629674996, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.3, "h_solv": -11.025517611560337, "d_h_solv": 0.7026191151079224, "d_expt_h": "Not available", "calc_charging": -2.041, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1792062": {"d_h_conf": 0.03067365080218081, "d_expt": 0.6, "iupac": "1,2-dibromoethane", "calc_s (cal/mol.K)": -32.15590664045946, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.007, "calc_vdw": 0.802, "groups": ["alkyl bromide"], "PubChemID": 7839, "smiles": "C(CBr)Br", "d_calc_s (cal/mol.K)": 2.384284675728129, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.862283564852987, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dibromoethane", "h_conf": 0.001969455587397944, "expt_h": "Not available", "expt": -2.33, "d_calc_h": 0.7105023017031254, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.275, "h_solv": -10.868292350609945, "d_h_solv": 0.7112517613803272, "d_expt_h": "Not available", "calc_charging": -2.077, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1674094": {"d_h_conf": 0.0508443861165555, "d_expt": 0.6, "iupac": "hex-1-yne", "calc_s (cal/mol.K)": -34.53661226856852, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.003, "calc_vdw": 1.332, "groups": ["alkyne"], "PubChemID": 12732, "smiles": "CCCCC#C", "d_calc_s (cal/mol.K)": 2.3763948812117293, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.744090947873701, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hex-1-yne", "h_conf": 0.18725501443046794, "expt_h": "Not available", "expt": 0.29, "d_calc_h": 0.7081155372759872, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.553, "h_solv": -9.930717950124857, "d_h_solv": 0.7096667200479128, "d_expt_h": "Not available", "calc_charging": -0.779, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9671033": {"d_h_conf": 0.043127851071741906, "d_expt": 0.6, "iupac": "1-nitropropane", "calc_s (cal/mol.K)": -31.334030103586354, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.005, "calc_vdw": 0.792, "groups": ["nitro"], "PubChemID": 7903, "smiles": "CCC[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3349146825927742, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.97424107538427, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-nitropropane", "h_conf": 0.09281927768318966, "expt_h": "Not available", "expt": -3.34, "d_calc_h": 0.6958071019521684, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.632, "h_solv": -11.069455843729786, "d_h_solv": 0.697152718824134, "d_expt_h": "Not available", "calc_charging": -2.424, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1278715": {"d_h_conf": 0.033858492160064264, "d_expt": 0.1, "iupac": "hexachloroethane", "calc_s (cal/mol.K)": -37.78783421653141, "d_vdw": 0.029, "d_calc": 0.029, "d_charging": 0.001, "calc_vdw": 1.0, "groups": ["halogen derivative"], "PubChemID": 6214, "smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3289858381119957, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.38144277165884, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexachloroethane", "h_conf": 0.04693567407284035, "expt_h": "Not available", "expt": -0.64, "d_calc_h": 0.6937812933645121, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.885, "h_solv": -10.427403002274628, "d_h_solv": 0.6946570595825117, "d_expt_h": "Not available", "calc_charging": -0.115, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_4479135": {"d_h_conf": 0.0645879962613281, "d_expt": 0.1, "iupac": "1,1-diphenylethene", "calc_s (cal/mol.K)": -49.323584326200454, "d_vdw": 0.033, "d_calc": 0.036, "d_charging": 0.013, "calc_vdw": 2.497, "groups": ["alkene", "aromatic"], "PubChemID": 10740, "smiles": "C=C(c1ccccc1)c2ccccc2", "d_calc_s (cal/mol.K)": 2.3542232767150972, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.175826666856665, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1-diphenylethene", "h_conf": 0.34975523479768755, "expt_h": "Not available", "expt": -2.78, "d_calc_h": 0.7009878689504236, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.47, "h_solv": -17.53064809259038, "d_h_solv": 0.7038069156544422, "d_expt_h": "Not available", "calc_charging": -4.967, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_7200804": {"d_h_conf": 0.09183108695159731, "d_expt": 0.6, "iupac": "2-fluorophenol", "calc_s (cal/mol.K)": -31.207882760568307, "d_vdw": 0.023, "d_calc": 0.035, "d_charging": 0.027, "calc_vdw": 1.524, "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "aromatic"], "PubChemID": 9707, "smiles": "c1ccc(c(c1)O)F", "d_calc_s (cal/mol.K)": 2.360272628088403, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.65063024506344, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-fluorophenol", "h_conf": 1.5832362794074537, "expt_h": "Not available", "expt": -5.29, "d_calc_h": 0.7028443647252645, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.346, "h_solv": -14.246423747426936, "d_h_solv": 0.7086822863012061, "d_expt_h": "Not available", "calc_charging": -4.87, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6727159": {"d_h_conf": 0.051139794331619824, "d_expt": 0.1, "iupac": "2-(nitrooxy)ethan-1-ol", "calc_s (cal/mol.K)": -37.841079682672635, "d_vdw": 0.022, "d_calc": 0.03, "d_charging": 0.02, "calc_vdw": -0.213, "groups": ["primary alcohol", "nitrate"], "PubChemID": 85254, "smiles": "C(CO[N+](=O)[O-])O", "d_calc_s (cal/mol.K)": 2.373962547362599, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.958317907388846, "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."], "nickname": " 2-(nitrooxy)ethan-1-ol", "h_conf": 1.9450275477354713, "expt_h": "Not available", "expt": -8.18, "d_calc_h": 0.7071608721263966, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.676, "h_solv": -19.908825244293574, "d_h_solv": 0.708897096506827, "d_expt_h": "Not available", "calc_charging": -6.463, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_7829570": {"d_h_conf": 0.07964981081427736, "d_expt": 1.93, "iupac": "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline", "calc_s (cal/mol.K)": -53.91308326423829, "d_vdw": 0.045, "d_calc": 0.046, "d_charging": 0.007, "calc_vdw": 1.239, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "PubChemID": 2319, "smiles": "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.38462796420885, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.377185775232647, "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."], "nickname": " benefin", "h_conf": 0.49142131564448677, "expt_h": "Not available", "expt": -3.51, "d_calc_h": 0.7094871734450274, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.303, "h_solv": -18.87749487836936, "d_h_solv": 0.7136599193893841, "d_expt_h": "Not available", "calc_charging": -3.541, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1571523": {"d_h_conf": 0.053153290930297976, "d_expt": 0.6, "iupac": "2,3-dimethylphenol", "calc_s (cal/mol.K)": -42.7738316387944, "d_vdw": 0.028, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": 1.547, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 10687, "smiles": "Cc1cccc(c1C)O", "d_calc_s (cal/mol.K)": 2.3919766855074203, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.90101790310655, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dimethylphenol", "h_conf": 0.1955774373075733, "expt_h": "Not available", "expt": -6.16, "d_calc_h": 0.7124937757898321, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.148, "h_solv": -18.09798006130678, "d_h_solv": 0.7144572635030315, "d_expt_h": "Not available", "calc_charging": -6.695, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2245668": {"d_h_conf": 0.04456940579913246, "d_expt": 0.6, "iupac": "2-methylpropan-1-ol", "calc_s (cal/mol.K)": -38.47023041129718, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.012, "calc_vdw": 1.893, "groups": ["primary alcohol"], "PubChemID": 6560, "smiles": "CC(C)CO", "d_calc_s (cal/mol.K)": 2.3534435006758265, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.599899197128252, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpropan-1-ol", "h_conf": 0.10699970073967101, "expt_h": "Not available", "expt": -4.5, "d_calc_h": 0.7012336780714761, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.13, "h_solv": -14.724699841080874, "d_h_solv": 0.7025621161446541, "d_expt_h": "Not available", "calc_charging": -5.023, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5445548": {"d_h_conf": 0.0552663899844868, "d_expt": 0.6, "iupac": "cumene", "calc_s (cal/mol.K)": -42.25794804532991, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.01, "calc_vdw": 2.308, "groups": ["aromatic"], "PubChemID": 7406, "smiles": "CC(C)c1ccccc1", "d_calc_s (cal/mol.K)": 2.348210605635221, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.27320720971511, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cumene", "h_conf": 0.0769792473083941, "expt_h": "Not available", "expt": -0.3, "d_calc_h": 0.6994759488769505, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.674, "h_solv": -13.35060708993533, "d_h_solv": 0.7015961531861095, "d_expt_h": "Not available", "calc_charging": -2.982, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3867265": {"d_h_conf": 0.0338306393086875, "d_expt": 0.6, "iupac": "acetone", "calc_s (cal/mol.K)": -31.10761957856574, "d_vdw": 0.019, "d_calc": 0.021, "d_charging": 0.01, "calc_vdw": 1.979, "groups": ["ketone"], "PubChemID": 180, "smiles": "CC(=O)C", "d_calc_s (cal/mol.K)": 2.3652362831297524, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.780736777349375, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetone", "h_conf": 0.11299072938192635, "expt_h": "Not available", "expt": -3.8, "d_calc_h": 0.7048824490803614, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.506, "h_solv": -12.89248215833599, "d_h_solv": 0.7057884949163649, "d_expt_h": "Not available", "calc_charging": -5.485, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6239320": {"d_h_conf": 0.04298862070127167, "d_expt": 0.27, "iupac": "cyanuric acid", "calc_s (cal/mol.K)": -48.12398791529374, "d_vdw": 0.022, "d_calc": 0.032, "d_charging": 0.023, "calc_vdw": -2.587, "groups": ["oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 7956, "smiles": "c1(=O)[nH]c(=O)[nH]c(=O)[nH]1", "d_calc_s (cal/mol.K)": 2.353445956900497, "expt_s (cal/K.mol)": "Not available", "calc_h": -36.11016699694483, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyanuric acid", "h_conf": 0.25839763425879825, "expt_h": "Not available", "expt": -18.06, "d_calc_h": 0.7009498548215355, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -21.762, "h_solv": -36.36470975567253, "d_h_solv": 0.7023197124677202, "d_expt_h": "Not available", "calc_charging": -19.174, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_7326982": {"d_h_conf": 0.03868115916306903, "d_expt": 0.6, "iupac": "propan-2-ol", "calc_s (cal/mol.K)": -35.67378133305328, "d_vdw": 0.019, "d_calc": 0.022, "d_charging": 0.012, "calc_vdw": 1.88, "groups": ["secondary alcohol"], "PubChemID": 3776, "smiles": "CC(C)O", "d_calc_s (cal/mol.K)": 2.3397158102745066, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.063137904449832, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propan-2-ol", "h_conf": 0.06511830767843668, "expt_h": "Not available", "expt": -4.74, "d_calc_h": 0.6972392720327983, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.427, "h_solv": -14.135193196066963, "d_h_solv": 0.6983017123852112, "d_expt_h": "Not available", "calc_charging": -5.308, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_632905": {"d_h_conf": 0.05994971077587231, "d_expt": 0.6, "iupac": "1-(4-methoxyphenyl)ethanone", "calc_s (cal/mol.K)": -40.98761657597303, "d_vdw": 0.029, "d_calc": 0.032, "d_charging": 0.013, "calc_vdw": 1.319, "groups": ["ketone", "alkyl aryl ether", "aromatic"], "PubChemID": 7476, "smiles": "CC(=O)c1ccc(cc1)OC", "d_calc_s (cal/mol.K)": 2.358587688875108, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.795457882126357, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-acetylanisole", "h_conf": 0.17789620052440294, "expt_h": "Not available", "expt": -4.4, "d_calc_h": 0.7024844553900639, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.575, "h_solv": -18.977624105633854, "d_h_solv": 0.7049781732168093, "d_expt_h": "Not available", "calc_charging": -7.894, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7239499": {"d_h_conf": 0.05847716026338558, "d_expt": 0.1, "iupac": "1-chlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -42.237631389783644, "d_vdw": 0.034, "d_calc": 0.035, "d_charging": 0.009, "calc_vdw": 0.136, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 37207, "smiles": "c1ccc2c(c1)Oc3cccc(c3O2)Cl", "d_calc_s (cal/mol.K)": 2.365164972301402, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.06614979886399, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chlorodibenzo-p-dioxin", "h_conf": 0.2574239652104313, "expt_h": "Not available", "expt": -3.52, "d_calc_h": 0.7043048208745613, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.473, "h_solv": 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"calc_charging": -1.211, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_186894": {"d_h_conf": 0.041965857714529445, "d_expt": 0.2, "iupac": "propanethiol", "calc_s (cal/mol.K)": -29.25926226922552, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.006, "calc_vdw": 2.204, "groups": ["thiol (sulfanyl)", "alkylthiol"], "PubChemID": 7848, "smiles": "CCCS", "d_calc_s (cal/mol.K)": 2.334095670138099, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.90564904556959, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " propanethiol", "h_conf": 0.06694062438108933, "expt_h": "Not available", "expt": -1.1, "d_calc_h": 0.6955627913193678, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.182, "h_solv": -8.983574059876942, "d_h_solv": 0.6966791313415165, "d_expt_h": "Not available", "calc_charging": -2.386, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_3589456": {"d_h_conf": 0.07407345842434947, "d_expt": 0.6, "iupac": "2-chloro-1,1,1-trimethoxy-ethane", "calc_s (cal/mol.K)": -45.610886658817186, "d_vdw": 0.028, "d_calc": 0.033, "d_charging": 0.017, "calc_vdw": 1.68, "groups": ["alkyl chloride", "orthocarboxylic acid derivative", "orthoester"], "PubChemID": 144702, "smiles": "COC(CCl)(OC)OC", "d_calc_s (cal/mol.K)": 2.3888770666280243, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.236885857326342, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloro-1,1,1-trimethoxy-ethane", "h_conf": 0.8477003693189638, "expt_h": "Not available", "expt": -4.59, "d_calc_h": 0.7114788011652893, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.638, "h_solv": -18.076083373307345, "d_h_solv": 0.7151173284641026, "d_expt_h": "Not available", "calc_charging": -5.319, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2609604": {"d_h_conf": 0.06140209601438065, "d_expt": 0.6, "iupac": "3,3-dimethylpentane", "calc_s (cal/mol.K)": -36.590366317236295, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 2.578, "groups": [""], "PubChemID": 11229, "smiles": "CCC(C)(C)CC", "d_calc_s (cal/mol.K)": 2.377347528315015, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.316417717484, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,3-dimethylpentane", "h_conf": 0.3615280521847987, "expt_h": "Not available", "expt": 2.56, "d_calc_h": 0.70825290705084, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.593, "h_solv": -8.673295100636174, "d_h_solv": 0.710705873022539, "d_expt_h": "Not available", "calc_charging": 0.015, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2492140": {"d_h_conf": 0.03271098242888096, "d_expt": 0.1, "iupac": "1,1,1,2,2-pentachloroethane", "calc_s (cal/mol.K)": -35.4391596419766, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.003, "calc_vdw": 1.166, "groups": ["alkyl chloride"], "PubChemID": 6419, "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.352901453449069, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.507185447255324, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,1,2,2-pentachloroethane", "h_conf": -0.020332149449743576, "expt_h": "Not available", "expt": -1.23, "d_calc_h": 0.7009977879407753, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.059, "h_solv": -10.495015039843421, "d_h_solv": 0.7017991844470072, "d_expt_h": "Not available", "calc_charging": -1.107, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_7176248": {"d_h_conf": 0.08235769330346653, "d_expt": 0.1, "iupac": "trifluralin", "calc_s (cal/mol.K)": -58.23199477363605, "d_vdw": 0.045, "d_calc": 0.045, "d_charging": 0.007, "calc_vdw": 1.479, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "PubChemID": 5569, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3644834553055505, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.38486924175959, "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."], "nickname": " trifluralin", "h_conf": 0.46893747591888063, "expt_h": "Not available", "expt": -3.25, "d_calc_h": 0.7035330463859549, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.023, "h_solv": -19.863843000057436, "d_h_solv": 0.7080467704867871, "d_expt_h": "Not available", "calc_charging": -3.503, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1821184": {"d_h_conf": 0.05342512411360574, "d_expt": 0.6, "iupac": "3-methyl-1H-indole", "calc_s (cal/mol.K)": -45.989334377092305, "d_vdw": 0.027, "d_calc": 0.032, "d_charging": 0.016, "calc_vdw": 1.039, "groups": ["aromatic", "heterocyclic"], "PubChemID": 6736, "smiles": "Cc1c[nH]c2c1cccc2", "d_calc_s (cal/mol.K)": 2.364230847923266, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.87272004453007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methyl-1H-indole", "h_conf": 0.1808791476425417, "expt_h": "Not available", "expt": -5.88, "d_calc_h": 0.7041687038204563, "expt_reference": "10.1021/bi00507a030", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.161, "h_solv": -22.045053870658723, "d_h_solv": 0.7060220299559694, "d_expt_h": "Not available", "calc_charging": -9.2, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6619554": {"d_h_conf": 0.059639608972926146, "d_expt": 0.6, "iupac": "ethyl pentanoate", "calc_s (cal/mol.K)": -44.45706737414739, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.223, "groups": ["carboxylic acid ester"], "PubChemID": 10882, "smiles": "CCCCC(=O)OCC", "d_calc_s (cal/mol.K)": 2.3430798005239604, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.364874637602043, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl pentanoate", "h_conf": 0.3058236717456488, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.6979010888180044, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.11, "h_solv": -16.67137813699992, "d_h_solv": 0.7001690054634068, "d_expt_h": "Not available", "calc_charging": -5.333, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, 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"iupac": "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene", "calc_s (cal/mol.K)": -50.788669010204394, "d_vdw": 0.044, "d_calc": 0.044, "d_charging": 0.005, "calc_vdw": 1.006, "groups": ["aryl chloride", "aromatic"], "PubChemID": 37037, "smiles": "c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3651082317599634, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.947641665392439, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2',3,3',4,4',5-heptachlorobiphenyl", "h_conf": 0.2010341549990086, "expt_h": "Not available", "expt": -4.4, "d_calc_h": 0.7037829366125459, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.805, "h_solv": -16.14540044187884, "d_h_solv": 0.7067952931393721, "d_expt_h": "Not available", "calc_charging": -1.811, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_7754849": {"d_h_conf": 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(cal/mol.K)": -37.87416662200949, "d_vdw": 0.022, "d_calc": 0.026, "d_charging": 0.013, "calc_vdw": 0.926, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7976, "smiles": "Cc1cnccn1", "d_calc_s (cal/mol.K)": 2.3535607644544596, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.45318277835213, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpyrazine", "h_conf": 0.16991468771276985, "expt_h": "Not available", "expt": -5.51, "d_calc_h": 0.7012322988664063, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.161, "h_solv": -17.627392037323126, "d_h_solv": 0.7026527893414588, "d_expt_h": "Not available", "calc_charging": -7.087, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2837389": {"d_h_conf": 0.03717458978764849, "d_expt": 0.6, "iupac": "pyrrole", "calc_s (cal/mol.K)": -32.7347621531831, "d_vdw": 0.018, "d_calc": 0.022, "d_charging": 0.012, "calc_vdw": 1.157, "groups": ["aromatic", "heterocyclic"], "PubChemID": 8027, "smiles": "c1cc[nH]c1", "d_calc_s (cal/mol.K)": 2.347720379395228, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.77386933597154, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyrrole", "h_conf": -0.00545244619764252, "expt_h": "Not available", "expt": -4.78, "d_calc_h": 0.6996270179899502, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.014, "h_solv": -13.768627652619505, "d_h_solv": 0.7006870287073945, "d_expt_h": "Not available", "calc_charging": -5.171, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9653690": {"d_h_conf": 0.07407113014799749, "d_expt": 0.43, "iupac": "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol", "calc_s (cal/mol.K)": -46.78412624803642, "d_vdw": 0.031, "d_calc": 0.035, "d_charging": 0.015, "calc_vdw": 2.184, "groups": ["secondary alcohol", "alkene"], "PubChemID": 94221, "smiles": "CC1=CC[C@H](C[C@@H]1O)C(=C)C", "d_calc_s (cal/mol.K)": 2.3603420697069435, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.205687240852058, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " trans-carveol", "h_conf": 0.738214482192756, "expt_h": "Not available", "expt": -4.44, "d_calc_h": 0.7028650943981586, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.257, "h_solv": -17.93868939552381, "d_h_solv": 0.7065267382468132, "d_expt_h": "Not available", "calc_charging": -5.441, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_1328465": {"d_h_conf": 0.03137182530598462, "d_expt": 0.6, "iupac": "1,1,2-trichloroethane", "calc_s (cal/mol.K)": -31.368426410546103, "d_vdw": 0.022, "d_calc": 0.028, "d_charging": 0.017, "calc_vdw": 1.529, "groups": ["alkyl chloride"], "PubChemID": 6574, "smiles": "C(C(Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.35930986641871, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.73649633430432, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,2-trichloroethane", "h_conf": 0.1832052991442544, "expt_h": "Not available", "expt": -1.99, "d_calc_h": 0.702870744979842, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.384, "h_solv": -9.933099088170716, "d_h_solv": 0.7034387379555694, "d_expt_h": "Not available", "calc_charging": -1.913, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_242480": {"d_h_conf": 0.07454690572275104, "d_expt": 0.35, "iupac": "1,4-diamino-9,10-anthracenedione", "calc_s (cal/mol.K)": -55.21969698072617, "d_vdw": 0.037, "d_calc": 0.043, "d_charging": 0.021, "calc_vdw": -1.373, "groups": ["ketone", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 31420, "smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N", "d_calc_s (cal/mol.K)": 2.3875975627820427, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.71575265480351, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " disperse violet", "h_conf": 1.7379107243537892, "expt_h": "Not available", "expt": -11.85, "d_calc_h": 0.7105623201284024, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -15.252, "h_solv": -33.452411453594664, "d_h_solv": 0.71425732981269, "d_expt_h": "Not available", "calc_charging": -13.879, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_8764620": {"d_h_conf": 0.042685442614396364, "d_expt": 0.6, "iupac": "pyridine-3-carbonitrile", "calc_s (cal/mol.K)": -37.054703437152995, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.01, "calc_vdw": 0.253, "groups": ["carbonitrile", "aromatic", "heterocyclic"], "PubChemID": 79, "smiles": "c1cc(cnc1)C#N", "d_calc_s (cal/mol.K)": 2.326752699863441, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.629859829787165, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyridine-3-carbonitrile", "h_conf": 0.1776399051338553, "expt_h": "Not available", "expt": -6.75, "d_calc_h": 0.6932707020380878, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.582, "h_solv": -16.80440122453864, "d_h_solv": 0.6945176560322026, "d_expt_h": "Not available", "calc_charging": -5.835, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8739734": {"d_h_conf": 0.04988752715074313, "d_expt": 0.6, "iupac": "3-methylbutan-2-one", "calc_s (cal/mol.K)": -38.3782715890135, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.01, "calc_vdw": 2.248, "groups": ["ketone"], "PubChemID": 11251, "smiles": "CC(C)C(=O)C", "d_calc_s (cal/mol.K)": 2.363532665419966, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.520481674264374, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylbutan-2-one", "h_conf": 0.1699804067283946, "expt_h": "Not available", "expt": -3.24, "d_calc_h": 0.7042074554551245, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.078, "h_solv": -14.694738310400453, "d_h_solv": 0.7060249900089663, "d_expt_h": "Not available", "calc_charging": -5.326, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2068538": {"d_h_conf": 0.03590032594147476, "d_expt": 0.2, "iupac": "propane", "calc_s (cal/mol.K)": -28.69660906540246, "d_vdw": 0.018, "d_calc": 0.018, "d_charging": 0.0, "calc_vdw": 2.481, "groups": [""], "PubChemID": 6334, "smiles": "CCC", "d_calc_s (cal/mol.K)": 2.350092882704983, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.060893992849742, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " propane", "h_conf": 0.020456513293879184, "expt_h": "Not available", "expt": 2.0, "d_calc_h": 0.7004489509110388, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.495, "h_solv": -6.081492989767138, "d_h_solv": 0.7014217284143683, "d_expt_h": "Not available", "calc_charging": 0.014, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_9942801": {"d_h_conf": 0.05764898353949662, "d_expt": 0.6, "iupac": "1-ethyl-4-methyl-benzene", "calc_s (cal/mol.K)": -42.189132050330855, "d_vdw": 0.029, "d_calc": 0.03, "d_charging": 0.009, "calc_vdw": 2.424, "groups": ["aromatic"], "PubChemID": 12160, "smiles": "CCc1ccc(cc1)C", "d_calc_s (cal/mol.K)": 2.3695643732845113, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.153689720806142, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-ethyl-4-methyl-benzene", "h_conf": 0.09680063537820535, "expt_h": "Not available", "expt": -0.95, "d_calc_h": 0.7058483748597603, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.575, "h_solv": -13.254666702351269, "d_h_solv": 0.708153053553798, "d_expt_h": "Not available", "calc_charging": -2.999, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7106722": {"d_h_conf": 0.05679170354352786, "d_expt": 0.6, "iupac": "isohexane", "calc_s (cal/mol.K)": -33.488417392811094, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.0, "calc_vdw": 2.796, "groups": [""], "PubChemID": 7892, "smiles": "CCCC(C)C", "d_calc_s (cal/mol.K)": 2.3633968598780406, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.176571645666627, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isohexane", "h_conf": 0.11423132173195219, "expt_h": "Not available", "expt": 2.51, "d_calc_h": 0.7041669374432364, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.808, "h_solv": -7.301667224261823, "d_h_solv": 0.7059342623529787, "d_expt_h": "Not available", "calc_charging": 0.012, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3034976": {"d_h_conf": 0.9251925809224938, "d_expt": 0.6, "iupac": "acetic acid", "calc_s (cal/mol.K)": -33.978080402110386, "d_vdw": 0.017, "d_calc": 0.022, "d_charging": 0.014, "calc_vdw": 1.118, "groups": ["carboxylic acid"], "PubChemID": 176, "smiles": "CC(=O)O", "d_calc_s (cal/mol.K)": 3.895414635130402, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.41156467188921, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetic acid", "h_conf": 2.713772162051971, "expt_h": "Not available", "expt": -6.69, "d_calc_h": 1.1612094887667515, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.281, "h_solv": -20.116551249103367, "d_h_solv": 0.7028154959949605, "d_expt_h": "Not available", "calc_charging": -8.399, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3843583": {"d_h_conf": 0.05692628311324096, "d_expt": 0.6, "iupac": "naphthalen-1-amine", "calc_s (cal/mol.K)": -45.48304857071014, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.015, "calc_vdw": 0.737, "groups": ["primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 8640, "smiles": "c1ccc2c(c1)cccc2N", "d_calc_s (cal/mol.K)": 2.3309654592808364, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.337770931357227, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naphthalen-1-amine", "h_conf": 0.40116452979955314, "expt_h": "Not available", "expt": -7.28, "d_calc_h": 0.6942402461356689, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.777, "h_solv": -21.736255785800193, "d_h_solv": 0.6964214373186626, "d_expt_h": "Not available", "calc_charging": -8.514, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_637522": {"d_h_conf": 0.06090862921894778, "d_expt": 0.6, "iupac": "anthracene", "calc_s (cal/mol.K)": -43.249067380490864, "d_vdw": 0.033, "d_calc": 0.035, "d_charging": 0.012, "calc_vdw": 0.799, "groups": ["aromatic"], "PubChemID": 8418, "smiles": "c1ccc2cc3ccccc3cc2c1", "d_calc_s (cal/mol.K)": 2.368199044756501, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.081709439493352, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " anthracene", "h_conf": 0.18239462102569826, "expt_h": "Not available", "expt": -3.95, "d_calc_h": 0.7052105444358361, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.187, "h_solv": -18.271508591089784, "d_h_solv": 0.707689969648814, "d_expt_h": "Not available", "calc_charging": -5.985, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8311321": {"d_h_conf": 0.02296613901103338, "d_expt": 0.6, "iupac": "chloro-difluoro-methane", "calc_s (cal/mol.K)": -26.362199568782426, "d_vdw": 0.017, "d_calc": 0.018, "d_charging": 0.005, "calc_vdw": 2.208, "groups": ["halogen derivative"], "PubChemID": 6372, "smiles": "C(F)(F)Cl", "d_calc_s (cal/mol.K)": 2.3854817651782048, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.9268898014324805, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloro-difluoro-methane", "h_conf": 0.04829944705862126, "expt_h": "Not available", "expt": -0.5, "d_calc_h": 0.711003577829189, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.067, "h_solv": -7.9737917694378915, "d_h_solv": 0.711516161277301, "d_expt_h": "Not available", "calc_charging": -2.275, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4506634": {"d_h_conf": 0.033877279365263906, "d_expt": 0.6, "iupac": "2-bromo-2-chloro-1,1,1-trifluoro-ethane", "calc_s (cal/mol.K)": -31.659108500334593, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 1.757, "groups": ["alkyl chloride", "alkyl bromide"], "PubChemID": 445258, "smiles": "[C@@H](C(F)(F)F)(Cl)Br", "d_calc_s (cal/mol.K)": 2.3591991834402544, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.233163199374758, "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"], "nickname": " 2-bromo-2-chloro-1,1,1-trifluoro-ethane", "h_conf": 0.08874934616971283, "expt_h": "Not available", "expt": -0.11, "d_calc_h": 0.7030191027212401, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.206, "h_solv": -9.332490804968808, "d_h_solv": 0.7039037014578504, "d_expt_h": "Not available", "calc_charging": -1.55, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4059279": {"d_h_conf": 0.0589971762114111, "d_expt": 0.6, "iupac": "1,4-dimethylpiperazine", "calc_s (cal/mol.K)": -55.69758102606866, "d_vdw": 0.026, "d_calc": 0.031, "d_charging": 0.017, "calc_vdw": 0.544, "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "PubChemID": 7818, "smiles": "CN1CCN(CC1)C", "d_calc_s (cal/mol.K)": 2.352659665401002, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.48023378292237, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dimethylpiperazine", "h_conf": 0.1074551932972222, "expt_h": "Not available", "expt": -7.58, "d_calc_h": 0.7007601303907518, "expt_reference": "10.1139/v91-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.874, "h_solv": -24.59840420777305, "d_h_solv": 0.7031125017064415, "d_expt_h": "Not available", "calc_charging": -8.418, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2727678": {"d_h_conf": 0.043932591012427975, "d_expt": 0.64, "iupac": "5-iodouracil", "calc_s (cal/mol.K)": -50.263720233983555, "d_vdw": 0.026, "d_calc": 0.033, "d_charging": 0.021, "calc_vdw": -1.554, "groups": ["aryl iodide", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 69672, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)I", "d_calc_s (cal/mol.K)": 2.378824540458549, "expt_s (cal/K.mol)": "Not available", "calc_h": -32.728128187762195, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 5-iodouracil", "h_conf": 0.3085819023018885, "expt_h": "Not available", "expt": -18.72, "d_calc_h": 0.7084784046634341, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -17.742, "h_solv": -33.030826025323165, "d_h_solv": 0.7098594736548088, "d_expt_h": "Not available", "calc_charging": -16.188, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_547634": {"d_h_conf": 0.06045987044812887, "d_expt": 0.6, "iupac": "2,3-dimethylnaphthalene", "calc_s (cal/mol.K)": -44.44818418124966, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.709, "groups": ["aromatic"], "PubChemID": 11386, "smiles": "Cc1cc2ccccc2cc1C", "d_calc_s (cal/mol.K)": 2.3313293974578966, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.205226113639583, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dimethylnaphthalene", "h_conf": 0.2079788685347834, "expt_h": "Not available", "expt": -2.78, "d_calc_h": 0.6943020614734584, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.953, "h_solv": -16.419717790323347, "d_h_solv": 0.69678898491666, "d_expt_h": "Not available", "calc_charging": -4.663, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9209581": {"d_h_conf": 0.04043583244979945, "d_expt": 0.6, "iupac": "N,N-dimethylmethanamine", "calc_s (cal/mol.K)": -40.48028949650929, "d_vdw": 0.019, "d_calc": 0.022, "d_charging": 0.011, "calc_vdw": 1.724, "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)"], "PubChemID": 1146, "smiles": "CN(C)C", "d_calc_s (cal/mol.K)": 2.363703731784981, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.705198313384244, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-dimethylmethanamine", "h_conf": 0.0922875822415068, "expt_h": "Not available", "expt": -3.2, "d_calc_h": 0.7043947940356449, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.636, "h_solv": -14.79147108566165, "d_h_solv": 0.7055972718501842, "d_expt_h": "Not available", "calc_charging": -4.36, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not 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"isobutane", "calc_s (cal/mol.K)": -31.839470747612854, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.0, "calc_vdw": 2.519, "groups": [""], "PubChemID": 6360, "smiles": "CC(C)C", "d_calc_s (cal/mol.K)": 2.357267317561005, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.957938203400772, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " isobutane", "h_conf": 0.1606979734216899, "expt_h": "Not available", "expt": 2.3, "d_calc_h": 0.7025346249102759, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.535, "h_solv": -7.12674859010698, "d_h_solv": 0.7038372709108734, "d_expt_h": "Not available", "calc_charging": 0.016, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_9185328": {"d_h_conf": 0.04431869765414624, "d_expt": 0.6, "iupac": "propan-1-amine", "calc_s (cal/mol.K)": -34.03334759199888, "d_vdw": 0.019, "d_calc": 0.023, "d_charging": 0.012, "calc_vdw": 1.868, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 7852, "smiles": "CCCN", "d_calc_s (cal/mol.K)": 2.3413234758686303, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.200042584554467, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propan-1-amine", "h_conf": 0.394879744433189, "expt_h": "Not available", "expt": -4.39, "d_calc_h": 0.6976865872206661, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.053, "h_solv": -13.597806804304216, "d_h_solv": 0.6989781282704439, "d_expt_h": "Not available", "calc_charging": -4.921, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_197466": {"d_h_conf": 0.04356969822822157, "d_expt": 0.6, "iupac": "1-cyclopropylethanone", "calc_s (cal/mol.K)": -34.71159602071565, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.01, "calc_vdw": 2.222, "groups": ["ketone"], "PubChemID": 13004, "smiles": "CC(=O)C1CC1", "d_calc_s (cal/mol.K)": 2.3751302363095137, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.39226235357637, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-cyclopropylethanone", "h_conf": 0.16403234570701522, "expt_h": "Not available", "expt": -4.61, "d_calc_h": 0.7077036486167345, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.043, "h_solv": -13.556288329371624, "d_h_solv": 0.7090943096349492, "d_expt_h": "Not available", "calc_charging": -5.265, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7463408": {"d_h_conf": 0.06192119726890655, "d_expt": 1.93, "iupac": "N-(3,4-dichlorophenyl)propanimidic acid", "calc_s (cal/mol.K)": -47.50683431579805, "d_vdw": 0.034, "d_calc": 0.04, "d_charging": 0.022, "calc_vdw": 1.086, "groups": ["aryl chloride", "secondary carboxylic acid amide", "aromatic"], "PubChemID": 4933, "smiles": "CCC(=O)Nc1ccc(c(c1)Cl)Cl", "d_calc_s (cal/mol.K)": 2.358141644677715, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.57316265125519, "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."], "nickname": " propanil", "h_conf": 1.272679193608076, "expt_h": "Not available", "expt": -7.78, "d_calc_h": 0.7019411584186465, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.409, "h_solv": -24.849225055512267, "d_h_solv": 0.7045387915308641, "d_expt_h": "Not available", "calc_charging": -10.495, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_9717937": {"d_h_conf": 0.05966210403227313, "d_expt": 0.1, "iupac": "1-chloro-2-phenyl-benzene", "calc_s (cal/mol.K)": -39.58487581103525, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.011, "calc_vdw": 1.843, "groups": ["aryl chloride", "aromatic"], "PubChemID": 249266, "smiles": "c1ccc(cc1)c2ccccc2Cl", "d_calc_s (cal/mol.K)": 2.36860432982881, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.310230723060158, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chloro-2-phenyl-benzene", "h_conf": 0.12880098515654198, "expt_h": "Not available", "expt": -2.69, "d_calc_h": 0.7053804403567365, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.508, "h_solv": -14.434090030457822, "d_h_solv": 0.7078043465587265, "d_expt_h": "Not available", "calc_charging": -4.351, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_5747188": {"d_h_conf": 0.04946745950446857, "d_expt": 0.6, "iupac": "1-methyl-2-nitro-benzene", "calc_s (cal/mol.K)": -39.2467760141984, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.008, "calc_vdw": 0.589, "groups": ["nitro", "aromatic"], "PubChemID": 6944, "smiles": "Cc1ccccc1[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3425884722043375, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.834426268633251, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methyl-2-nitro-benzene", "h_conf": 0.12894775425450966, "expt_h": "Not available", "expt": -3.58, "d_calc_h": 0.6978812787294624, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.133, "h_solv": -14.988339717649355, "d_h_solv": 0.6993061635642276, "d_expt_h": "Not available", "calc_charging": -3.723, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7066554": {"d_h_conf": 0.043353047045679625, "d_expt": 0.6, "iupac": "4-chlorophenol", "calc_s (cal/mol.K)": -34.37253587071503, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.013, "calc_vdw": 1.087, "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "PubChemID": 4684, "smiles": "c1cc(ccc1O)Cl", "d_calc_s (cal/mol.K)": 2.359669219139272, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.621171569853686, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-chlorophenol", "h_conf": 0.055086569179315516, "expt_h": "Not available", "expt": -7.03, "d_calc_h": 0.7029779709609033, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.373, "h_solv": -15.692474247367873, "d_h_solv": 0.7040434175158136, "d_expt_h": "Not available", "calc_charging": -6.459, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5326154": {"d_h_conf": 0.05459020641166602, "d_expt": 0.6, "iupac": "N,N-dimethylaniline", "calc_s (cal/mol.K)": -47.04242088891594, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": 1.608, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "PubChemID": 949, "smiles": "CN(C)c1ccccc1", "d_calc_s (cal/mol.K)": 2.3625305751865344, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.451697788030287, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-dimethylaniline", "h_conf": 0.08697263578838252, "expt_h": "Not available", "expt": -3.45, "d_calc_h": 0.703706008388302, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.426, "h_solv": -18.522970228429962, "d_h_solv": 0.7055455582493876, "d_expt_h": "Not available", "calc_charging": -6.034, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1952272": {"d_h_conf": 0.027642478342192304, "d_expt": 0.6, "iupac": "nitromethane", "calc_s (cal/mol.K)": -29.86658686673589, "d_vdw": 0.016, "d_calc": 0.017, "d_charging": 0.005, "calc_vdw": 0.41, "groups": ["nitro"], "PubChemID": 6375, "smiles": "C[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3503649021259334, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.979722874317304, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nitromethane", "h_conf": 0.05023496719049995, "expt_h": "Not available", "expt": -4.02, "d_calc_h": 0.7005550609105105, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.075, "h_solv": -11.048807132674364, "d_h_solv": 0.7009680620331049, "d_expt_h": "Not available", "calc_charging": -2.485, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8492526": {"d_h_conf": 0.053543227816481326, "d_expt": 0.6, "iupac": "pentanal", "calc_s (cal/mol.K)": -40.89439657491891, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.009, "calc_vdw": 2.114, "groups": ["aldehyde"], "PubChemID": 8063, "smiles": "CCCCC=O", "d_calc_s (cal/mol.K)": 2.346325781189703, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.119664338812072, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentanal", "h_conf": 0.08092214284679712, "expt_h": "Not available", "expt": -3.03, "d_calc_h": 0.699110177688283, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.927, "h_solv": -15.211353657342801, "d_h_solv": 0.7007181742967827, "d_expt_h": "Not available", "calc_charging": -5.042, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2659552": {"d_h_conf": 0.060795624345943294, "d_expt": 0.2, "iupac": "N,N-4-trimethylbenzamide", "calc_s (cal/mol.K)": -52.146070226341834, "d_vdw": 0.032, "d_calc": 0.035, "d_charging": 0.015, "calc_vdw": 1.523, "groups": ["tertiary carboxylic acid amide", "aromatic"], "PubChemID": 84179, "smiles": "Cc1ccc(cc1)C(=O)N(C)C", "d_calc_s (cal/mol.K)": 2.344043579938281, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.628350837983817, "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"], "nickname": " N,N-4-trimethylbenzamide", "h_conf": 0.2453571647457037, "expt_h": "Not available", "expt": -9.76, "d_calc_h": 0.6979996366363809, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.081, "h_solv": -23.87186001981203, "d_h_solv": 0.7005191008379774, "d_expt_h": "Not available", "calc_charging": -9.604, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_4603202": {"d_h_conf": 0.050371957317234616, "d_expt": 0.2, "iupac": "1-chloro-2-(2-chloroethoxy)ethane", "calc_s (cal/mol.K)": -35.81643828837878, "d_vdw": 0.027, "d_calc": 0.035, "d_charging": 0.022, "calc_vdw": 1.715, "groups": ["dialkyl ether", "alkyl chloride"], "PubChemID": 8115, "smiles": "C(CCl)OCCCl", "d_calc_s (cal/mol.K)": 2.335544000877683, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.926671075680133, "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"], "nickname": " 2,2'-dichlorodiethyl ether", "h_conf": 1.3422639191712564, "expt_h": "Not available", "expt": -4.23, "d_calc_h": 0.695462291661639, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.248, "h_solv": -14.26793289024419, "d_h_solv": 0.697119582950396, "d_expt_h": "Not available", "calc_charging": -3.963, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_6055410": {"d_h_conf": 0.2264969775350438, "d_expt": 0.2, "iupac": "diflunisal", "calc_s (cal/mol.K)": -58.09720892859395, "d_vdw": 0.036, "d_calc": 0.055, "d_charging": 0.042, "calc_vdw": 0.741, "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "carboxylic acid", "aromatic"], "PubChemID": 3059, "smiles": "c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O", "d_calc_s (cal/mol.K)": 2.3508761472818867, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.934682842060283, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diflunisal", "h_conf": 5.726621677401251, "expt_h": "Not available", "expt": -9.4, "d_calc_h": 0.6987524937538493, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.613, "h_solv": -29.66144539591068, "d_h_solv": 0.7344000214294787, "d_expt_h": "Not available", "calc_charging": -7.355, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_9626434": {"d_h_conf": 0.059086380312880486, "d_expt": 0.6, "iupac": "2-ethoxyethanol", "calc_s (cal/mol.K)": -38.19624901115816, "d_vdw": 0.023, "d_calc": 0.031, "d_charging": 0.021, "calc_vdw": 1.709, "groups": ["primary alcohol", "dialkyl ether"], "PubChemID": 8076, "smiles": "CCOCCO", "d_calc_s (cal/mol.K)": 2.35162923344387, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.795211642676804, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-ethoxyethanol", "h_conf": 2.5665327456765987, "expt_h": "Not available", "expt": -6.69, "d_calc_h": 0.7004526065041206, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.407, "h_solv": -18.353072064942936, "d_h_solv": 0.7027968779459788, "d_expt_h": "Not available", "calc_charging": -6.115, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6935906": {"d_h_conf": 0.41870946249824953, "d_expt": 0.85, "iupac": "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate", "calc_s (cal/mol.K)": -47.682782558688274, "d_vdw": 0.037, "d_calc": 0.04, "d_charging": 0.014, "calc_vdw": 3.537, "groups": ["carboxylic acid ester", "alkene"], "PubChemID": 442474, "smiles": "CC(=CCC[C@](C)(C=C)OC(=O)C)C", "d_calc_s (cal/mol.K)": 2.7134409132675303, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.18062161987291, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " AC1L9CWH", "h_conf": 1.4516154280354083, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.8080229432190282, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.964, "h_solv": -18.633858465999477, "d_h_solv": 0.7065814686187126, "d_expt_h": "Not available", "calc_charging": -6.501, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_4620651": {"d_h_conf": 0.0469246010786304, "d_expt": 0.6, "iupac": "methyl cyclopropanecarboxylate", "calc_s (cal/mol.K)": -38.316529044011155, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.011, "calc_vdw": 1.903, "groups": ["carboxylic acid ester"], "PubChemID": 76122, "smiles": "COC(=O)C1CC1", "d_calc_s (cal/mol.K)": 2.3708051984497693, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.028073134471924, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl cyclopropanecarboxylate", "h_conf": 0.18021321804989848, "expt_h": "Not available", "expt": -4.1, "d_calc_h": 0.7063772340073086, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.604, "h_solv": -15.199417064962278, "d_h_solv": 0.7077477635526571, "d_expt_h": "Not available", "calc_charging": -5.507, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2577969": {"d_h_conf": 0.07063697421006243, "d_expt": 0.6, "iupac": "pyrene", "calc_s (cal/mol.K)": -45.00964931621567, "d_vdw": 0.035, "d_calc": 0.037, "d_charging": 0.012, "calc_vdw": 0.053, "groups": ["aromatic"], "PubChemID": 31423, "smiles": "c1cc2ccc3cccc4c3c2c(c1)cc4", "d_calc_s (cal/mol.K)": 2.3692891115646777, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.2096269436297, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyrene", "h_conf": 0.18331056128200432, "expt_h": "Not available", "expt": -4.52, "d_calc_h": 0.7054338902356841, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.79, "h_solv": -20.386834107886326, "d_h_solv": 0.7088690268141176, "d_expt_h": "Not available", "calc_charging": -6.843, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8127829": {"d_h_conf": 0.051859325467489385, "d_expt": 0.6, "iupac": "ethylbenzene", "calc_s (cal/mol.K)": -39.963790651337376, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.009, "calc_vdw": 2.248, "groups": ["aromatic"], "PubChemID": 7500, "smiles": "CCc1ccccc1", "d_calc_s (cal/mol.K)": 2.3710752793384144, "expt_s (cal/K.mol)": -36.369543019999995, "calc_h": -12.521204182696238, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethylbenzene", "h_conf": 0.10273520415054314, "expt_h": -9.62716168, "expt": -0.79, "d_calc_h": 0.7063813713257467, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 0.39674995999999996, "calc": -0.606, "h_solv": -12.640493689952974, "d_h_solv": 0.7081486905907579, "d_expt_h": 0.0956024, "calc_charging": -2.854, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_3414356": {"d_h_conf": 0.057398135256679104, "d_expt": 0.6, "iupac": "2-methylpentan-2-ol", "calc_s (cal/mol.K)": -43.364378184292256, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.014, "calc_vdw": 2.269, "groups": ["tertiary alcohol"], "PubChemID": 11543, "smiles": "CCCC(C)(C)O", "d_calc_s (cal/mol.K)": 2.3832598051211606, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.708089355646734, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpentan-2-ol", "h_conf": 0.08421788945866124, "expt_h": "Not available", "expt": -3.92, "d_calc_h": 0.7099353330643359, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.779, "h_solv": -15.791654701742326, "d_h_solv": 0.7117648022560684, "d_expt_h": "Not available", "calc_charging": -5.047, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1722522": {"d_h_conf": 0.05582649754816125, "d_expt": 0.6, "iupac": "ethyl butanoate", "calc_s (cal/mol.K)": -41.62880073988316, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 2.133, "groups": ["carboxylic acid ester"], "PubChemID": 7762, "smiles": "CCCC(=O)OCC", "d_calc_s (cal/mol.K)": 2.376992082038259, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.792626940596165, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl butanoate", "h_conf": 0.17363122321778504, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.7081066009131282, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.381, "h_solv": -15.97933301358604, "d_h_solv": 0.7101570947760018, "d_expt_h": "Not available", "calc_charging": -5.514, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6102880": {"d_h_conf": 0.06417872890333848, "d_expt": 0.69, "iupac": "diphenyl ether", "calc_s (cal/mol.K)": -39.822593174833244, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.011, "calc_vdw": 1.788, "groups": ["diaryl ether", "aromatic"], "PubChemID": 7583, "smiles": "c1ccc(cc1)Oc2ccccc2", "d_calc_s (cal/mol.K)": 2.385166751553336, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.68310615507653, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diphenyl ether", "h_conf": 0.33406980967333977, "expt_h": "Not available", "expt": -2.87, "d_calc_h": 0.7103242195902594, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.81, "h_solv": -15.002646556948132, "d_h_solv": 0.7127883626017054, "d_expt_h": "Not available", "calc_charging": -4.598, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2457863": {"d_h_conf": 0.052435385291304246, "d_expt": 0.6, "iupac": "3-methoxyphenol", "calc_s (cal/mol.K)": -39.04266468683315, "d_vdw": 0.026, "d_calc": 0.036, "d_charging": 0.025, "calc_vdw": 1.106, "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "PubChemID": 9007, "smiles": "COc1cccc(c1)O", "d_calc_s (cal/mol.K)": 2.375649628913519, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.609570476379304, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methoxyphenol", "h_conf": 0.5659373476948089, "expt_h": "Not available", "expt": -7.66, "d_calc_h": 0.7073844785946899, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.969, "h_solv": -19.171025195112485, "d_h_solv": 0.7092424861442839, "d_expt_h": "Not available", "calc_charging": -8.075, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2049967": {"d_h_conf": 0.040465463708171126, "d_expt": 0.2, "iupac": "methylsulfanylethane", "calc_s (cal/mol.K)": -32.85077864894036, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.005, "calc_vdw": 2.255, "groups": ["thioether"], "PubChemID": 12230, "smiles": "CCSC", "d_calc_s (cal/mol.K)": 2.3287722982777086, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.40845965418157, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", "Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization."], "nickname": " methylsulfanylethane", "h_conf": 0.03790023656775175, "expt_h": "Not available", "expt": -1.5, "d_calc_h": 0.6939748324846983, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.386, "h_solv": -9.458811065962525, "d_h_solv": 0.6950971789573266, "d_expt_h": "Not available", "calc_charging": -1.869, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_4792268": {"d_h_conf": 0.9259575551135111, "d_expt": 0.6, "iupac": "pentanoic acid", "calc_s (cal/mol.K)": -35.94839457307558, "d_vdw": 0.024, "d_calc": 0.03, "d_charging": 0.017, "calc_vdw": 1.53, "groups": ["carboxylic acid"], "PubChemID": 7991, "smiles": "CCCCC(=O)O", "d_calc_s (cal/mol.K)": 3.8916871716890813, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.771013841962485, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentanoic acid", "h_conf": 1.4055074867498878, "expt_h": "Not available", "expt": -6.16, "d_calc_h": 1.1599186368515242, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.053, "h_solv": -21.18705480559667, "d_h_solv": 0.7026441156977498, "d_expt_h": "Not available", "calc_charging": -10.583, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7497999": {"d_h_conf": 0.051035166640419564, "d_expt": 0.6, "iupac": "1-phenylethanone", "calc_s (cal/mol.K)": -38.941407176625624, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 1.54, "groups": ["ketone", "aromatic"], "PubChemID": 7410, "smiles": "CC(=O)c1ccccc1", "d_calc_s (cal/mol.K)": 2.3544000596778556, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.688380549710928, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-phenylethanone", "h_conf": 0.284086802634656, "expt_h": "Not available", "expt": -4.58, "d_calc_h": 0.7013650887307173, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.078, "h_solv": -16.969783128661657, "d_h_solv": 0.7031587889448369, "d_expt_h": "Not available", "calc_charging": -6.618, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5282042": {"d_h_conf": 0.09355736057173263, "d_expt": 0.6, "iupac": "Amitriptyline", "calc_s (cal/mol.K)": -71.3456743638689, "d_vdw": 0.045, "d_calc": 0.05, "d_charging": 0.022, "calc_vdw": 2.235, "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "alkene", "aromatic"], "PubChemID": 2160, "smiles": "CN(C)CCC=C1c2ccccc2CCc3c1cccc3", "d_calc_s (cal/mol.K)": 2.37665980512166, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.62071281158751, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " amitriptyline", "h_conf": 0.49899610819514295, "expt_h": "Not available", "expt": -7.43, "d_calc_h": 0.7068348806733559, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.349, "h_solv": -29.12646989718922, "d_h_solv": 0.7112815727481145, "d_expt_h": "Not available", "calc_charging": -9.584, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_5110043": {"d_h_conf": 0.058397752906212116, "d_expt": 0.6, "iupac": "2,6-dimethylnaphthalene", "calc_s (cal/mol.K)": -44.69106537285975, "d_vdw": 0.032, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.759, "groups": ["aromatic"], "PubChemID": 11387, "smiles": "Cc1ccc2cc(ccc2c1)C", "d_calc_s (cal/mol.K)": 2.3859221395473513, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.17264114091813, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,6-dimethylnaphthalene", "h_conf": -0.03334727856734395, "expt_h": "Not available", "expt": -2.63, "d_calc_h": 0.7105968413238685, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.848, "h_solv": -16.144681777747987, "d_h_solv": 0.7128830109374831, "d_expt_h": "Not available", "calc_charging": -4.606, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6250025": {"d_h_conf": 0.05863294901155535, "d_expt": 0.6, "iupac": "1-iodohexane", "calc_s (cal/mol.K)": -39.554899671232086, "d_vdw": 0.029, "d_calc": 0.03, "d_charging": 0.005, "calc_vdw": 2.019, "groups": ["alkyl iodide"], "PubChemID": 12527, "smiles": "CCCCCCI", "d_calc_s (cal/mol.K)": 2.3785634085683487, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.750293336977848, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-iodohexane", "h_conf": 0.12277631400699383, "expt_h": "Not available", "expt": 0.08, "d_calc_h": 0.708533850333426, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.043, "h_solv": -11.88792576739628, "d_h_solv": 0.7102936031321514, "d_expt_h": "Not available", "calc_charging": -1.976, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_337666": {"d_h_conf": 0.04264660693343722, "d_expt": 0.88, "iupac": "5-fluorouracil", "calc_s (cal/mol.K)": -45.26527287307894, "d_vdw": 0.023, "d_calc": 0.03, "d_charging": 0.02, "calc_vdw": -0.747, "groups": ["aryl fluoride", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 3385, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)F", "d_calc_s (cal/mol.K)": 2.3725660781219364, "expt_s (cal/K.mol)": "Not available", "calc_h": -29.866841107108485, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization."], "nickname": " 5-fluorouracil", "h_conf": 0.2786932200884052, "expt_h": "Not available", "expt": -16.92, "d_calc_h": 0.7067441401057416, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -16.371, "h_solv": -30.159177805687094, "d_h_solv": 0.707889649923329, "d_expt_h": "Not available", "calc_charging": -15.625, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_4690963": {"d_h_conf": 0.06203464650998003, "d_expt": 0.6, "iupac": "1,2-diethoxyethane", "calc_s (cal/mol.K)": -48.15860391601396, "d_vdw": 0.027, "d_calc": 0.036, "d_charging": 0.024, "calc_vdw": 2.363, "groups": ["dialkyl ether"], "PubChemID": 12375, "smiles": "CCOCCOCC", "d_calc_s (cal/mol.K)": 2.386021652628813, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.77848775755956, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-diethoxyethane", "h_conf": 0.6285570030434897, "expt_h": "Not available", "expt": -3.54, "d_calc_h": 0.7104808820741773, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.42, "h_solv": -18.408875152766957, "d_h_solv": 0.7129712066247822, "d_expt_h": "Not available", "calc_charging": -5.782, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5471704": {"d_h_conf": 0.05920346222530372, "d_expt": 0.6, "iupac": "isopentyl acetate", "calc_s (cal/mol.K)": -46.88652043269687, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.157, "groups": ["carboxylic acid ester"], "PubChemID": 31276, "smiles": "CC(C)CCOC(=O)C", "d_calc_s (cal/mol.K)": 2.365287021390362, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.046216067008572, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopentyl acetate", "h_conf": 0.3046236471899565, "expt_h": "Not available", "expt": -2.21, "d_calc_h": 0.7045286389421026, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.067, "h_solv": -17.354669002357817, "d_h_solv": 0.706874235180521, "d_expt_h": "Not available", "calc_charging": -5.224, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2493732": {"d_h_conf": 0.026327294149311065, "d_expt": 0.6, "iupac": "1,1-dichloroethylene", "calc_s (cal/mol.K)": -26.65848262799728, "d_vdw": 0.019, "d_calc": 0.019, "d_charging": 0.003, "calc_vdw": 1.951, "groups": ["ketene acetal or derivative", "halogen derivative"], "PubChemID": 6366, "smiles": "C=C(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3772661691924144, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.840226595537388, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1-dichloroethylene", "h_conf": 0.09220078863176599, "expt_h": "Not available", "expt": 0.25, "d_calc_h": 0.7085272003224582, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.108, "h_solv": -6.92557097912354, "d_h_solv": 0.7089838060207623, "d_expt_h": "Not available", "calc_charging": -0.843, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1046331": {"d_h_conf": 0.04986379244059161, "d_expt": 0.6, "iupac": "phenyl formate", "calc_s (cal/mol.K)": -36.5198340166677, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.012, "calc_vdw": 1.113, "groups": ["carboxylic acid ester", "aromatic"], "PubChemID": 74626, "smiles": "c1ccc(cc1)OC=O", "d_calc_s (cal/mol.K)": 2.351036178746278, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.330388512069476, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " phenyl formate", "h_conf": 0.4961903989771526, "expt_h": "Not available", "expt": -3.82, "d_calc_h": 0.7004019815298916, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.442, "h_solv": -16.827615666197847, "d_h_solv": 0.7022192534883198, "d_expt_h": "Not available", "calc_charging": -6.554, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8118832": {"d_h_conf": 0.03460938944418542, "d_expt": 0.6, "iupac": "prop-2-en-1-ol", "calc_s (cal/mol.K)": -33.14945456174868, "d_vdw": 0.018, "d_calc": 0.022, "d_charging": 0.012, "calc_vdw": 2.028, "groups": ["primary alcohol", "alkene"], "PubChemID": 7858, "smiles": "C=CCO", "d_calc_s (cal/mol.K)": 2.3781393125258035, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.16950987758537, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " prop-2-en-1-ol", "h_conf": 0.3450739609472083, "expt_h": "Not available", "expt": -5.03, "d_calc_h": 0.7087008483653805, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.286, "h_solv": -13.526926160150637, "d_h_solv": 0.7095601343923854, "d_expt_h": "Not available", "calc_charging": -5.313, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_755351": {"d_h_conf": 0.051719551755597434, "d_expt": 0.6, "iupac": "3-methoxyaniline", "calc_s (cal/mol.K)": -43.08040270994268, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.016, "calc_vdw": 1.088, "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 10824, "smiles": "COc1cccc(c1)N", "d_calc_s (cal/mol.K)": 2.3524896716688017, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.04542206796941, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methoxyaniline", "h_conf": 0.2837425866428635, "expt_h": "Not available", "expt": -7.29, "d_calc_h": 0.7007529231519928, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.201, "h_solv": -20.335877728243602, "d_h_solv": 0.7026414066433309, "d_expt_h": "Not available", "calc_charging": -8.288, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2410897": {"d_h_conf": 0.0380402494138965, "d_expt": 0.6, "iupac": "ethanamine", "calc_s (cal/mol.K)": -35.41103671741556, "d_vdw": 0.017, "d_calc": 0.02, "d_charging": 0.012, "calc_vdw": 1.803, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 6341, "smiles": "CCN", "d_calc_s (cal/mol.K)": 2.3678260290841595, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.71380059729745, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethanamine", "h_conf": 0.47713209896539527, "expt_h": "Not available", "expt": -4.5, "d_calc_h": 0.7056839744773631, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.156, "h_solv": -14.192189319161068, "d_h_solv": 0.7066924969449369, "d_expt_h": "Not available", "calc_charging": -4.958, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4305650": {"d_h_conf": 0.032651202248977815, "d_expt": 0.6, "iupac": "propanenitrile", "calc_s (cal/mol.K)": -30.75984170500582, "d_vdw": 0.018, "d_calc": 0.02, "d_charging": 0.007, "calc_vdw": 1.241, "groups": ["carbonitrile"], "PubChemID": 7854, "smiles": "CCC#N", "d_calc_s (cal/mol.K)": 2.3517582278195617, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.662046804347483, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propanenitrile", "h_conf": 0.034362112111167, "expt_h": "Not available", "expt": -3.84, "d_calc_h": 0.7008914227851729, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.491, "h_solv": -11.705454399290236, "d_h_solv": 0.7017164558212298, "d_expt_h": "Not available", "calc_charging": -3.732, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5006685": {"d_h_conf": 0.07335378024218187, "d_expt": 0.17, "iupac": "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde", "calc_s (cal/mol.K)": -43.737836719937945, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.954, "groups": ["aldehyde", "alkene"], "PubChemID": 16441, "smiles": "CC(=C)[C@H]1CCC(=CC1)C=O", "d_calc_s (cal/mol.K)": 2.3608076039303056, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.6314360180495, "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"], "nickname": " perillaldehyde", "h_conf": 0.22554260272466395, "expt_h": "Not available", "expt": -4.09, "d_calc_h": 0.703100786467851, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.591, "h_solv": -16.859999096160102, "d_h_solv": 0.7060379274727988, "d_expt_h": "Not available", "calc_charging": -5.544, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_1328936": {"d_h_conf": 0.05762005346211105, "d_expt": 0.6, "iupac": "methyl 4-nitrobenzoate", "calc_s (cal/mol.K)": -44.571276152167044, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.011, "calc_vdw": -0.467, "groups": ["carboxylic acid ester", "nitro", "aromatic"], "PubChemID": 12083, "smiles": "COC(=O)c1ccc(cc1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3623033784028964, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.876925984768604, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 4-nitrobenzoate", "h_conf": 0.37251568998522644, "expt_h": "Not available", "expt": -6.88, "d_calc_h": 0.703593435216204, "expt_reference": "10.1139/v92-210", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.588, "h_solv": -20.247590630311493, "d_h_solv": 0.7058747802162922, "d_expt_h": "Not available", "calc_charging": -6.122, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1396156": {"d_h_conf": 0.04887813350179553, "d_expt": 0.25, "iupac": "pentachloronitrobenzene", "calc_s (cal/mol.K)": -44.18555778169011, "d_vdw": 0.035, "d_calc": 0.035, "d_charging": 0.003, "calc_vdw": -0.427, "groups": ["aryl chloride", "nitro", "aromatic"], "PubChemID": 6720, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O", "d_calc_s (cal/mol.K)": 2.3337866860612593, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.457924052610906, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentachloronitrobenzene", "h_conf": 0.19321539517114916, "expt_h": "Not available", "expt": -5.22, "d_calc_h": 0.6949376846648365, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.284, "h_solv": -14.647850994448131, "d_h_solv": 0.6966288456583773, "d_expt_h": "Not available", "calc_charging": -0.857, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_7983227": {"d_h_conf": 0.06788188349481476, "d_expt": 0.6, "iupac": "2-methylbutan-1-ol", "calc_s (cal/mol.K)": -38.10356487126798, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.012, "calc_vdw": 1.944, "groups": ["primary alcohol"], "PubChemID": 8723, "smiles": "CC[C@@H](C)CO", "d_calc_s (cal/mol.K)": 2.3673902920742345, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.355577866368549, "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"], "nickname": " 2-methylbutan-1-ol", "h_conf": 0.1762898306234769, "expt_h": "Not available", "expt": -4.42, "d_calc_h": 0.7053208186601203, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.995, "h_solv": -14.54642761957708, "d_h_solv": 0.7065654966636908, "d_expt_h": "Not available", "calc_charging": -4.939, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9838013": {"d_h_conf": 0.05850647423062399, "d_expt": 0.6, "iupac": "2-methylbutan-2-ol", "calc_s (cal/mol.K)": -42.66094516278532, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.013, "calc_vdw": 2.1, "groups": ["tertiary alcohol"], "PubChemID": 6405, "smiles": "CCC(C)(C)O", "d_calc_s (cal/mol.K)": 2.373772237273029, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.652360800284441, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylbutan-2-ol", "h_conf": 0.0883905630559279, "expt_h": "Not available", "expt": -4.43, "d_calc_h": 0.7072249855178597, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.933, "h_solv": -15.737847023027522, "d_h_solv": 0.7087415740531319, "d_expt_h": "Not available", "calc_charging": -5.033, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1800170": {"d_h_conf": 0.03292870950354934, "d_expt": 0.6, "iupac": "ethanethiol", "calc_s (cal/mol.K)": -27.750134067627872, "d_vdw": 0.018, "d_calc": 0.019, "d_charging": 0.006, "calc_vdw": 2.066, "groups": ["thiol (sulfanyl)", "alkylthiol"], "PubChemID": 6343, "smiles": "CCS", "d_calc_s (cal/mol.K)": 2.3561532285316096, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.668702472263249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethanethiol", "h_conf": 0.07168842013999621, "expt_h": "Not available", "expt": -1.14, "d_calc_h": 0.7022300938535798, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.395, "h_solv": -8.743421733969093, "d_h_solv": 0.7030858766894194, "d_expt_h": "Not available", "calc_charging": -2.461, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3187514": {"d_h_conf": 0.04847832855405536, "d_expt": 0.6, "iupac": "2-methylaniline", "calc_s (cal/mol.K)": -42.830070558783895, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.014, "calc_vdw": 1.463, "groups": ["primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 7242, "smiles": "Cc1ccccc1N", "d_calc_s (cal/mol.K)": 2.338580253229223, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.094785537101416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylaniline", "h_conf": 0.2584352633875844, "expt_h": "Not available", "expt": -5.53, "d_calc_h": 0.6966443559248411, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.325, "h_solv": -18.345150741534706, "d_h_solv": 0.6982413191607486, "d_expt_h": "Not available", "calc_charging": -6.789, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1929982": {"d_h_conf": 0.009137724175798308, "d_expt": 0.6, "iupac": "hydrogen sulfide", "calc_s (cal/mol.K)": -19.687208931746454, "d_vdw": 0.011, "d_calc": 0.013, "d_charging": 0.006, "calc_vdw": 1.913, "groups": [""], "PubChemID": 402, "smiles": "S", "d_calc_s (cal/mol.K)": 2.360159317730338, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.004741343000205, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hydrogen sulfide", "h_conf": 0.03979185851363704, "expt_h": "Not available", "expt": -0.7, "d_calc_h": 0.70356140759734, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.135, "h_solv": -7.046359288209091, "d_h_solv": 0.7037783511691681, "d_expt_h": "Not available", "calc_charging": -3.048, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5311804": {"d_h_conf": 0.050440693202191994, "d_expt": 0.6, "iupac": "phenylmethanol", "calc_s (cal/mol.K)": -39.34598264803206, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.016, "calc_vdw": 1.458, "groups": ["primary alcohol", "aromatic"], "PubChemID": 244, "smiles": "c1ccc(cc1)CO", "d_calc_s (cal/mol.K)": 2.3680230091547108, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.864004726510757, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " phenylmethanol", "h_conf": 0.9133020282903327, "expt_h": "Not available", "expt": -6.62, "d_calc_h": 0.7054302216750814, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.133, "h_solv": -17.78531119287487, "d_h_solv": 0.7071722370113149, "d_expt_h": "Not available", "calc_charging": -6.59, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_859464": {"d_h_conf": 0.05758142288819817, "d_expt": 0.6, "iupac": "isobutyl acetate", "calc_s (cal/mol.K)": -43.34975447329957, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 2.14, "groups": ["carboxylic acid ester"], "PubChemID": 8038, "smiles": "CC(C)COC(=O)C", "d_calc_s (cal/mol.K)": 2.3603905293195053, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.820729296214267, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isobutyl acetate", "h_conf": 0.3053191715797427, "expt_h": "Not available", "expt": -2.36, "d_calc_h": 0.7031526694934888, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.896, "h_solv": -16.121454251707934, "d_h_solv": 0.7054035602757699, "d_expt_h": "Not available", "calc_charging": -5.036, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_676247": {"d_h_conf": 0.025730286675651685, "d_expt": 0.6, "iupac": "tetrafluoromethane", "calc_s (cal/mol.K)": -24.736273439858024, "d_vdw": 0.016, "d_calc": 0.017, "d_charging": 0.002, "calc_vdw": 2.856, "groups": ["halogen derivative"], "PubChemID": 6393, "smiles": "C(F)(F)(F)F", "d_calc_s (cal/mol.K)": 2.3446657328477243, "expt_s (cal/K.mol)": "Not available", "calc_h": -4.88611992609367, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " tetrafluoromethane", "h_conf": 0.03138354340720008, "expt_h": "Not available", "expt": 3.12, "d_calc_h": 0.6988553521483698, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.489, "h_solv": -4.933888098187139, "d_h_solv": 0.6993265627036294, "d_expt_h": "Not available", "calc_charging": -0.367, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5852491": {"d_h_conf": 0.049009183001050526, "d_expt": 0.6, "iupac": "methylcyclopentane", "calc_s (cal/mol.K)": -32.1837752843545, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.001, "calc_vdw": 1.777, "groups": [""], "PubChemID": 7296, "smiles": "CC1CCCC1", "d_calc_s (cal/mol.K)": 2.3558795804024384, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.810592601030294, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methylcyclopentane", "h_conf": 0.1736333886012933, "expt_h": "Not available", "expt": 1.59, "d_calc_h": 0.7019953575851504, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.785, "h_solv": -7.986257474855539, "d_h_solv": 0.7036987069157815, "d_expt_h": "Not available", "calc_charging": 0.008, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3738859": {"d_h_conf": 0.05369139424566853, "d_expt": 0.2, "iupac": "1-bromo-pentane", "calc_s (cal/mol.K)": -36.57311065988694, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.003, "calc_vdw": 1.895, "groups": ["alkyl bromide"], "PubChemID": 8057, "smiles": "CCCCCBr", "d_calc_s (cal/mol.K)": 2.3272161667034204, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.08027294324529, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " 1-bromo-pentane", "h_conf": 0.1339902444458677, "expt_h": "Not available", "expt": -0.1, "d_calc_h": 0.69333397860098, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.824, "h_solv": -10.21170643271049, "d_h_solv": 0.6950604332783886, "d_expt_h": "Not available", "calc_charging": -1.071, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_9557440": {"d_h_conf": 0.0441696619684292, "d_expt": 0.78, "iupac": "5-chlorouracil", "calc_s (cal/mol.K)": -46.902948904777666, "d_vdw": 0.024, "d_calc": 0.031, "d_charging": 0.019, "calc_vdw": -1.084, "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 15758, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)Cl", "d_calc_s (cal/mol.K)": 2.3728477851116803, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.59611421595946, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 5-chlorouracil", "h_conf": 0.29115645442499505, "expt_h": "Not available", "expt": -17.74, "d_calc_h": 0.7067850548405223, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -16.612, "h_solv": -30.888871053287975, "d_h_solv": 0.7082225499325588, "d_expt_h": "Not available", "calc_charging": -15.528, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_2802855": {"d_h_conf": 0.04803722038794591, "d_expt": 0.6, "iupac": "1-bromobutane", "calc_s (cal/mol.K)": -34.28949846732585, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.003, "calc_vdw": 1.785, "groups": ["alkyl bromide"], "PubChemID": 8002, "smiles": "CCCCBr", "d_calc_s (cal/mol.K)": 2.368126373402489, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.518413968033201, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromobutane", "h_conf": 0.12526878544177797, "expt_h": "Not available", "expt": -0.4, "d_calc_h": 0.705648861187932, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.705, "h_solv": -9.646197071426823, "d_h_solv": 0.707056443313801, "d_expt_h": "Not available", "calc_charging": -1.08, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7735340": {"d_h_conf": 0.03500915883329172, "d_expt": 0.6, "iupac": "imidazole", "calc_s (cal/mol.K)": -34.62813537427894, "d_vdw": 0.018, "d_calc": 0.022, "d_charging": 0.013, "calc_vdw": 0.505, "groups": ["aromatic", "heterocyclic"], "PubChemID": 795, "smiles": "c1cnc[nH]1", "d_calc_s (cal/mol.K)": 2.35289121000495, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.296378561841266, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " imidazole", "h_conf": 0.1317989149331072, "expt_h": "Not available", "expt": -9.63, "d_calc_h": 0.70116946148675, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.972, "h_solv": -18.415865031357306, "d_h_solv": 0.7019826738806421, "d_expt_h": "Not available", "calc_charging": -8.477, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5935995": {"d_h_conf": 0.052649769249169386, "d_expt": 0.6, "iupac": "2,2-dimethylbutane", "calc_s (cal/mol.K)": -32.85862247059868, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.0, "calc_vdw": 2.481, "groups": [""], "PubChemID": 6403, "smiles": "CCC(C)(C)C", "d_calc_s (cal/mol.K)": 2.3712925486199388, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.301798289608996, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2-dimethylbutane", "h_conf": 0.18010613392400768, "expt_h": "Not available", "expt": 2.51, "d_calc_h": 0.7065226358351202, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.495, "h_solv": -7.476307536891884, "d_h_solv": 0.7084092126328005, "d_expt_h": "Not available", "calc_charging": 0.014, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9729792": {"d_h_conf": 0.04589009955141249, "d_expt": 0.6, "iupac": "cyclohepta-1,3,5-triene", "calc_s (cal/mol.K)": -37.40693928675303, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.007, "calc_vdw": 1.958, "groups": ["alkene"], "PubChemID": 11000, "smiles": "C1C=CC=CC=C1", "d_calc_s (cal/mol.K)": 2.3782435537373887, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.250878948345417, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohepta-1,3,5-triene", "h_conf": 0.12168468029478638, "expt_h": "Not available", "expt": -0.99, "d_calc_h": 0.7086324624377119, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.098, "h_solv": -11.368053547433236, "d_h_solv": 0.7101040573090293, "d_expt_h": "Not available", "calc_charging": -2.056, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5518547": {"d_h_conf": 0.04955082611546166, "d_expt": 0.6, "iupac": "4-methylaniline", "calc_s (cal/mol.K)": -42.056453889815444, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.014, "calc_vdw": 1.463, "groups": ["primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 7813, "smiles": "Cc1ccc(cc1)N", "d_calc_s (cal/mol.K)": 2.358045955114743, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.033131727248474, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylaniline", "h_conf": 0.285033975125193, "expt_h": "Not available", "expt": -5.57, "d_calc_h": 0.7024936107721305, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.494, "h_solv": -18.318811453317245, "d_h_solv": 0.704228377532871, "d_expt_h": "Not available", "calc_charging": -6.957, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6812653": {"d_h_conf": 0.06145245440965156, "d_expt": 0.6, "iupac": "hexane", "calc_s (cal/mol.K)": -34.48354152706024, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.0, "calc_vdw": 2.838, "groups": [""], "PubChemID": 8058, "smiles": "CCCCCC", "d_calc_s (cal/mol.K)": 2.361968397277878, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.430267906293011, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexane", "h_conf": 0.17612942327348752, "expt_h": "Not available", "expt": 2.48, "d_calc_h": 0.703740750927415, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.851, "h_solv": -7.616868274077291, "d_h_solv": 0.7057421904317523, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_430089": {"d_h_conf": 0.04402874047602898, "d_expt": 0.6, "iupac": "pent-1-yne", "calc_s (cal/mol.K)": -34.91438906984468, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.003, "calc_vdw": 1.256, "groups": ["alkyne"], "PubChemID": 12309, "smiles": "CCCC#C", "d_calc_s (cal/mol.K)": 2.340580865560915, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.93972510117419, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pent-1-yne", "h_conf": 0.04839425876594418, "expt_h": "Not available", "expt": 0.01, "d_calc_h": 0.6974973165767786, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.47, "h_solv": -9.98873417416706, "d_h_solv": 0.6987890988076618, "d_expt_h": "Not available", "calc_charging": -0.786, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6309289": {"d_h_conf": 0.04958665393998061, "d_expt": 0.6, "iupac": "piperidine", "calc_s (cal/mol.K)": -42.802126990014656, "d_vdw": 0.023, "d_calc": 0.026, "d_charging": 0.012, "calc_vdw": 0.84, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "PubChemID": 8082, "smiles": "C1CCNCC1", "d_calc_s (cal/mol.K)": 2.3733443495925304, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.63445416207287, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " piperidine", "h_conf": 0.2855311267456628, "expt_h": "Not available", "expt": -5.11, "d_calc_h": 0.7071347940199655, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.873, "h_solv": -16.92583712378366, "d_h_solv": 0.7088479690553322, "d_expt_h": "Not available", "calc_charging": -4.713, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1107178": {"d_h_conf": 0.029557413498895114, "d_expt": 0.6, "iupac": "iodoethane", "calc_s (cal/mol.K)": -30.94032733536982, "d_vdw": 0.02, "d_calc": 0.021, "d_charging": 0.005, "calc_vdw": 1.483, "groups": ["alkyl iodide"], "PubChemID": 6340, "smiles": "CCI", "d_calc_s (cal/mol.K)": 2.3690382086244375, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.83385859504051, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " iodoethane", "h_conf": 0.028344729856244425, "expt_h": "Not available", "expt": -0.74, "d_calc_h": 0.7060164953002023, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.609, "h_solv": -9.852882540780735, "d_h_solv": 0.7066127257813866, "d_expt_h": "Not available", "calc_charging": -2.092, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8191186": {"d_h_conf": 0.03332333956393608, "d_expt": 0.6, "iupac": "2-chloro-1,1,1-trifluoro-ethane", "calc_s (cal/mol.K)": -29.04236387949361, "d_vdw": 0.02, "d_calc": 0.021, "d_charging": 0.005, "calc_vdw": 2.439, "groups": ["alkyl chloride"], "PubChemID": 6408, "smiles": "C(C(F)(F)F)Cl", "d_calc_s (cal/mol.K)": 2.359748385585403, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.42598079067102, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloro-1,1,1-trifluoro-ethane", "h_conf": 0.13586666708248488, "expt_h": "Not available", "expt": 0.06, "d_calc_h": 0.7032455047663769, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.233, "h_solv": -8.559860229747645, "d_h_solv": 0.7040468078461987, "d_expt_h": "Not available", "calc_charging": -2.206, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2845466": {"d_h_conf": 0.06157957034404136, "d_expt": 1.0, "iupac": "2,3,7,8-tetrachlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -52.57249945773694, "d_vdw": 0.038, "d_calc": 0.039, "d_charging": 0.005, "calc_vdw": -0.598, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 15625, "smiles": "c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl", "d_calc_s (cal/mol.K)": 2.380086932466843, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.214490713324267, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,7,8-tetrachlorodibenzo-p-dioxin", "h_conf": 0.3385416225983498, "expt_h": "Not available", "expt": -3.37, "d_calc_h": 0.708550412496831, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.54, "h_solv": -18.56309600377689, "d_h_solv": 0.7110620141232176, "d_expt_h": "Not available", "calc_charging": -1.942, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_590519": {"d_h_conf": 0.04688402674076603, "d_expt": 0.6, "iupac": "ethyldisulfanylethane", "calc_s (cal/mol.K)": -35.62488687201698, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.007, "calc_vdw": 2.411, "groups": 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"C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O", "d_calc_s (cal/mol.K)": 2.770317235784992, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.527802771250208, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naproxen", "h_conf": 2.5721466003012066, "expt_h": "Not available", "expt": -10.21, "d_calc_h": 0.8246881710161799, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -12.199, "h_solv": -31.098308215474564, "d_h_solv": 0.7083070006708762, "d_expt_h": "Not available", "calc_charging": -12.986, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_5948990": {"d_h_conf": 0.05527766159541364, "d_expt": 0.6, "iupac": "2-nitroaniline", "calc_s (cal/mol.K)": -40.58009678273963, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.014, "calc_vdw": -0.232, "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "PubChemID": 6946, "smiles": "c1ccc(c(c1)N)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.377148758872299, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.75895585577382, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-nitroaniline", "h_conf": 0.8569839360243648, "expt_h": "Not available", "expt": -7.37, "d_calc_h": 0.7081116943982015, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.66, "h_solv": -20.6181837448484, "d_h_solv": 0.7102753209522971, "d_expt_h": "Not available", "calc_charging": -7.428, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8685905": {"d_h_conf": 0.034875275178395095, "d_expt": 0.6, "iupac": "2-bromo-1,1,1,2-tetrafluoro-ethane", "calc_s (cal/mol.K)": -27.050431394486885, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.005, "calc_vdw": 2.15, "groups": ["alkyl fluoride", "alkyl bromide"], "PubChemID": 31300, "smiles": "[C@@H](C(F)(F)F)(F)Br", "d_calc_s (cal/mol.K)": 2.3781600519286186, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.831086120266264, "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"], "nickname": " teflurane", "h_conf": 0.0797751477191817, "expt_h": "Not available", "expt": 0.5, "d_calc_h": 0.708675286129449, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.234, "h_solv": -7.910346298630949, "d_h_solv": 0.7095666205885699, "d_expt_h": "Not available", "calc_charging": -1.916, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1781152": {"d_h_conf": 0.05320489086182033, "d_expt": 0.6, "iupac": "methyl 2,2-dimethylpropanoate", "calc_s (cal/mol.K)": -42.086948850348115, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 2.029, "groups": ["carboxylic acid ester"], "PubChemID": 69027, "smiles": "CC(C)(C)C(=O)OC", "d_calc_s (cal/mol.K)": 2.3478881149319903, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.852223799731291, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 2,2-dimethylpropanoate", "h_conf": 0.2298802375707027, "expt_h": "Not available", "expt": -2.4, "d_calc_h": 0.6994218888306933, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.304, "h_solv": -16.07132267564919, "d_h_solv": 0.701247197633012, "d_expt_h": "Not available", "calc_charging": -5.333, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8983100": {"d_h_conf": 0.02025352528418857, "d_expt": 0.6, "iupac": "bromomethane", "calc_s (cal/mol.K)": -25.90003134966565, "d_vdw": 0.016, "d_calc": 0.016, "d_charging": 0.003, "calc_vdw": 1.449, "groups": ["alkyl bromide"], "PubChemID": 6323, "smiles": "CBr", "d_calc_s (cal/mol.K)": 2.359941727072777, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.262094346902813, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " bromomethane", "h_conf": 0.028709018606772337, "expt_h": "Not available", "expt": -0.82, "d_calc_h": 0.7034346851560148, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.46, "h_solv": -7.294345071430224, "d_h_solv": 0.703864392944824, "d_expt_h": "Not available", "calc_charging": -0.989, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4494568": {"d_h_conf": 0.04581916835837021, "d_expt": 0.6, "iupac": "1-bromo-4-methyl-benzene", "calc_s (cal/mol.K)": -37.9849063425565, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.007, "calc_vdw": 1.392, "groups": ["aryl bromide", "aromatic"], "PubChemID": 7805, "smiles": "Cc1ccc(cc1)Br", "d_calc_s (cal/mol.K)": 2.3703812585373005, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.219199826033218, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromo-4-methyl-benzene", "h_conf": 0.132620324554605, "expt_h": "Not available", "expt": -1.39, "d_calc_h": 0.7061742864796158, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.894, "h_solv": -12.352176155475203, "d_h_solv": 0.7076846076966522, "d_expt_h": "Not available", "calc_charging": -2.286, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5072416": {"d_h_conf": 0.0519974926089154, "d_expt": 0.6, "iupac": "2-methoxyaniline", "calc_s (cal/mol.K)": -45.62137702955054, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.015, "calc_vdw": 1.219, "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "PubChemID": 7000, "smiles": "COc1ccccc1N", "d_calc_s (cal/mol.K)": 2.359114249643879, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.373013561360494, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methoxyaniline", "h_conf": 0.4753434130883319, "expt_h": "Not available", "expt": -6.12, "d_calc_h": 0.7027298451475218, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.771, "h_solv": -20.85053847596465, "d_h_solv": 0.7046310671351717, "d_expt_h": "Not available", "calc_charging": -7.99, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1976156": {"d_h_conf": 0.0752678096717267, "d_expt": 0.6, "iupac": "nonanal", "calc_s (cal/mol.K)": -43.23466152000658, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.01, "calc_vdw": 2.68, "groups": ["aldehyde"], "PubChemID": 31289, "smiles": "CCCCCCCCC=O", "d_calc_s (cal/mol.K)": 2.367301622896553, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.226414332189961, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nonanal", "h_conf": 0.15709026233633963, "expt_h": "Not available", "expt": -2.07, "d_calc_h": 0.7049915871048662, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.336, "h_solv": -15.393118858825432, "d_h_solv": 0.7080494272208022, "d_expt_h": "Not available", "calc_charging": -5.016, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4687447": {"d_h_conf": 0.07062600416431826, "d_expt": 0.6, "iupac": "2-propoxyethanol", "calc_s (cal/mol.K)": -44.86525345197654, "d_vdw": 0.015, "d_calc": 0.025, "d_charging": 0.02, "calc_vdw": 1.889, "groups": ["primary alcohol", "dialkyl ether"], "PubChemID": 17756, "smiles": "CCCOCCO", "d_calc_s (cal/mol.K)": 2.3519939470644213, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.316575316706803, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-propoxyethanol", "h_conf": 3.061485636892151, "expt_h": "Not available", "expt": -6.4, "d_calc_h": 0.7008012189212297, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.94, "h_solv": -20.379153900020395, "d_h_solv": 0.7042351986784154, "d_expt_h": "Not available", "calc_charging": -5.83, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7463799": {"d_h_conf": 0.06424700824494026, "d_expt": 0.6, "iupac": "3-phenylpropan-1-ol", "calc_s (cal/mol.K)": -47.310848022760474, "d_vdw": 0.029, "d_calc": 0.037, "d_charging": 0.023, "calc_vdw": 1.718, "groups": ["primary alcohol", "aromatic"], "PubChemID": 31234, "smiles": "c1ccc(cc1)CCCO", "d_calc_s (cal/mol.K)": 2.3598971117444503, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.876729337986035, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-phenylpropan-1-ol", "h_conf": 0.7823764184141878, "expt_h": "Not available", "expt": -6.92, "d_calc_h": 0.7026298010731814, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.771, "h_solv": -20.64687944259473, "d_h_solv": 0.7043989197044868, "d_expt_h": "Not available", "calc_charging": -7.489, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_852937": {"d_h_conf": 0.04420912302021882, "d_expt": 0.6, "iupac": "4-fluorophenol", "calc_s (cal/mol.K)": -35.81443997343471, "d_vdw": 0.023, "d_calc": 0.027, "d_charging": 0.014, "calc_vdw": 1.55, "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "aromatic"], "PubChemID": 9732, "smiles": "c1cc(ccc1O)F", "d_calc_s (cal/mol.K)": 2.330868198963986, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.63307527807956, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-fluorophenol", "h_conf": 0.045622173224089735, "expt_h": "Not available", "expt": -6.19, "d_calc_h": 0.6944236560354962, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.955, "h_solv": -15.6927369523036, "d_h_solv": 0.6957177649133629, "d_expt_h": "Not available", "calc_charging": -6.505, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8899867": {"d_h_conf": 0.04672795858298402, "d_expt": 0.6, "iupac": "cyclopentanol", "calc_s (cal/mol.K)": -41.80377614946743, "d_vdw": 0.022, "d_calc": 0.026, "d_charging": 0.013, "calc_vdw": 1.078, "groups": ["secondary alcohol"], "PubChemID": 7298, "smiles": "C1CCC(C1)O", "d_calc_s (cal/mol.K)": 2.342274295876546, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.753795858963713, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclopentanol", "h_conf": 0.09230512521810515, "expt_h": "Not available", "expt": -5.49, "d_calc_h": 0.6978649148469434, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.29, "h_solv": -16.84447614332899, "d_h_solv": 0.6994386912039728, "d_expt_h": "Not available", "calc_charging": -5.368, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_525934": {"d_h_conf": 0.022965843611017903, "d_expt": 0.2, "iupac": "methanethiol", "calc_s (cal/mol.K)": -24.87848514998189, "d_vdw": 0.015, "d_calc": 0.016, "d_charging": 0.005, "calc_vdw": 1.962, "groups": ["thiol (sulfanyl)", "alkylthiol"], "PubChemID": 878, "smiles": "CS", "d_calc_s (cal/mol.K)": 2.382330274954765, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.6905203474671, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " methanethiol", "h_conf": -0.005101912366897538, "expt_h": "Not available", "expt": -1.2, "d_calc_h": 0.7101115409772035, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.273, "h_solv": -7.684397292399829, "d_h_solv": 0.7105942857690958, "d_expt_h": "Not available", "calc_charging": -2.235, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_6430250": {"d_h_conf": 0.055534352872916616, "d_expt": 0.6, "iupac": "propylbenzene", "calc_s (cal/mol.K)": -37.8513287937773, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.009, "calc_vdw": 2.316, "groups": ["aromatic"], "PubChemID": 7668, "smiles": "CCCc1ccccc1", "d_calc_s (cal/mol.K)": 2.352996381664879, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.7963736798647, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propylbenzene", "h_conf": 0.20510614396044463, "expt_h": "Not available", "expt": -0.53, "d_calc_h": 0.7009041370890057, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.511, "h_solv": -11.992176464050226, "d_h_solv": 0.702924052994792, "d_expt_h": "Not available", "calc_charging": -2.827, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9821936": {"d_h_conf": 0.06437010258521164, "d_expt": 1.0, "iupac": "1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -58.44719936385203, "d_vdw": 0.045, "d_calc": 0.045, "d_charging": 0.003, "calc_vdw": -0.555, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 18636, "smiles": "c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "d_calc_s (cal/mol.K)": 2.3651963112059673, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.57303249033248, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octachlorodibenzo-p-dioxin", "h_conf": 0.22927137610064668, "expt_h": "Not available", "expt": -4.53, "d_calc_h": 0.7037460185705989, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.147, "h_solv": -18.805469600994215, "d_h_solv": 0.706560480452304, "d_expt_h": "Not available", "calc_charging": -0.592, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_929676": {"d_h_conf": 0.059705654809140224, "d_expt": 0.6, "iupac": "1-bromohexane", "calc_s (cal/mol.K)": -38.57014305529262, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.003, "calc_vdw": 2.146, "groups": ["alkyl bromide"], "PubChemID": 8101, "smiles": "CCCCCCBr", "d_calc_s (cal/mol.K)": 2.3584540902618514, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.423688151935494, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromohexane", "h_conf": 0.12940893911850856, "expt_h": "Not available", "expt": 0.18, "d_calc_h": 0.7026153928696569, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.076, "h_solv": -10.550517801737469, "d_h_solv": 0.704376672606406, "d_expt_h": "Not available", "calc_charging": -1.07, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5857": {"d_h_conf": 0.05348553310945259, "d_expt": 0.6, "iupac": "quinoline", "calc_s (cal/mol.K)": -40.50185168911113, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 0.685, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7047, "smiles": "c1ccc2c(c1)cccn2", "d_calc_s (cal/mol.K)": 2.368428426908076, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.064627081108483, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " quinoline", "h_conf": 0.26237199180824144, "expt_h": "Not available", "expt": -5.72, "d_calc_h": 0.7055511990575367, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.989, "h_solv": -17.308336542473373, "d_h_solv": 0.7070114301218399, "d_expt_h": "Not available", "calc_charging": -5.674, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3083321": {"d_h_conf": 0.05421585608095635, "d_expt": 0.2, "iupac": "dimethoxymethane", "calc_s (cal/mol.K)": -33.79536778856228, "d_vdw": 0.02, "d_calc": 0.038, "d_charging": 0.032, "calc_vdw": 1.543, "groups": ["acetal"], "PubChemID": 8020, "smiles": "COCOC", "d_calc_s (cal/mol.K)": 2.369499042584389, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.297088906159843, "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"], "nickname": " dimethoxymethane", "h_conf": 1.823599429599655, "expt_h": "Not available", "expt": -2.93, "d_calc_h": 0.7054434111435056, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.221, "h_solv": -15.12284107089491, "d_h_solv": 0.7072685585129068, "d_expt_h": "Not available", "calc_charging": -4.764, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_5747981": {"d_h_conf": 0.08477282990242442, "d_expt": 0.6, "iupac": "1,1,1,2-tetramethoxyethane", "calc_s (cal/mol.K)": -47.455158535314695, "d_vdw": 0.029, "d_calc": 0.039, "d_charging": 0.026, "calc_vdw": 1.735, "groups": ["dialkyl ether", "orthocarboxylic acid derivative", "orthoester"], "PubChemID": 141897, "smiles": "COCC(OC)(OC)OC", "d_calc_s (cal/mol.K)": 2.3659770825013426, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.584755517304075, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,1,2-tetramethoxyethane", "h_conf": 1.560118383495958, "expt_h": "Not available", "expt": -5.73, "d_calc_h": 0.7043371549124997, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.436, "h_solv": -21.1516496002177, "d_h_solv": 0.7092097313073936, "d_expt_h": "Not available", "calc_charging": -7.171, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7912193": {"d_h_conf": 0.07029034622615853, "d_expt": 0.27, "iupac": "butyl paraben", "calc_s (cal/mol.K)": -51.377857125962976, "d_vdw": 0.035, "d_calc": 0.039, "d_charging": 0.017, "calc_vdw": 1.425, "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "PubChemID": 7184, "smiles": "CCCCOC(=O)c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.362558895299298, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.08930810210586, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butyl paraben", "h_conf": 0.5826982563171618, "expt_h": "Not available", "expt": -8.72, "d_calc_h": 0.7033164590147531, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.771, "h_solv": -24.666408552984382, "d_h_solv": 0.7065941659009985, "d_expt_h": "Not available", "calc_charging": -10.196, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3982371": {"d_h_conf": 0.03714646064917997, "d_expt": 0.6, "iupac": "methyl acetate", "calc_s (cal/mol.K)": -32.8024918522452, "d_vdw": 0.019, "d_calc": 0.022, "d_charging": 0.01, "calc_vdw": 1.534, "groups": ["carboxylic acid ester"], "PubChemID": 6584, "smiles": "CC(=O)OC", "d_calc_s (cal/mol.K)": 2.3414806951461298, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.610062945746904, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl acetate", "h_conf": 0.10645391129456842, "expt_h": "Not available", "expt": -3.13, "d_calc_h": 0.69776573413521, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.83, "h_solv": -13.721976526072934, "d_h_solv": 0.6988466416747168, "d_expt_h": "Not available", "calc_charging": -5.364, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6896128": {"d_h_conf": 0.06345651536607452, "d_expt": 0.6, "iupac": "3-methylheptane", "calc_s (cal/mol.K)": -36.664271269916185, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.001, "calc_vdw": 3.019, "groups": [""], "PubChemID": 11519, "smiles": "CCCC[C@@H](C)CC", "d_calc_s (cal/mol.K)": 2.357101453567318, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.90145247912551, "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"], "nickname": " 3-methylheptane", "h_conf": 0.1963227514818734, "expt_h": "Not available", "expt": 2.97, "d_calc_h": 0.702129182926195, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 3.03, "h_solv": -8.090700728524784, "d_h_solv": 0.7045698474844524, "d_expt_h": "Not available", "calc_charging": 0.011, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6739648": {"d_h_conf": 0.04370606183065223, "d_expt": 0.6, "iupac": "1,4-dioxane", "calc_s (cal/mol.K)": -34.835892427844676, "d_vdw": 0.021, "d_calc": 0.024, "d_charging": 0.01, "calc_vdw": 0.45, "groups": ["dialkyl ether", "heterocyclic"], "PubChemID": 31275, "smiles": "C1COCCO1", "d_calc_s (cal/mol.K)": 2.365061205352513, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.65532132736189, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dioxane", "h_conf": 0.04922744257869513, "expt_h": "Not available", "expt": -5.06, "d_calc_h": 0.7047344522289841, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.269, "h_solv": -14.695904020628525, "d_h_solv": 0.7061379016931673, "d_expt_h": "Not available", "calc_charging": -4.719, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5494918": {"d_h_conf": 0.03626442764211679, "d_expt": 0.6, "iupac": "1,1,2,3,3,3-hexafluoroprop-1-ene", "calc_s (cal/mol.K)": -29.405904151829894, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.003, "calc_vdw": 3.43, "groups": ["halogen derivative"], "PubChemID": 83439, "smiles": "C(=C(F)F)(C(F)(F)F)F", "d_calc_s (cal/mol.K)": 2.3894526049667486, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.462370322868082, "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."], "nickname": " 1,1,2,3,3,3-hexafluoroprop-1-ene", "h_conf": 0.09012534776227507, "expt_h": "Not available", "expt": 2.93, "d_calc_h": 0.7120439251679062, "expt_reference": "10.1021/cr60306a003", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.305, "h_solv": -6.558627734927592, "d_h_solv": 0.7130417715358649, "d_expt_h": "Not available", "calc_charging": -1.125, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7039935": {"d_h_conf": 0.05714793524384156, "d_expt": 0.6, "iupac": "naphthalen-1-ol", "calc_s (cal/mol.K)": -42.63203247330822, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.015, "calc_vdw": 0.787, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 7005, "smiles": "c1ccc2c(c1)cccc2O", "d_calc_s (cal/mol.K)": 2.3870633664005148, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.847740481916844, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " naphthalen-1-ol", "h_conf": 0.37572587290577536, "expt_h": "Not available", "expt": -7.67, "d_calc_h": 0.7109831774640651, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.137, "h_solv": -20.23001757429397, "d_h_solv": 0.713121667758985, "d_expt_h": "Not available", "calc_charging": -7.924, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6248915": {"d_h_conf": 0.07793165875138777, "d_expt": 0.6, "iupac": "octan-1-amine", "calc_s (cal/mol.K)": -47.3450236540585, "d_vdw": 0.031, "d_calc": 0.034, "d_charging": 0.014, "calc_vdw": 2.483, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8143, "smiles": "CCCCCCCCN", "d_calc_s (cal/mol.K)": 2.3892903385053508, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.70491880245754, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octan-1-amine", "h_conf": 0.5287058642406017, "expt_h": "Not available", "expt": -3.65, "d_calc_h": 0.7115550721960477, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.589, "h_solv": -17.238317641073603, "d_h_solv": 0.7149389211605934, "d_expt_h": "Not available", "calc_charging": -5.071, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5200358": {"d_h_conf": 0.09109807896057291, "d_expt": 0.1, "iupac": "aldicarb", "calc_s (cal/mol.K)": -52.71118548165557, "d_vdw": 0.033, "d_calc": 0.047, "d_charging": 0.034, "calc_vdw": 1.234, "groups": ["thioether", "carbamic acid"], "PubChemID": 9570071, "smiles": "CC(C)(/C=N\\OC(=O)NC)SC", "d_calc_s (cal/mol.K)": 2.3876996191610407, "expt_s (cal/K.mol)": "Not available", "calc_h": -25.394839951355607, "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"], "nickname": " aldicarb", "h_conf": 0.6230561422465516, "expt_h": "Not available", "expt": -9.84, "d_calc_h": 0.7103394491049586, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.679, "h_solv": -26.02195273225412, "d_h_solv": 0.7156748059569995, "d_expt_h": "Not available", "calc_charging": -10.913, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_4630641": {"d_h_conf": 0.04945644803607313, "d_expt": 0.6, "iupac": "1,2-dimethoxyethane", "calc_s (cal/mol.K)": -39.11623298743312, "d_vdw": 0.023, "d_calc": 0.031, "d_charging": 0.02, "calc_vdw": 1.743, "groups": ["dialkyl ether"], "PubChemID": 8071, "smiles": "COCCOC", "d_calc_s (cal/mol.K)": 2.33621367984116, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.765504865203184, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dimethoxyethane", "h_conf": 0.43893284759494794, "expt_h": "Not available", "expt": -4.84, "d_calc_h": 0.6958519304529692, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.103, "h_solv": -15.210355795081119, "d_h_solv": 0.6975014488722938, "d_expt_h": "Not available", "calc_charging": -4.845, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9740891": {"d_h_conf": 0.04444142513941915, "d_expt": 1.93, "iupac": "dichlobenil", "calc_s (cal/mol.K)": -38.90621644273494, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.007, "calc_vdw": 0.577, "groups": ["aryl chloride", "carbonitrile", "aromatic"], "PubChemID": 3031, "smiles": "c1cc(c(c(c1)Cl)C#N)Cl", "d_calc_s (cal/mol.K)": 2.3786817866493157, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.919888432401422, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dichlobenil", "h_conf": 0.09999353653195597, "expt_h": "Not available", "expt": -4.71, "d_calc_h": 0.7086108083534822, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.32, "h_solv": -15.018142154838642, "d_h_solv": 0.7100067548265806, "d_expt_h": "Not available", "calc_charging": -3.897, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_2789243": {"d_h_conf": 0.04015146396132553, "d_expt": 0.6, "iupac": "3-chloropyridine", "calc_s (cal/mol.K)": -35.66517991560761, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.009, "calc_vdw": 1.036, "groups": ["aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 12287, "smiles": "c1cc(cnc1)Cl", "d_calc_s (cal/mol.K)": 2.356218144479673, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.400573391838407, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-chloropyridine", "h_conf": 0.10305520237008561, "expt_h": "Not available", "expt": -4.01, "d_calc_h": 0.7020614630697328, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.767, "h_solv": -13.516328045748558, "d_h_solv": 0.7032641851920461, "d_expt_h": "Not available", "calc_charging": -3.802, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2792521": {"d_h_conf": 0.048912588887090415, "d_expt": 0.6, "iupac": "(2E)-hex-2-enal", "calc_s (cal/mol.K)": -38.81834326174319, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 2.349, "groups": ["aldehyde", "alkene"], "PubChemID": 5281168, "smiles": "CCC/C=C/C=O", "d_calc_s (cal/mol.K)": 2.3586710203071473, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.696689043488732, "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."], "nickname": " (2E)-hex-2-enal", "h_conf": 0.11045472716523351, "expt_h": "Not available", "expt": -3.68, "d_calc_h": 0.7027192566784324, "expt_reference": "10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.123, "h_solv": -14.808093570590913, "d_h_solv": 0.7044062008282518, "d_expt_h": "Not available", "calc_charging": -5.472, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4043987": {"d_h_conf": 0.061272602475433494, "d_expt": 0.6, "iupac": "2-methylhexane", "calc_s (cal/mol.K)": -34.85621432076405, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 2.882, "groups": [""], "PubChemID": 11582, "smiles": "CCCCC(C)C", "d_calc_s (cal/mol.K)": 2.3736223208516667, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.4983802997358, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylhexane", "h_conf": 0.10744821963182014, "expt_h": "Not available", "expt": 2.93, "d_calc_h": 0.7071413674714577, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.894, "h_solv": -7.609737483887929, "d_h_solv": 0.709359659763177, "d_expt_h": "Not available", "calc_charging": 0.012, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7690440": {"d_h_conf": 0.034954433656624394, "d_expt": 0.6, "iupac": "methyldisulfanylmethane", "calc_s (cal/mol.K)": -30.91285123298448, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.005, "calc_vdw": 2.039, "groups": ["disulfide"], "PubChemID": 12232, "smiles": "CSSC", "d_calc_s (cal/mol.K)": 2.373698563509558, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.309666595114322, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyldisulfanylmethane", "h_conf": -0.002748630054801187, "expt_h": "Not available", "expt": -1.83, "d_calc_h": 0.7073762000647726, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.093, "h_solv": -9.29814143243134, "d_h_solv": 0.7081652563605123, "d_expt_h": "Not available", "calc_charging": -2.133, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9281946": {"d_h_conf": 0.07644592733170602, "d_expt": 0.1, "iupac": "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane", "calc_s (cal/mol.K)": -58.789097054094206, "d_vdw": 0.041, "d_calc": 0.045, "d_charging": 0.017, "calc_vdw": 0.913, "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "PubChemID": 991, "smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3667712101121388, "expt_s (cal/K.mol)": "Not available", "calc_h": -26.738969286678184, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization."], "nickname": " parathion", "h_conf": 1.5865114307769297, "expt_h": "Not available", "expt": -6.74, "d_calc_h": 0.7042165330145872, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.211, "h_solv": -28.33021565655397, "d_h_solv": 0.7080838725374137, "d_expt_h": "Not available", "calc_charging": -10.124, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_4252724": {"d_h_conf": 0.06069618033409519, "d_expt": 0.6, "iupac": "isobutylbenzene", "calc_s (cal/mol.K)": -42.8105236328451, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.009, "calc_vdw": 2.494, "groups": ["aromatic"], "PubChemID": 10870, "smiles": "CC(C)Cc1ccccc1", "d_calc_s (cal/mol.K)": 2.3471492453990432, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.020957621132766, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isobutylbenzene", "h_conf": 0.2714118856012626, "expt_h": "Not available", "expt": 0.16, "d_calc_h": 0.699070529710342, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.257, "h_solv": -13.30229073066374, "d_h_solv": 0.7016017728474103, "d_expt_h": "Not available", "calc_charging": -2.751, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2023925": {"d_h_conf": 0.05459602854092511, "d_expt": 0.6, "iupac": "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane", "calc_s (cal/mol.K)": -32.60630931203717, "d_vdw": 0.026, "d_calc": 0.031, "d_charging": 0.017, "calc_vdw": 2.689, "groups": ["alkyl chloride", "orthocarboxylic acid derivative"], "PubChemID": 11095291, "smiles": "[C@@H](C(F)(F)F)(OC(F)F)Cl", "d_calc_s (cal/mol.K)": 2.336053141267117, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.87757112138388, "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"], "nickname": " isoflurane", "h_conf": 0.7459062307166893, "expt_h": "Not available", "expt": 0.1, "d_calc_h": 0.6958040183995465, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.156, "h_solv": -11.633913475950475, "d_h_solv": 0.6971140559076097, "d_expt_h": "Not available", "calc_charging": -3.845, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2354112": {"d_h_conf": 0.05597970192137588, "d_expt": 0.6, "iupac": "3-ethylphenol", "calc_s (cal/mol.K)": -42.41166241424498, "d_vdw": 0.027, "d_calc": 0.033, "d_charging": 0.019, "calc_vdw": 1.704, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 12101, "smiles": "CCc1cccc(c1)O", "d_calc_s (cal/mol.K)": 2.3901496769013653, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.91703714880714, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-ethylphenol", "h_conf": 0.4795060850173753, "expt_h": "Not available", "expt": -6.25, "d_calc_h": 0.7118586376168063, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.272, "h_solv": -18.400861001556038, "d_h_solv": 0.7139565903781907, "d_expt_h": "Not available", "calc_charging": -6.976, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5692472": {"d_h_conf": 0.03571920717892077, "d_expt": 0.6, "iupac": "N-methylmethanamine", "calc_s (cal/mol.K)": -33.1136212613609, "d_vdw": 0.016, "d_calc": 0.02, "d_charging": 0.011, "calc_vdw": 1.682, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "PubChemID": 674, "smiles": "CNC", "d_calc_s (cal/mol.K)": 2.322231228037463, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.86382617907475, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-methylmethanamine", "h_conf": 0.18474928277827657, "expt_h": "Not available", "expt": -4.29, "d_calc_h": 0.6920843188177741, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.991, "h_solv": -13.05285583712834, "d_h_solv": 0.6930810133032034, "d_expt_h": "Not available", "calc_charging": -4.673, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6198745": {"d_h_conf": 0.11579375927522063, "d_expt": 0.2, "iupac": "2,3-diacetoxypropyl acetate", "calc_s (cal/mol.K)": -56.320477453190506, "d_vdw": 0.036, "d_calc": 0.057, "d_charging": 0.044, "calc_vdw": 1.603, "groups": ["carboxylic acid ester"], "PubChemID": 5541, "smiles": "CC(=O)OCC(COC(=O)C)OC(=O)C", "d_calc_s (cal/mol.K)": 2.3550144740316608, "expt_s (cal/K.mol)": "Not available", "calc_h": -29.124950352668748, "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 glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "nickname": " 2,3-diacetoxypropyl acetate", "h_conf": 1.0297661100329047, "expt_h": "Not available", "expt": -8.84, "d_calc_h": 0.6998301248466249, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": -12.333, "h_solv": -30.162599332994787, "d_h_solv": 0.7076299717349314, "d_expt_h": "Not available", "calc_charging": -13.937, "calc_reference": "10.1021/jm070549+", "expt_h_reference": "Not available"}, "mobley_6115639": {"d_h_conf": 0.05787975707420182, "d_expt": 0.1, "iupac": "trimethyl phosphate", "calc_s (cal/mol.K)": -46.14035067315911, "d_vdw": 0.026, "d_calc": 0.031, "d_charging": 0.017, "calc_vdw": 0.904, "groups": ["phosphoric acid ester"], "PubChemID": 10541, "smiles": "COP(=O)(OC)OC", "d_calc_s (cal/mol.K)": 2.352765126420113, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.39874555320239, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " trimethyl phosphate", "h_conf": 1.2886547936404413, "expt_h": "Not available", "expt": -8.7, "d_calc_h": 0.7007916043439159, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.642, "h_solv": -25.694263924169082, "d_h_solv": 0.7031052231232017, "d_expt_h": "Not available", "calc_charging": -11.546, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3639400": {"d_h_conf": 0.046369099499327306, "d_expt": 0.6, "iupac": "1-chlorobutane", "calc_s (cal/mol.K)": -34.171003306973425, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 2.216, "groups": ["alkyl chloride"], "PubChemID": 8005, "smiles": "CCCCCl", "d_calc_s (cal/mol.K)": 2.3704931659080923, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.195084635974126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chlorobutane", "h_conf": 0.04708218355385504, "expt_h": "Not available", "expt": -0.16, "d_calc_h": 0.7063881965987204, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.993, "h_solv": -9.243087828280073, "d_h_solv": 0.7077273582963867, "d_expt_h": "Not available", "calc_charging": -1.223, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1760914": {"d_h_conf": 0.04680161201524521, "d_expt": 0.6, "iupac": "1-chloro-2-methyl-benzene", "calc_s (cal/mol.K)": -36.424881688081804, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.007, "calc_vdw": 1.759, "groups": ["aryl chloride", "aromatic"], "PubChemID": 7238, "smiles": "Cc1ccccc1Cl", "d_calc_s (cal/mol.K)": 2.388976921190504, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.33307847530159, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-chloro-2-methyl-benzene", "h_conf": 0.16374328862971319, "expt_h": "Not available", "expt": -1.14, "d_calc_h": 0.7117615434376333, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.473, "h_solv": -11.492460859431079, "d_h_solv": 0.7132957548938423, "d_expt_h": "Not available", "calc_charging": -2.232, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1017962": {"d_h_conf": 0.06497150499897696, "d_expt": 0.6, "iupac": "methyl hexanoate", "calc_s (cal/mol.K)": -43.25247812933302, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 2.074, "groups": ["carboxylic acid ester"], "PubChemID": 7824, "smiles": "CCCCCC(=O)OC", "d_calc_s (cal/mol.K)": 2.3864271709056, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.194726354260638, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl hexanoate", "h_conf": 0.1496477407858874, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.7108376190007726, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.299, "h_solv": -16.34799453105145, "d_h_solv": 0.7134956416814294, "d_expt_h": "Not available", "calc_charging": -5.372, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2725215": {"d_h_conf": 0.08603816512208112, "d_expt": 1.93, "iupac": "nitralin", "calc_s (cal/mol.K)": -68.73531438673476, "d_vdw": 0.047, "d_calc": 0.05, "d_charging": 0.015, "calc_vdw": -0.338, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "nitro", "sulfone", "aromatic"], "PubChemID": 20848, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3476469545969163, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.739433984404968, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nitralin", "h_conf": 0.9623155597644831, "expt_h": "Not available", "expt": -7.98, "d_calc_h": 0.6981628160574224, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -11.246, "h_solv": -32.69455088648682, "d_h_solv": 0.7028969710051536, "d_expt_h": "Not available", "calc_charging": -10.908, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3802803": {"d_h_conf": 0.060366930881016974, "d_expt": 0.1, "iupac": "hexyl nitrate", "calc_s (cal/mol.K)": -43.39181697674754, "d_vdw": 0.019, "d_calc": 0.019, "d_charging": 0.004, "calc_vdw": 1.018, "groups": ["nitrate"], "PubChemID": 30209, "smiles": "CCCCCCO[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.37083054212335, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.53327023161728, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexyl nitrate", "h_conf": 0.6746017663556911, "expt_h": "Not available", "expt": -1.66, "d_calc_h": 0.706607726456511, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.596, "h_solv": -14.621337046706618, "d_h_solv": 0.7088533436905806, "d_expt_h": "Not available", "calc_charging": -2.614, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_8827942": {"d_h_conf": 0.060659496058128995, "d_expt": 0.1, "iupac": "1,2,4-trichlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -46.41244093487439, "d_vdw": 0.037, "d_calc": 0.038, "d_charging": 0.007, "calc_vdw": -0.024, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 38253, "smiles": "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3828107422228952, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.9978692647328, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,4-trichlorodibenzo-p-dioxin", "h_conf": 0.2453862961123065, "expt_h": "Not available", "expt": -4.05, "d_calc_h": 0.7094180161315082, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.16, "h_solv": -17.24497579625539, "d_h_solv": 0.7119030078238326, "d_expt_h": "Not available", "calc_charging": -3.135, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_349850": {"d_h_conf": 0.05839193941375862, "d_expt": 0.6, "iupac": "1-(p-tolyl)ethanone", "calc_s (cal/mol.K)": -44.76574240377567, "d_vdw": 0.028, "d_calc": 0.031, "d_charging": 0.012, "calc_vdw": 1.776, "groups": ["ketone", "aromatic"], "PubChemID": 8500, "smiles": "Cc1ccc(cc1)C(=O)C", "d_calc_s (cal/mol.K)": 2.373220247306525, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.256906097685714, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-(p-tolyl)ethanone", "h_conf": 0.23468997504748706, "expt_h": "Not available", "expt": -4.7, "d_calc_h": 0.7068962111916598, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.91, "h_solv": -18.50359305691596, "d_h_solv": 0.7093308124659424, "d_expt_h": "Not available", "calc_charging": -6.686, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3762186": {"d_h_conf": 0.021035375254794198, "d_expt": 0.6, "iupac": "dichloromethane", "calc_s (cal/mol.K)": -30.444345890777598, "d_vdw": 0.018, "d_calc": 0.018, "d_charging": 0.004, "calc_vdw": 1.621, "groups": ["alkyl chloride"], "PubChemID": 6344, "smiles": "C(Cl)Cl", "d_calc_s (cal/mol.K)": 2.382817367228579, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.03898172733534, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dichloromethane", "h_conf": -0.013703173089645833, "expt_h": "Not available", "expt": -1.31, "d_calc_h": 0.7102089327676407, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.038, "h_solv": -9.0194730635434, "d_h_solv": 0.7106349104481886, "d_expt_h": "Not available", "calc_charging": -1.583, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1178614": {"d_h_conf": 0.08397502254910112, "d_expt": 0.6, "iupac": "2-chlorophenol", "calc_s (cal/mol.K)": -33.27226061565923, "d_vdw": 0.025, "d_calc": 0.039, "d_charging": 0.03, "calc_vdw": 1.143, "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "PubChemID": 7245, "smiles": "c1ccc(c(c1)O)Cl", "d_calc_s (cal/mol.K)": 2.3583859879666464, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.2371245025588, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chlorophenol", "h_conf": 2.3453724164634235, "expt_h": "Not available", "expt": -4.55, "d_calc_h": 0.7020703919646991, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.317, "h_solv": -15.588698322387765, "d_h_solv": 0.7070785294554939, "d_expt_h": "Not available", "calc_charging": -4.46, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1160109": {"d_h_conf": 0.31644738637489767, "d_expt": 0.21, "iupac": "(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone", "calc_s (cal/mol.K)": -43.76815929566308, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.011, "calc_vdw": 1.975, "groups": ["ketone", "alkene"], "PubChemID": 22227, "smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C", "d_calc_s (cal/mol.K)": 2.5796802154980973, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.393476694001947, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " (E)-dihydrocarvone", "h_conf": -0.14721561970245883, "expt_h": "Not available", "expt": -3.75, "d_calc_h": 0.7683797919304187, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.344, "h_solv": -16.246315058077112, "d_h_solv": 0.7062376308616761, "d_expt_h": "Not available", "calc_charging": -5.319, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3323117": {"d_h_conf": 0.04667517761994979, "d_expt": 0.31, "iupac": "sulfolane", "calc_s (cal/mol.K)": -38.27155542108542, "d_vdw": 0.024, "d_calc": 0.028, "d_charging": 0.014, "calc_vdw": -0.131, "groups": ["cation", "heterocyclic"], "PubChemID": 31347, "smiles": "C1CC[S+2](C1)([O-])[O-]", "d_calc_s (cal/mol.K)": 2.3324869564409374, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.034664248796616, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " sulfolane", "h_conf": 0.41357777482667984, "expt_h": "Not available", "expt": -8.61, "d_calc_h": 0.6948670782073139, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.624, "h_solv": -21.451342783819438, "d_h_solv": 0.6964433175132413, "d_expt_h": "Not available", "calc_charging": -9.493, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_5561855": {"d_h_conf": 0.060742243582704906, "d_expt": 0.1, "iupac": "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene", "calc_s (cal/mol.K)": -42.247369792204424, "d_vdw": 0.04, "d_calc": 0.04, "d_charging": 0.006, "calc_vdw": 1.943, "groups": ["aryl chloride", "aromatic"], "PubChemID": 91662, "smiles": "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.353208262671264, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.073053303545748, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2',4,6,6'-pentachlorobiphenyl", "h_conf": 0.2901047668310807, "expt_h": "Not available", "expt": -1.96, "d_calc_h": 0.7004678793082855, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.477, "h_solv": -13.367701875221224, "d_h_solv": 0.7030145283571911, "d_expt_h": "Not available", "calc_charging": -2.42, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_8746821": {"d_h_conf": 0.04874261838096321, "d_expt": 0.6, "iupac": "2,3-dimethylpyridine", "calc_s (cal/mol.K)": -39.22020475181765, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.011, "calc_vdw": 1.553, "groups": ["aromatic", "heterocyclic"], "PubChemID": 11420, "smiles": "Cc1cccnc1C", "d_calc_s (cal/mol.K)": 2.3485512367027956, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.060504046754431, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dimethylpyridine", "h_conf": 0.23491645557208712, "expt_h": "Not available", "expt": -4.82, "d_calc_h": 0.6996605036408412, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.367, "h_solv": -15.29709941781549, "d_h_solv": 0.7013622170255284, "d_expt_h": "Not available", "calc_charging": -4.92, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7298388": {"d_h_conf": 0.05105760287860364, "d_expt": 0.6, "iupac": "1-methyl-3-nitro-benzene", "calc_s (cal/mol.K)": -39.60271174657278, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.008, "calc_vdw": 0.407, "groups": ["nitro", "aromatic"], "PubChemID": 7422, "smiles": "Cc1cccc(c1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3638687382371124, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.085548507240674, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methyl-3-nitro-benzene", "h_conf": 0.27315679266387316, "expt_h": "Not available", "expt": -3.45, "d_calc_h": 0.7042310486211386, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.278, "h_solv": -15.355164262750359, "d_h_solv": 0.7060082336995307, "d_expt_h": "Not available", "calc_charging": -3.685, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9460824": {"d_h_conf": 0.0906094358027976, "d_expt": 0.1, "iupac": "diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane", "calc_s (cal/mol.K)": -52.36347874916751, "d_vdw": 0.039, "d_calc": 0.046, "d_charging": 0.025, "calc_vdw": 3.06, "groups": ["thiophosphoric acid ester"], "PubChemID": 4790, "smiles": "CCOP(=S)(OCC)SCSCC", "d_calc_s (cal/mol.K)": 2.3642084105288848, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.03917118906429, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization."], "nickname": " phorate", "h_conf": 1.5610908342431344, "expt_h": "Not available", "expt": -4.37, "d_calc_h": 0.7033861900792305, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.427, "h_solv": -23.60244725390469, "d_h_solv": 0.7059975979450572, "d_expt_h": "Not available", "calc_charging": -9.488, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_6232400": {"d_h_conf": 0.048465612749404474, "d_expt": 0.6, "iupac": "pyridine-3-carbaldehyde", "calc_s (cal/mol.K)": -40.434566199983166, "d_vdw": 0.023, "d_calc": 0.027, "d_charging": 0.013, "calc_vdw": 0.688, "groups": ["aldehyde", "aromatic", "heterocyclic"], "PubChemID": 10371, "smiles": "c1cc(cnc1)C=O", "d_calc_s (cal/mol.K)": 2.3601351939260353, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.48056591252498, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyridine-3-carbaldehyde", "h_conf": 0.28782634486716835, "expt_h": "Not available", "expt": -7.1, "d_calc_h": 0.7031561219504902, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.425, "h_solv": -19.78615246381129, "d_h_solv": 0.7046604691086824, "d_expt_h": "Not available", "calc_charging": -8.114, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1735893": {"d_h_conf": 0.9437343068111639, "d_expt": 0.6, "iupac": "hexanoic acid", "calc_s (cal/mol.K)": -42.62066660786226, "d_vdw": 0.026, "d_calc": 0.031, "d_charging": 0.016, "calc_vdw": 1.649, "groups": ["carboxylic acid"], "PubChemID": 8892, "smiles": "CCCCCC(=O)O", "d_calc_s (cal/mol.K)": 3.9314262224764764, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.585351749134134, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexanoic acid", "h_conf": 1.5978490480326064, "expt_h": "Not available", "expt": -6.21, "d_calc_h": 1.1717447277095538, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.878, "h_solv": -22.182214495958814, "d_h_solv": 0.7004163015592502, "d_expt_h": "Not available", "calc_charging": -9.527, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2078467": {"d_h_conf": 0.9566702566877302, "d_expt": 0.64, "iupac": "ibuprofen", "calc_s (cal/mol.K)": -41.718828071203156, "d_vdw": 0.037, "d_calc": 0.047, "d_charging": 0.03, "calc_vdw": 2.059, "groups": ["carboxylic acid", "aromatic"], "PubChemID": 3672, "smiles": "C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O", "d_calc_s (cal/mol.K)": 2.603228535891446, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.29546858942922, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ibuprofen", "h_conf": 1.5372344789315513, "expt_h": "Not available", "expt": -7.0, "d_calc_h": 0.774728236107279, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.857, "h_solv": -24.836474207677238, "d_h_solv": 1.1519525842475513, "d_expt_h": "Not available", "calc_charging": -12.916, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_8260524": {"d_h_conf": 0.028435345320246833, "d_expt": 0.6, "iupac": "prop-1-yne", "calc_s (cal/mol.K)": -25.90370124244959, "d_vdw": 0.016, "d_calc": 0.016, "d_charging": 0.003, "calc_vdw": 0.883, "groups": ["alkyne"], "PubChemID": 6335, "smiles": "CC#C", "d_calc_s (cal/mol.K)": 2.3779661662144718, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.658188525436344, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " prop-1-yne", "h_conf": 0.02732882627123444, "expt_h": "Not available", "expt": -0.48, "d_calc_h": 0.7088100511081453, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.065, "h_solv": -7.684666988232556, "d_h_solv": 0.7094947555553082, "d_expt_h": "Not available", "calc_charging": -0.818, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7869158": {"d_h_conf": 0.05202628321334676, "d_expt": 0.1, "iupac": "[(2S)-butan-2-yl] nitrate", "calc_s (cal/mol.K)": -39.81241584811267, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.007, "calc_vdw": 0.891, "groups": ["nitrate"], "PubChemID": 79123, "smiles": "CC[C@H](C)O[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3739446848451893, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.734071785114793, "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."], "nickname": " [(2S)-butan-2-yl] nitrate", "h_conf": 0.18953619304391156, "expt_h": "Not available", "expt": -1.82, "d_calc_h": 0.7073139048916898, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.864, "h_solv": -13.915953165535225, "d_h_solv": 0.7089125969680313, "d_expt_h": "Not available", "calc_charging": -2.755, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_5449201": {"d_h_conf": 0.05490881873847508, "d_expt": 0.2, "iupac": "n-pentane", "calc_s (cal/mol.K)": -33.24262186811054, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.0, "calc_vdw": 2.664, "groups": [""], "PubChemID": 8003, "smiles": "CCCCC", "d_calc_s (cal/mol.K)": 2.34869734655287, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.238287709977158, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " n-pentane", "h_conf": 0.1249173105783565, "expt_h": "Not available", "expt": 2.3, "d_calc_h": 0.6998862973231953, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.673, "h_solv": -7.371649048989225, "d_h_solv": 0.7015129368028762, "d_expt_h": "Not available", "calc_charging": 0.009, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_1903702": {"d_h_conf": 0.04954568129939337, "d_expt": 0.6, "iupac": "butan-2-ol", "calc_s (cal/mol.K)": -39.97802005730027, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.012, "calc_vdw": 1.955, "groups": ["secondary alcohol"], "PubChemID": 6568, "smiles": "CC[C@H](C)O", "d_calc_s (cal/mol.K)": 2.3511478391479, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.064446680084075, "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"], "nickname": " butan-2-ol", "h_conf": 0.14637048477471626, "expt_h": "Not available", "expt": -4.62, "d_calc_h": 0.7005487913222036, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.145, "h_solv": -15.221030067172132, "d_h_solv": 0.7018582215619766, "d_expt_h": "Not available", "calc_charging": -5.1, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2390199": {"d_h_conf": 0.05647239035427801, "d_expt": 0.6, "iupac": "heptan-4-one", "calc_s (cal/mol.K)": -40.84465678026138, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.011, "calc_vdw": 2.55, "groups": ["ketone"], "PubChemID": 31246, "smiles": "CCCC(=O)CCC", "d_calc_s (cal/mol.K)": 2.3945958632906543, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.88183441903493, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptan-4-one", "h_conf": 0.29389117389698727, "expt_h": "Not available", "expt": -2.92, "d_calc_h": 0.7133181808337404, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.704, "h_solv": -15.182349215485543, "d_h_solv": 0.7153181840123677, "d_expt_h": "Not available", "calc_charging": -5.254, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1034539": {"d_h_conf": 0.060058243846504385, "d_expt": 0.1, "iupac": "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene", "calc_s (cal/mol.K)": -44.894471596482305, "d_vdw": 0.041, "d_calc": 0.041, "d_charging": 0.005, "calc_vdw": 0.963, "groups": ["aryl chloride", "aromatic"], "PubChemID": 38019, "smiles": "c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3447593546080556, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.468286706491199, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,3',4,4',5-hexachlorobiphenyl", "h_conf": 0.1445606645734716, "expt_h": "Not available", "expt": -3.04, "d_calc_h": 0.6978866887282487, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.083, "h_solv": -14.610133652706116, "d_h_solv": 0.7003519007253002, "d_expt_h": "Not available", "calc_charging": -2.046, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_2929847": {"d_h_conf": 0.4103604968436316, "d_expt": 0.6, "iupac": "3-methylbutanoic acid", "calc_s (cal/mol.K)": -28.21307396964334, "d_vdw": 0.024, "d_calc": 0.03, "d_charging": 0.017, "calc_vdw": 1.469, "groups": ["carboxylic acid"], "PubChemID": 10430, "smiles": "CC(C)CC(=O)O", "d_calc_s (cal/mol.K)": 2.7380488444474738, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.25572800404916, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylbutanoic acid", "h_conf": 3.2486411159511217, "expt_h": "Not available", "expt": -6.09, "d_calc_h": 0.8157978420877018, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.844, "h_solv": -20.518905425005848, "d_h_solv": 0.7079829475878986, "d_expt_h": "Not available", "calc_charging": -10.314, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1838110": {"d_h_conf": 0.07900801938155992, "d_expt": 0.6, "iupac": "1,1,2-trichloro-1,2,2-trifluoro-ethane", "calc_s (cal/mol.K)": -34.44210382804957, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.001, "calc_vdw": 2.014, "groups": ["halogen derivative"], "PubChemID": 6428, "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", "d_calc_s (cal/mol.K)": 2.380168961421756, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.577913256332977, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,2-Trichlorotrifluoroethane", "h_conf": -0.00128661647791528, "expt_h": "Not available", "expt": 1.77, "d_calc_h": 0.7092068795829647, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.691, "h_solv": -8.584538804480776, "d_h_solv": 0.7069522662789838, "d_expt_h": "Not available", "calc_charging": -0.323, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3968739": {"d_h_conf": 0.053809632676581946, "d_expt": 0.6, "iupac": "methyl benzoate", "calc_s (cal/mol.K)": -37.91251634185489, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.012, "calc_vdw": 1.184, "groups": ["carboxylic acid ester", "aromatic"], "PubChemID": 7150, "smiles": "COC(=O)c1ccccc1", "d_calc_s (cal/mol.K)": 2.3911108102917726, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.224616747324035, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl benzoate", "h_conf": 0.38526830979178295, "expt_h": "Not available", "expt": -3.92, "d_calc_h": 0.7122781924012772, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.921, "h_solv": -16.610802276241227, "d_h_solv": 0.7142547893562956, "d_expt_h": "Not available", "calc_charging": -6.105, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3151666": {"d_h_conf": 0.0830832229325154, "d_expt": 0.6, "iupac": "decan-1-ol", "calc_s (cal/mol.K)": -47.27926361215172, "d_vdw": 0.034, "d_calc": 0.036, "d_charging": 0.012, "calc_vdw": 2.711, "groups": ["primary alcohol"], "PubChemID": 8174, "smiles": "CCCCCCCCCCO", "d_calc_s (cal/mol.K)": 2.3589653012622334, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.542312445963034, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " decan-1-ol", "h_conf": 0.3092858191889227, "expt_h": "Not available", "expt": -3.64, "d_calc_h": 0.7024035630465741, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.446, "h_solv": -16.847820977101744, "d_h_solv": 0.7061021432653545, "d_expt_h": "Not available", "calc_charging": -5.157, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4639255": {"d_h_conf": 0.04893476532167069, "d_expt": 0.6, "iupac": "ethylene glycol", "calc_s (cal/mol.K)": -35.93601632258912, "d_vdw": 0.017, "d_calc": 0.026, "d_charging": 0.02, "calc_vdw": 1.101, "groups": ["primary alcohol", "1,2-diol"], "PubChemID": 174, "smiles": "C(CO)O", "d_calc_s (cal/mol.K)": 2.332231120682854, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.980323266579944, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethylene glycol", "h_conf": 2.098478723868619, "expt_h": "Not available", "expt": -9.3, "d_calc_h": 0.6948684557642024, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.266, "h_solv": -20.071211863738696, "d_h_solv": 0.6966558784953134, "d_expt_h": "Not available", "calc_charging": -8.367, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7608462": {"d_h_conf": 0.04071761190924807, "d_expt": 0.6, "iupac": "chlorobenzene", "calc_s (cal/mol.K)": -32.918668389425854, "d_vdw": 0.023, "d_calc": 0.024, "d_charging": 0.006, "calc_vdw": 1.662, "groups": ["aryl chloride", "aromatic"], "PubChemID": 7964, "smiles": "c1ccc(cc1)Cl", "d_calc_s (cal/mol.K)": 2.356329683565198, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.289700980307316, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chlorobenzene", "h_conf": 0.14551065527089263, "expt_h": "Not available", "expt": -1.12, "d_calc_h": 0.7021296342331873, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.475, "h_solv": -10.43644314485475, "d_h_solv": 0.7033383668046429, "d_expt_h": "Not available", "calc_charging": -2.137, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6929123": {"d_h_conf": 0.04001124414646076, "d_expt": 0.6, "iupac": "methyl 2-chloroacetate", "calc_s (cal/mol.K)": -34.28567100210995, "d_vdw": 0.022, "d_calc": 0.024, "d_charging": 0.01, "calc_vdw": 1.301, "groups": ["alkyl chloride", "carboxylic acid ester"], "PubChemID": 7295, "smiles": "COC(=O)CCl", "d_calc_s (cal/mol.K)": 2.330051124826092, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.038272809279079, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 2-chloroacetate", "h_conf": 0.07805518334058005, "expt_h": "Not available", "expt": -4.0, "d_calc_h": 0.6942900544885866, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.816, "h_solv": -14.121598418737548, "d_h_solv": 0.6954789436918708, "d_expt_h": "Not available", "calc_charging": -5.117, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1881249": {"d_h_conf": 0.047131925343689256, "d_expt": 0.6, "iupac": "pentan-2-one", "calc_s (cal/mol.K)": -40.15115625711246, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.01, "calc_vdw": 2.249, "groups": ["ketone"], "PubChemID": 7895, "smiles": "CCCC(=O)C", "d_calc_s (cal/mol.K)": 2.3424487359804784, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.13706723805808, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentan-2-one", "h_conf": 0.10381086956728593, "expt_h": "Not available", "expt": -3.52, "d_calc_h": 0.6979169602443952, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.166, "h_solv": -15.24098631408731, "d_h_solv": 0.6994253791564022, "d_expt_h": "Not available", "calc_charging": -5.415, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5310099": {"d_h_conf": 0.05179809559468227, "d_expt": 0.6, "iupac": "hex-1-ene", "calc_s (cal/mol.K)": -34.16057465734643, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.002, "calc_vdw": 2.965, "groups": ["alkene"], "PubChemID": 11597, "smiles": "CCCCC=C", "d_calc_s (cal/mol.K)": 2.3718503336746988, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.556975334087838, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hex-1-ene", "h_conf": 0.1075317841644293, "expt_h": "Not available", "expt": 1.58, "d_calc_h": 0.7067251348332616, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.628, "h_solv": -7.668690351241133, "d_h_solv": 0.7084140185654281, "d_expt_h": "Not available", "calc_charging": -0.337, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2972345": {"d_h_conf": 0.06487672335523016, "d_expt": 0.1, "iupac": "9,10-dihydroanthracene", "calc_s (cal/mol.K)": -50.757059412496794, "d_vdw": 0.033, "d_calc": 0.036, "d_charging": 0.013, "calc_vdw": 1.167, "groups": ["aromatic"], "PubChemID": 11940, "smiles": "c1ccc2c(c1)Cc3ccccc3C2", "d_calc_s (cal/mol.K)": 2.401633025933709, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.43721726383592, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 9,10-dihydroanthracene", "h_conf": 0.20271436625994846, "expt_h": "Not available", "expt": -3.78, "d_calc_h": 0.7151413454186373, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.304, "h_solv": -19.644948178148823, "d_h_solv": 0.7179481191612428, "d_expt_h": "Not available", "calc_charging": -5.472, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_5690766": {"d_h_conf": 0.050084028143120976, "d_expt": 0.6, "iupac": "hexa-1,5-diene", "calc_s (cal/mol.K)": -31.882980270894873, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.003, "calc_vdw": 3.126, "groups": ["alkene"], "PubChemID": 11598, "smiles": "C=CCCC=C", "d_calc_s (cal/mol.K)": 2.3549075966318562, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.018910567767307, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexa-1,5-diene", "h_conf": 0.3011072645169286, "expt_h": "Not available", "expt": 1.01, "d_calc_h": 0.7017053912407408, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.487, "h_solv": -7.309555106375492, "d_h_solv": 0.7033434612513756, "d_expt_h": "Not available", "calc_charging": -0.639, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2005792": {"d_h_conf": 0.062078386713408165, "d_expt": 0.2, "iupac": "biphenyl", "calc_s (cal/mol.K)": -47.63033472708083, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.012, "calc_vdw": 1.795, "groups": ["aromatic"], "PubChemID": 7095, "smiles": "c1ccc(cc1)c2ccccc2", "d_calc_s (cal/mol.K)": 2.347935828354773, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.34398429887915, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", "Changed IUPAC name from biphenyle to biphenyl for better handling/standardization."], "nickname": " biphenyl", "h_conf": 0.039102480636919776, "expt_h": "Not available", "expt": -2.7, "d_calc_h": 0.6992588186698432, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.143, "h_solv": -17.38754784132793, "d_h_solv": 0.7019234959331764, "d_expt_h": "Not available", "calc_charging": -4.938, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_2960202": {"d_h_conf": 0.06504326910930781, "d_expt": 1.0, "iupac": "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -56.73980293201076, "d_vdw": 0.043, "d_calc": 0.043, "d_charging": 0.004, "calc_vdw": -0.68, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 38251, "smiles": "c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "d_calc_s (cal/mol.K)": 2.375980421726757, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.794972244179007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin", "h_conf": 0.20973557409482863, "expt_h": "Not available", "expt": -3.71, "d_calc_h": 0.7070923020999639, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.878, "h_solv": -19.011844129808548, "d_h_solv": 0.7099392180228657, "d_expt_h": "Not available", "calc_charging": -1.198, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_5347550": {"d_h_conf": 0.04797237001956095, "d_expt": 0.6, "iupac": "2,2-dichloro-1,1-difluoro-1-methoxy-ethane", "calc_s (cal/mol.K)": -31.578348304724077, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.011, "calc_vdw": 1.871, "groups": ["alkyl chloride", "orthocarboxylic acid derivative"], "PubChemID": 4116, "smiles": "COC(C(Cl)Cl)(F)F", "d_calc_s (cal/mol.K)": 2.3504071184768724, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.100084547053484, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methoxyflurane", "h_conf": 0.5179509224428932, "expt_h": "Not available", "expt": -1.12, "d_calc_h": 0.7002142773589809, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.685, "h_solv": -10.612188541589934, "d_h_solv": 0.7017708464564842, "d_expt_h": "Not available", "calc_charging": -2.556, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4934872": {"d_h_conf": 0.08579438377457035, "d_expt": 0.6, "iupac": "diethoxymethoxybenzene", "calc_s (cal/mol.K)": -56.79570405381744, "d_vdw": 0.035, "d_calc": 0.045, "d_charging": 0.028, "calc_vdw": 2.443, "groups": ["orthocarboxylic acid derivative", "orthoester", "aromatic"], "PubChemID": 84440, "smiles": "CCOC(OCC)Oc1ccccc1", "d_calc_s (cal/mol.K)": 2.360641351779659, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.13663916364567, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diethoxymethoxybenzene", "h_conf": 1.7824447066082285, "expt_h": "Not available", "expt": -5.23, "d_calc_h": 0.7023851784790156, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.203, "h_solv": -23.919327149568222, "d_h_solv": 0.7072672646530604, "d_expt_h": "Not available", "calc_charging": -7.646, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1803862": {"d_h_conf": 0.05394760473679427, "d_expt": 0.6, "iupac": "isopentane", "calc_s (cal/mol.K)": -32.39718998171259, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.0, "calc_vdw": 2.58, "groups": [""], "PubChemID": 6556, "smiles": "CCC(C)C", "d_calc_s (cal/mol.K)": 2.350693478735338, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.069222193047608, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopentane", "h_conf": 0.14492305017806767, "expt_h": "Not available", "expt": 2.38, "d_calc_h": 0.7004817651358543, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.59, "h_solv": -7.21594700441623, "d_h_solv": 0.7025373556697043, "d_expt_h": "Not available", "calc_charging": 0.01, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7326706": {"d_h_conf": 0.07832721829945707, "d_expt": 0.21, "iupac": "chlorpyrifos", "calc_s (cal/mol.K)": -57.131769045361764, "d_vdw": 0.042, "d_calc": 0.049, "d_charging": 0.024, "calc_vdw": 1.819, "groups": ["aryl chloride", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "PubChemID": 2730, "smiles": "CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3815657379739634, "expt_s (cal/K.mol)": "Not available", "calc_h": -26.658836940874608, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chlorpyrifos", "h_conf": 1.7538229002692165, "expt_h": "Not available", "expt": -5.04, "d_calc_h": 0.7083711140757032, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.625, "h_solv": -28.413354951788342, "d_h_solv": 0.7124033445190843, "d_expt_h": "Not available", "calc_charging": -11.444, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1323538": {"d_h_conf": 0.07027124522781031, "d_expt": 0.2, "iupac": "triethylphosphate", "calc_s (cal/mol.K)": -59.01680172578009, "d_vdw": 0.031, "d_calc": 0.037, "d_charging": 0.019, "calc_vdw": 2.131, "groups": ["phosphoric acid ester"], "PubChemID": 6535, "smiles": "CCOP(=O)(OCC)OCC", "d_calc_s (cal/mol.K)": 2.3669055162386514, "expt_s (cal/K.mol)": "Not available", "calc_h": -27.84685943454133, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " triethylphosphate", "h_conf": 1.3001964068369964, "expt_h": "Not available", "expt": -7.5, "d_calc_h": 0.7047222434491998, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.251, "h_solv": -29.141947187722415, "d_h_solv": 0.707879004855281, "d_expt_h": "Not available", "calc_charging": -12.382, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_7794077": {"d_h_conf": 0.04987116458069781, "d_expt": 0.16, "iupac": "5-trifluoromethyluracil", "calc_s (cal/mol.K)": -45.593680364395745, "d_vdw": 0.027, "d_calc": 0.034, "d_charging": 0.02, "calc_vdw": -0.418, "groups": ["halogen derivative", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 5899, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F", "d_calc_s (cal/mol.K)": 2.3703022884809664, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.94275580064459, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 5-trifluoromethyluracil", "h_conf": 0.3011512109909575, "expt_h": "Not available", "expt": -15.46, "d_calc_h": 0.7058872740547661, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -17.349, "h_solv": -31.250371618389277, "d_h_solv": 0.7076542130135032, "d_expt_h": "Not available", "calc_charging": -16.932, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_4683624": {"d_h_conf": 0.059396695703646925, "d_expt": 0.69, "iupac": "4-propylphenol", "calc_s (cal/mol.K)": -43.34086490511616, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.015, "calc_vdw": 1.882, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 12580, "smiles": "CCCc1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.36288964949514, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.133078871460384, "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"], "nickname": " 4-propylphenol", "h_conf": 0.19719046327166292, "expt_h": "Not available", "expt": -5.21, "d_calc_h": 0.703768412587941, "expt_reference": "10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.211, "h_solv": -18.34544864206396, "d_h_solv": 0.7061292360073481, "d_expt_h": "Not available", "calc_charging": -7.092, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7203421": {"d_h_conf": 0.06221385959007894, "d_expt": 0.6, "iupac": "hexanamide", "calc_s (cal/mol.K)": -45.97615125955621, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": 1.664, "groups": ["primary carboxylic acid amide"], "PubChemID": 12332, "smiles": "CCCCCC(=O)N", "d_calc_s (cal/mol.K)": 2.359621201867382, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.810789498036684, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexanamide", "h_conf": 0.2709452136911524, "expt_h": "Not available", "expt": -9.31, "d_calc_h": 0.702837736425984, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.103, "h_solv": -22.07933346766643, "d_h_solv": 0.704944625588904, "d_expt_h": "Not available", "calc_charging": -9.767, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6497672": {"d_h_conf": 0.04029136468821304, "d_expt": 0.6, "iupac": "but-2-enal", "calc_s (cal/mol.K)": -31.20772608934506, "d_vdw": 0.02, "d_calc": 0.022, "d_charging": 0.01, "calc_vdw": 2.165, "groups": ["aldehyde", "alkene"], "PubChemID": 447466, "smiles": "C/C=C/C=O", "d_calc_s (cal/mol.K)": 2.3584390088987592, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.645583533538229, "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"], "nickname": " but-2-enal", "h_conf": 0.11860671814302998, "expt_h": "Not available", "expt": -4.22, "d_calc_h": 0.7028243497988723, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.341, "h_solv": -12.770154999638303, "d_h_solv": 0.7040049407856657, "d_expt_h": "Not available", "calc_charging": -5.506, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3318135": {"d_h_conf": 0.06933523357174891, "d_expt": 0.6, "iupac": "nonan-5-one", "calc_s (cal/mol.K)": -46.70101857030369, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.011, "calc_vdw": 2.804, "groups": ["ketone"], "PubChemID": 10405, "smiles": "CCCCC(=O)CCCC", "d_calc_s (cal/mol.K)": 2.3935571454274815, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.287908686736046, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nonan-5-one", "h_conf": 0.2583865434285411, "expt_h": "Not available", "expt": -2.64, "d_calc_h": 0.71282866953422, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.364, "h_solv": -16.54403762010125, "d_h_solv": 0.7155964717298026, "d_expt_h": "Not available", "calc_charging": -5.167, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3201701": {"d_h_conf": 0.07529452838611365, "d_expt": 1.93, "iupac": "pirimor", "calc_s (cal/mol.K)": -68.44985816534931, "d_vdw": 0.038, "d_calc": 0.045, "d_charging": 0.024, "calc_vdw": 0.752, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "carbamic acid ester (urethane)", "aromatic", "heterocyclic"], "PubChemID": 31645, "smiles": "Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C", "d_calc_s (cal/mol.K)": 2.3837458699454297, "expt_s (cal/K.mol)": "Not available", "calc_h": -34.27832521199889, "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."], "nickname": " pirimor", "h_conf": 2.0552282409832907, "expt_h": "Not available", "expt": -9.41, "d_calc_h": 0.7092877764005807, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.87, "h_solv": -36.348821654352705, "d_h_solv": 0.7129745782696322, "d_expt_h": "Not available", "calc_charging": -14.622, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_7893124": {"d_h_conf": 0.06444213699153879, "d_expt": 0.6, "iupac": "tert-butylbenzene", "calc_s (cal/mol.K)": -44.13429490845258, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.01, "calc_vdw": 2.277, "groups": ["aromatic"], "PubChemID": 7366, "smiles": "CC(C)(C)c1ccccc1", "d_calc_s (cal/mol.K)": 2.369011537265121, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.961640026955138, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " tert-butylbenzene", "h_conf": 0.1415322624219569, "expt_h": "Not available", "expt": -0.44, "d_calc_h": 0.7055955343920338, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.803, "h_solv": -14.112914584573948, "d_h_solv": 0.708404448270955, "d_expt_h": "Not available", "calc_charging": -3.08, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8668219": {"d_h_conf": 0.05807018964470956, "d_expt": 0.6, "iupac": "2,3-dimethylpentane", "calc_s (cal/mol.K)": -34.73857590029881, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 2.615, "groups": [""], "PubChemID": 11260, "smiles": "CC[C@@H](C)C(C)C", "d_calc_s (cal/mol.K)": 2.359365520384972, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.732306404674091, "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"], "nickname": " 2,3-dimethylpentane", "h_conf": 0.17688122081639693, "expt_h": "Not available", "expt": 2.52, "d_calc_h": 0.702887351370723, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.625, "h_solv": -7.905185929848401, "d_h_solv": 0.7049233943261994, "d_expt_h": "Not available", "calc_charging": 0.009, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2923700": {"d_h_conf": 0.05546133395482912, "d_expt": 0.6, "iupac": "4-ethylphenol", "calc_s (cal/mol.K)": -40.38677130204661, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": 1.654, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 31242, "smiles": "CCc1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3342322415153167, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.494315863705197, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-ethylphenol", "h_conf": 0.1410340887351573, "expt_h": "Not available", "expt": -6.13, "d_calc_h": 0.6952605781690548, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.453, "h_solv": -17.648225093684065, "d_h_solv": 0.6972770480319174, "d_expt_h": "Not available", "calc_charging": -7.107, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2517158": {"d_h_conf": 0.064000538249175, "d_expt": 0.6, "iupac": "1-bromoheptane", "calc_s (cal/mol.K)": -41.10799695505307, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.003, "calc_vdw": 2.277, "groups": ["alkyl bromide"], "PubChemID": 12369, "smiles": "CCCCCCCBr", "d_calc_s (cal/mol.K)": 2.346779483291864, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.033349292149069, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromoheptane", "h_conf": 0.12030383121796391, "expt_h": "Not available", "expt": 0.34, "d_calc_h": 0.6990488672463002, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.223, "h_solv": -11.1605003167542, "d_h_solv": 0.7012246097503306, "d_expt_h": "Not available", "calc_charging": -1.053, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2261979": {"d_h_conf": 0.060757652515856554, "d_expt": 0.6, "iupac": "acenaphthene", "calc_s (cal/mol.K)": -44.570564454887446, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.011, "calc_vdw": 0.91, "groups": ["aromatic"], "PubChemID": 6734, "smiles": "c1cc2cccc3c2c(c1)CC3", "d_calc_s (cal/mol.K)": 2.367982488420204, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.48671379222469, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acenaphthene", "h_conf": 0.18650346833315745, "expt_h": "Not available", "expt": -3.15, "d_calc_h": 0.7052884079821228, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.198, "h_solv": -17.672115984420568, "d_h_solv": 0.7077922105256774, "d_expt_h": "Not available", "calc_charging": -5.109, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2784376": {"d_h_conf": 0.03227113330006115, "d_expt": 0.6, "iupac": "cyclopropane", "calc_s (cal/mol.K)": -23.753950413102693, "d_vdw": 0.017, "d_calc": 0.017, "d_charging": 0.001, "calc_vdw": 2.524, "groups": [""], "PubChemID": 6351, "smiles": "C1CC1", "d_calc_s (cal/mol.K)": 2.348386305817138, "expt_s (cal/K.mol)": -27.535881259999996, "calc_h": -4.597240315666568, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclopropane", "h_conf": 0.03462384054077674, "expt_h": -5.55927956, "expt": 0.75, "d_calc_h": 0.6999649686100261, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 0.17925449999999998, "calc": 2.485, "h_solv": -4.630720760682492, "d_h_solv": 0.7008055572283872, "d_expt_h": 0.0478012, "calc_charging": -0.039, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_2518989": {"d_h_conf": 0.13376096047281683, "d_expt": 1.93, "iupac": "dialifor", "calc_s (cal/mol.K)": -66.17104153546401, "d_vdw": 0.049, "d_calc": 0.072, "d_charging": 0.052, "calc_vdw": 1.618, "groups": ["alkyl chloride", "carboxylic acid imide, N-substituted", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "PubChemID": 25146, "smiles": "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O", "d_calc_s (cal/mol.K)": 2.369132931809803, "expt_s (cal/K.mol)": "Not available", "calc_h": -36.24389603379859, "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"], "nickname": " dialifor", "h_conf": 2.8755802658887086, "expt_h": "Not available", "expt": -5.74, "d_calc_h": 0.702677869515942, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -16.515, "h_solv": -39.11964980417141, "d_h_solv": 0.713617412768003, "d_expt_h": "Not available", "calc_charging": -18.133, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3777264": {"d_h_conf": 0.0501048190602316, "d_expt": 0.6, "iupac": "3-nitroaniline", "calc_s (cal/mol.K)": -39.64147477779195, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.014, "calc_vdw": -0.356, "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "PubChemID": 7423, "smiles": "c1cc(cc(c1)[N+](=O)[O-])N", "d_calc_s (cal/mol.K)": 2.3364302782264486, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.02310570499867, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-nitroaniline", "h_conf": 0.4533384457502394, "expt_h": "Not available", "expt": -8.84, "d_calc_h": 0.6959603990203336, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.204, "h_solv": -20.49624684187008, "d_h_solv": 0.6974310773459086, "d_expt_h": "Not available", "calc_charging": -7.848, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1036761": {"d_h_conf": 0.05457809007133522, "d_expt": 0.6, "iupac": "cyclohexanamine", "calc_s (cal/mol.K)": -44.144280856042236, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.012, "calc_vdw": 1.068, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 7965, "smiles": "C1CCC(CC1)N", "d_calc_s (cal/mol.K)": 2.3629355331135224, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.114617337228992, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cyclohexanamine", "h_conf": 0.3777170992197406, "expt_h": "Not available", "expt": -4.59, "d_calc_h": 0.7039525935919787, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.953, "h_solv": -17.48445099061289, "d_h_solv": 0.705886018749586, "d_expt_h": "Not available", "calc_charging": -5.021, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6353617": {"d_h_conf": 0.051377198019859474, "d_expt": 0.6, "iupac": "1-(3-pyridyl)ethanone", "calc_s (cal/mol.K)": -40.88678199444908, "d_vdw": 0.026, "d_calc": 0.033, "d_charging": 0.021, "calc_vdw": 0.873, "groups": ["ketone", "aromatic", "heterocyclic"], "PubChemID": 9589, "smiles": "CC(=O)c1cccnc1", "d_calc_s (cal/mol.K)": 2.352974903638659, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.034394051644995, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-(3-pyridyl)ethanone", "h_conf": 0.3879153783288817, "expt_h": "Not available", "expt": -8.26, "d_calc_h": 0.7007628874933783, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.844, "h_solv": -20.42789460163572, "d_h_solv": 0.702302094712955, "d_expt_h": "Not available", "calc_charging": -8.717, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8467917": {"d_h_conf": 0.05728709271438473, "d_expt": 0.6, "iupac": "hept-2-ene", "calc_s (cal/mol.K)": -36.442604225900716, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.003, "calc_vdw": 3.185, "groups": ["alkene"], "PubChemID": 11611, "smiles": "CCCC/C=C/C", "d_calc_s (cal/mol.K)": 2.3806415815989794, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.0853624499523, "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"], "nickname": " hept-2-ene", "h_conf": 0.06460602639307562, "expt_h": "Not available", "expt": 1.68, "d_calc_h": 0.7092745682374806, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.78, "h_solv": -8.149654690569974, "d_h_solv": 0.7113090274182853, "d_expt_h": "Not available", "calc_charging": -0.404, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3234716": {"d_h_conf": 0.05393014324896838, "d_expt": 0.6, "iupac": "p-xylene", "calc_s (cal/mol.K)": -37.39890155761225, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.009, "calc_vdw": 2.259, "groups": ["aromatic"], "PubChemID": 7809, "smiles": "Cc1ccc(cc1)C", "d_calc_s (cal/mol.K)": 2.344708412072137, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.80848249940209, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " p-xylene", "h_conf": 0.07025982553699028, "expt_h": "Not available", "expt": -0.8, "d_calc_h": 0.6985138468591056, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.658, "h_solv": -11.877729492228257, "d_h_solv": 0.7005725118272509, "d_expt_h": "Not available", "calc_charging": -2.918, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7393673": {"d_h_conf": 0.057678499314410124, "d_expt": 0.6, "iupac": "methyl 4-methoxybenzoate", "calc_s (cal/mol.K)": -43.81346739455835, "d_vdw": 0.03, "d_calc": 0.033, "d_charging": 0.013, "calc_vdw": 0.955, "groups": ["alkyl aryl ether", "carboxylic acid ester", "aromatic"], "PubChemID": 8499, "smiles": "COc1ccc(cc1)C(=O)OC", "d_calc_s (cal/mol.K)": 2.375507337391914, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.524985303687572, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl 4-methoxybenzoate", "h_conf": 0.2127727829212628, "expt_h": "Not available", "expt": -5.33, "d_calc_h": 0.7074883067696701, "expt_reference": "10.1139/v92-210", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.462, "h_solv": -19.735214879982465, "d_h_solv": 0.7097149201733988, "d_expt_h": "Not available", "calc_charging": -7.417, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7532833": {"d_h_conf": 0.024563391183867314, "d_expt": 0.6, "iupac": "acetonitrile", "calc_s (cal/mol.K)": -26.123299097077155, "d_vdw": 0.016, "d_calc": 0.017, "d_charging": 0.007, "calc_vdw": 1.101, "groups": ["carbonitrile"], "PubChemID": 6342, "smiles": "CC#N", "d_calc_s (cal/mol.K)": 2.336185910847309, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.577661625793553, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetonitrile", "h_conf": 0.046676464827420834, "expt_h": "Not available", "expt": -3.88, "d_calc_h": 0.6963263425908602, "expt_reference": "10.1021/jp0264477", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.789, "h_solv": -10.633327421107653, "d_h_solv": 0.6968767928039626, "d_expt_h": "Not available", "calc_charging": -3.89, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6861308": {"d_h_conf": 0.06023498272500206, "d_expt": 1.93, "iupac": "fenuron", "calc_s (cal/mol.K)": -54.04776786700767, "d_vdw": 0.031, "d_calc": 0.036, "d_charging": 0.018, "calc_vdw": 0.958, "groups": ["urea", "aromatic"], "PubChemID": 7560, "smiles": "CN(C)C(=O)Nc1ccccc1", "d_calc_s (cal/mol.K)": 2.362904109460108, "expt_s (cal/K.mol)": "Not available", "calc_h": -27.92434198954834, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " fenuron", "h_conf": 0.5166445267731985, "expt_h": "Not available", "expt": -9.13, "d_calc_h": 0.7035794575397172, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -11.81, "h_solv": -28.43984072997673, "d_h_solv": 0.7060072538431403, "d_expt_h": "Not available", "calc_charging": -12.768, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_5056289": {"d_h_conf": 0.04568122047250428, "d_expt": 0.6, "iupac": "2-methyltetrahydrofuran", "calc_s (cal/mol.K)": -38.25409774144797, "d_vdw": 0.023, "d_calc": 0.024, "d_charging": 0.009, "calc_vdw": 1.286, "groups": ["dialkyl ether", "heterocyclic"], "PubChemID": 7301, "smiles": "C[C@H]1CCCO1", "d_calc_s (cal/mol.K)": 2.333074515966124, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.389459241612713, "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"], "nickname": " 2-methyltetrahydrofuran", "h_conf": 0.02626613727919095, "expt_h": "Not available", "expt": -3.3, "d_calc_h": 0.6951920162648735, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.984, "h_solv": -13.413951849376899, "d_h_solv": 0.6966773970193931, "d_expt_h": "Not available", "calc_charging": -3.27, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9979854": {"d_h_conf": 0.043251527702120894, "d_expt": 0.2, "iupac": "111-trifluoropropan-2-ol", "calc_s (cal/mol.K)": -34.633041909185856, "d_vdw": 0.022, "d_calc": 0.026, "d_charging": 0.014, "calc_vdw": 2.308, "groups": ["secondary alcohol", "halogen derivative"], "PubChemID": 6993809, "smiles": "C[C@H](C(F)(F)F)O", "d_calc_s (cal/mol.K)": 2.353346043791167, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.811841445223763, "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"], "nickname": " 111-trifluoropropan-2-ol", "h_conf": 0.7298024766861666, "expt_h": "Not available", "expt": -4.2, "d_calc_h": 0.7011682359067913, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.486, "h_solv": -14.537587784703362, "d_h_solv": 0.7025212377324216, "d_expt_h": "Not available", "calc_charging": -5.794, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_210639": {"d_h_conf": 0.03789602078219429, "d_expt": 0.6, "iupac": "2-iodopropane", "calc_s (cal/mol.K)": -30.642602410428896, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.005, "calc_vdw": 1.658, "groups": ["alkyl iodide"], "PubChemID": 6362, "smiles": "CC(C)I", "d_calc_s (cal/mol.K)": 2.348942687864286, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.628091908669376, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-iodopropane", "h_conf": 0.03471049731606573, "expt_h": "Not available", "expt": -0.46, "d_calc_h": 0.6999594853185068, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.492, "h_solv": -9.662450413889148, "d_h_solv": 0.7010218552967827, "d_expt_h": "Not available", "calc_charging": -2.15, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8558116": {"d_h_conf": 0.04829212809992515, "d_expt": 0.6, "iupac": "4-methylmorpholine", "calc_s (cal/mol.K)": -42.859485660029115, "d_vdw": 0.024, "d_calc": 0.028, "d_charging": 0.014, "calc_vdw": 0.508, "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "PubChemID": 7972, "smiles": "CN1CCOCC1", "d_calc_s (cal/mol.K)": 2.3735773777524574, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.55255564953768, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylmorpholine", "h_conf": 0.039798451063264816, "expt_h": "Not available", "expt": -6.32, "d_calc_h": 0.7071279571859397, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.774, "h_solv": -18.599550767203898, "d_h_solv": 0.7086861769366757, "d_expt_h": "Not available", "calc_charging": -6.282, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7708038": {"d_h_conf": 0.037347646912025384, "d_expt": 0.6, "iupac": "1-bromopropane", "calc_s (cal/mol.K)": -28.705162693025294, "d_vdw": 0.021, "d_calc": 0.021, "d_charging": 0.003, "calc_vdw": 1.661, "groups": ["alkyl bromide"], "PubChemID": 7840, "smiles": "CCCBr", "d_calc_s (cal/mol.K)": 2.3753871086138374, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.97944425692549, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromopropane", "h_conf": 0.04855197819496831, "expt_h": "Not available", "expt": -0.56, "d_calc_h": 0.7079102547678207, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.579, "h_solv": -8.02704124462588, "d_h_solv": 0.7089425396839582, "d_expt_h": "Not available", "calc_charging": -1.081, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6978427": {"d_h_conf": 0.05952273720467089, "d_expt": 0.6, "iupac": "methyl cyclohexanecarboxylate", "calc_s (cal/mol.K)": -44.497212162210296, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.012, "calc_vdw": 1.049, "groups": ["carboxylic acid ester"], "PubChemID": 20748, "smiles": "COC(=O)C1CCCCC1", "d_calc_s (cal/mol.K)": 2.32821841088709, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.642843806163, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl cyclohexanecarboxylate", "h_conf": 0.1689432039149483, "expt_h": "Not available", "expt": -3.3, "d_calc_h": 0.693420343026421, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.376, "h_solv": -17.804679981878234, "d_h_solv": 0.6957178542524186, "d_expt_h": "Not available", "calc_charging": -5.425, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4395315": {"d_h_conf": 0.053926893256077295, "d_expt": 0.6, "iupac": "4-chloro-3-methyl-phenol", "calc_s (cal/mol.K)": -41.249306311213864, "d_vdw": 0.027, "d_calc": 0.033, "d_charging": 0.02, "calc_vdw": 1.243, "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "PubChemID": 1732, "smiles": "Cc1cc(ccc1Cl)O", "d_calc_s (cal/mol.K)": 2.385959022279127, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.438480676688414, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-chloro-3-methyl-phenol", "h_conf": 0.4004817314581044, "expt_h": "Not available", "expt": -6.79, "d_calc_h": 0.710607849761717, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.14, "h_solv": -17.832012395992418, "d_h_solv": 0.7124498088628358, "d_expt_h": "Not available", "calc_charging": -6.383, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3167746": {"d_h_conf": 0.06621793641464735, "d_expt": 0.6, "iupac": "octane", "calc_s (cal/mol.K)": -37.72456195166561, "d_vdw": 0.03, "d_calc": 0.03, "d_charging": 0.001, "calc_vdw": 3.079, "groups": [""], "PubChemID": 356, "smiles": "CCCCCCCC", "d_calc_s (cal/mol.K)": 2.3468655123154205, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.1595781458891, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octane", "h_conf": 0.23645941857779915, "expt_h": "Not available", "expt": 2.88, "d_calc_h": 0.6990745404077978, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 3.088, "h_solv": -8.38962850438561, "d_h_solv": 0.7011914586426414, "d_expt_h": "Not available", "calc_charging": 0.009, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5076071": {"d_h_conf": 0.07740434391769628, "d_expt": 1.93, "iupac": "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine", "calc_s (cal/mol.K)": -56.89170418326782, "d_vdw": 0.042, "d_calc": 0.044, "d_charging": 0.015, "calc_vdw": 0.1, "groups": ["primary amine", "primary aromatic amine", "tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "PubChemID": 34468, "smiles": "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3498063571264276, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.4652616022413, "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."], "nickname": " dinitramine", "h_conf": 0.9641422013449726, "expt_h": "Not available", "expt": -5.66, "d_calc_h": 0.6992117170600018, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.503, "h_solv": -25.427566319500396, "d_h_solv": 0.7032168872039244, "d_expt_h": "Not available", "calc_charging": -7.602, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1502181": {"d_h_conf": 0.07263315511570145, "d_expt": 0.6, "iupac": "nonan-2-one", "calc_s (cal/mol.K)": -46.76388198594874, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.01, "calc_vdw": 2.756, "groups": ["ketone"], "PubChemID": 13187, "smiles": "CCCCCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.3760201008828576, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.505651414110616, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " nonan-2-one", "h_conf": 0.3519345585477089, "expt_h": "Not available", "expt": -2.49, "d_calc_h": 0.7075940114368152, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.563, "h_solv": -16.859481895723818, "d_h_solv": 0.7105794937633045, "d_expt_h": "Not available", "calc_charging": -5.319, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7573149": {"d_h_conf": 0.04975762007340636, "d_expt": 0.6, "iupac": "propyl acetate", "calc_s (cal/mol.K)": -38.7392419818872, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.011, "calc_vdw": 1.927, "groups": ["carboxylic acid ester"], "PubChemID": 7997, "smiles": "CCCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3743402869367456, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.036104996899667, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propyl acetate", "h_conf": 0.29031272642211187, "expt_h": "Not available", "expt": -2.79, "d_calc_h": 0.7073944728756987, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.486, "h_solv": -15.334481032105398, "d_h_solv": 0.7089925588551566, "d_expt_h": "Not available", "calc_charging": -5.413, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1189457": {"d_h_conf": 0.04704481085131536, "d_expt": 0.6, "iupac": "methylsulfanylbenzene", "calc_s (cal/mol.K)": -34.985185290547584, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.008, "calc_vdw": 1.935, "groups": ["thioether", "aromatic"], "PubChemID": 7520, "smiles": "CSc1ccccc1", "d_calc_s (cal/mol.K)": 2.364727749903326, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.75583299437676, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methylsulfanylbenzene", "h_conf": 0.18714475784905962, "expt_h": "Not available", "expt": -2.73, "d_calc_h": 0.7044873652327494, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.325, "h_solv": -11.94839781801078, "d_h_solv": 0.7060904311505312, "d_expt_h": "Not available", "calc_charging": -3.261, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_296847": {"d_h_conf": 0.038064117358450396, "d_expt": 0.6, "iupac": "pyridine", "calc_s (cal/mol.K)": -32.11403150691249, "d_vdw": 0.02, "d_calc": 0.023, "d_charging": 0.01, "calc_vdw": 1.234, "groups": ["aromatic", "heterocyclic"], "PubChemID": 1049, "smiles": "c1ccncc1", "d_calc_s (cal/mol.K)": 2.3638347698255058, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.082798493785958, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyridine", "h_conf": 0.09682956753134661, "expt_h": "Not available", "expt": -4.69, "d_calc_h": 0.7044019408108401, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.508, "h_solv": -13.179612751354453, "d_h_solv": 0.7054870067937169, "d_expt_h": "Not available", "calc_charging": -4.742, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_252413": {"d_h_conf": 0.05914985190554785, "d_expt": 0.6, "iupac": "2,2-dimethylpentane", "calc_s (cal/mol.K)": -37.506946746733455, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.0, "calc_vdw": 2.675, "groups": [""], "PubChemID": 11542, "smiles": "CCCC(C)(C)C", "d_calc_s (cal/mol.K)": 2.35476866587905, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.496696172538577, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,2-dimethylpentane", "h_conf": 0.012085632136314377, "expt_h": "Not available", "expt": 2.88, "d_calc_h": 0.7015549097915879, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.686, "h_solv": -8.518890638461134, "d_h_solv": 0.7037645694800336, "d_expt_h": "Not available", "calc_charging": 0.011, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5538249": {"d_h_conf": 0.05846441180661904, "d_expt": 0.1, "iupac": "1,3,5-trichloro-2-phenyl-benzene", "calc_s (cal/mol.K)": -48.45952245108794, "d_vdw": 0.036, "d_calc": 0.037, "d_charging": 0.008, "calc_vdw": 1.776, "groups": ["aryl chloride", "aromatic"], "PubChemID": 37247, "smiles": "c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3589159589134034, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.599206618791868, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3,5-trichloro-2-phenyl-benzene", "h_conf": 0.1347427860875622, "expt_h": "Not available", "expt": -2.16, "d_calc_h": 0.7023368648742041, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.151, "h_solv": -15.736069028967655, "d_h_solv": 0.7046615850040954, "d_expt_h": "Not available", "calc_charging": -2.927, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1922649": {"d_h_conf": 0.07151540268275618, "d_expt": 0.1, "iupac": "methylparathion", "calc_s (cal/mol.K)": -47.498293391096574, "d_vdw": 0.037, "d_calc": 0.04, "d_charging": 0.016, "calc_vdw": -0.083, "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "PubChemID": 4130, "smiles": "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.379917492486508, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.627616174555442, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from methyparathion to methylparathion for better handling/standardization."], "nickname": " methylparathion", "h_conf": 1.1962615807465184, "expt_h": "Not available", "expt": -7.19, "d_calc_h": 0.7084440636972837, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.466, "h_solv": -25.82705515310845, "d_h_solv": 0.7118613801927888, "d_expt_h": "Not available", "calc_charging": -10.383, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_819018": {"d_h_conf": 0.06779813150522461, "d_expt": 0.24, "iupac": "(2E)-3,7-dimethylocta-2,6-dien-1-ol", "calc_s (cal/mol.K)": -48.587252070905606, "d_vdw": 0.034, "d_calc": 0.037, "d_charging": 0.015, "calc_vdw": 3.022, "groups": ["primary alcohol", "alkene"], "PubChemID": 637566, "smiles": "CC(=CCC/C(=C/CO)/C)C", "d_calc_s (cal/mol.K)": 2.3563870656353414, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.004289204940505, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "IUPAC name standardized in v0.2 to match PubChem.\n"], "nickname": " (2E)-3,7-dimethylocta-2,6-dien-1-ol", "h_conf": 0.6323005612945963, "expt_h": "Not available", "expt": -4.45, "d_calc_h": 0.7015818286640518, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.518, "h_solv": -17.630545732353056, "d_h_solv": 0.7044979202208965, "d_expt_h": "Not available", "calc_charging": -5.54, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_4013838": {"d_h_conf": 0.05913113251740512, "d_expt": 0.6, "iupac": "2,4-dimethylpentan-3-one", "calc_s (cal/mol.K)": -46.184192412139936, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.011, "calc_vdw": 2.62, "groups": ["ketone"], "PubChemID": 11271, "smiles": "CC(C)C(=O)C(C)C", "d_calc_s (cal/mol.K)": 2.373093474441852, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.398816967679522, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,4-dimethylpentan-3-one", "h_conf": 0.1563385348100932, "expt_h": "Not available", "expt": -2.74, "d_calc_h": 0.7069015248874154, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.629, "h_solv": -16.545322393547742, "d_h_solv": 0.7092034128391402, "d_expt_h": "Not available", "calc_charging": -5.249, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9257453": {"d_h_conf": 0.0474797873756015, "d_expt": 0.1, "iupac": "3,4-dichlorophenol", "calc_s (cal/mol.K)": -34.5948962554091, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.016, "calc_vdw": 0.897, "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "PubChemID": 7258, "smiles": "c1cc(c(cc1O)Cl)Cl", "d_calc_s (cal/mol.K)": 2.354803351353434, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.453468318550222, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,4-dichlorophenol", "h_conf": 0.35825518323333816, "expt_h": "Not available", "expt": -7.29, "d_calc_h": 0.7013998948714427, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.139, "h_solv": -15.81261012573348, "d_h_solv": 0.7029597928616009, "d_expt_h": "Not available", "calc_charging": -6.036, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_628086": {"d_h_conf": 0.04271203379339173, "d_expt": 0.6, "iupac": "1,1,1-trifluoropropan-2-ol", "calc_s (cal/mol.K)": -35.29586795076286, "d_vdw": 0.021, "d_calc": 0.025, "d_charging": 0.014, "calc_vdw": 2.284, "groups": ["secondary alcohol", "halogen derivative"], "PubChemID": 9774, "smiles": "C[C@@H](C(F)(F)F)O", "d_calc_s (cal/mol.K)": 2.3860100050685347, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.041463029519946, "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"], "nickname": " 1,1,1-trifluoropropan-2-ol", "h_conf": 0.7648432061212879, "expt_h": "Not available", "expt": -4.16, "d_calc_h": 0.7109494657652535, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.518, "h_solv": -14.803053697581644, "d_h_solv": 0.7121898867947536, "d_expt_h": "Not available", "calc_charging": -5.802, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4338603": {"d_h_conf": 0.04486030975428661, "d_expt": 1.22, "iupac": "6-chlorouracil", "calc_s (cal/mol.K)": -46.96640516303623, "d_vdw": 0.024, "d_calc": 0.031, "d_charging": 0.019, "calc_vdw": -1.066, "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 73272, "smiles": "c1c(=O)[nH]c(=O)[nH]c1Cl", "d_calc_s (cal/mol.K)": 2.3290231050685937, "expt_s (cal/K.mol)": "Not available", "calc_h": -29.13103369935925, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 6-chlorouracil", "h_conf": 0.25883949235078596, "expt_h": "Not available", "expt": -15.83, "d_calc_h": 0.6937059276202633, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -15.128, "h_solv": -29.394678034423844, "d_h_solv": 0.6951624232283465, "d_expt_h": "Not available", "calc_charging": -14.062, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_8883511": {"d_h_conf": 0.055882213826790574, "d_expt": 0.1, "iupac": "2-methylbenzaldehyde", "calc_s (cal/mol.K)": -38.191865280100984, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 1.468, "groups": ["aldehyde", "aromatic"], "PubChemID": 10722, "smiles": "Cc1ccccc1C=O", "d_calc_s (cal/mol.K)": 2.356111061363174, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.940904633262107, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylbenzaldehyde", "h_conf": 0.21675937500289594, "expt_h": "Not available", "expt": -3.93, "d_calc_h": 0.7018756594568011, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.554, "h_solv": -16.156533235436978, "d_h_solv": 0.7035581147913724, "d_expt_h": "Not available", "calc_charging": -6.022, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_4936555": {"d_h_conf": 1.6236754727636327, "d_expt": 0.1, "iupac": "2-(2,3-dimethylphenyl)aminobenzoic acid", "calc_s (cal/mol.K)": -60.39233715711414, "d_vdw": 0.039, "d_calc": 0.044, "d_charging": 0.02, "calc_vdw": 0.848, "groups": ["secondary amine", "secondary aromatic amine (diarylamine)", "carboxylic acid", "aromatic"], "PubChemID": 4044, "smiles": "Cc1cccc(c1C)Nc2ccccc2C(=O)O", "d_calc_s (cal/mol.K)": 2.3767064909900237, "expt_s (cal/K.mol)": "Not available", "calc_h": -25.670975323393577, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " mefenamic acid", "h_conf": 6.349128877171527, "expt_h": "Not available", "expt": -6.78, "d_calc_h": 0.7072476760819516, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.665, "h_solv": -32.01721814246553, "d_h_solv": 1.7709522051812687, "d_expt_h": "Not available", "calc_charging": -8.513, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_9571888": {"d_h_conf": 0.06687984338565231, "d_expt": 0.26, "iupac": "endosulfan alpha", "calc_s (cal/mol.K)": -53.800839092892645, "d_vdw": 0.042, "d_calc": 0.044, "d_charging": 0.013, "calc_vdw": -1.073, "groups": ["alkyl chloride", "alkene", "heterocyclic"], "PubChemID": 12309460, "smiles": "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.342533059873179, "expt_s (cal/K.mol)": "Not available", "calc_h": -25.82572017554594, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " endosulfan alpha", "h_conf": 0.370134615877491, "expt_h": "Not available", "expt": -4.23, "d_calc_h": 0.6970388807433967, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.785, "h_solv": -26.217724227828402, "d_h_solv": 0.6998029988262033, "d_expt_h": "Not available", "calc_charging": -8.712, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3269819": {"d_h_conf": 0.06346970714893563, "d_expt": 0.1, "iupac": "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene", "calc_s (cal/mol.K)": -53.99990549965921, "d_vdw": 0.042, "d_calc": 0.043, "d_charging": 0.004, "calc_vdw": 0.851, "groups": ["aryl chloride", "aromatic"], "PubChemID": 38306, "smiles": "c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3772997281670003, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.92207182472339, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,4,5,3',4',5'-heptachlorobiphenyl", "h_conf": 0.22872979579450253, "expt_h": "Not available", "expt": -3.17, "d_calc_h": 0.7074863795757091, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.822, "h_solv": -17.151493370595205, "d_h_solv": 0.7102162868119779, "d_expt_h": "Not available", "calc_charging": -1.673, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_9974966": {"d_h_conf": 0.06570399785650129, "d_expt": 0.6, "iupac": "2-isopropylsulfanylpropane", "calc_s (cal/mol.K)": -39.34183892038494, "d_vdw": 0.028, "d_calc": 0.029, "d_charging": 0.007, "calc_vdw": 2.727, "groups": ["thioether"], "PubChemID": 12264, "smiles": "CC(C)SC(C)C", "d_calc_s (cal/mol.K)": 2.349038968990457, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.589769274112768, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-isopropylsulfanylpropane", "h_conf": 0.05769105859995462, "expt_h": "Not available", "expt": -1.21, "d_calc_h": 0.6997653106430227, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.14, "h_solv": -11.656077193289043, "d_h_solv": 0.702508172877619, "d_expt_h": "Not available", "calc_charging": -2.587, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3274817": {"d_h_conf": 0.09354396920876999, "d_expt": 1.93, "iupac": "2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate", "calc_s (cal/mol.K)": -53.170725851307175, "d_vdw": 0.037, "d_calc": 0.043, "d_charging": 0.021, "calc_vdw": -0.767, "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "PubChemID": 688400, "smiles": "CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.374072640467731, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.230851912567232, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization."], "nickname": " dinoseb", "h_conf": 3.450859165843774, "expt_h": "Not available", "expt": -6.23, "d_calc_h": 0.7065224454779512, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.378, "h_solv": -24.681475921612577, "d_h_solv": 0.7108176466460248, "d_expt_h": "Not available", "calc_charging": -4.611, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_9007496": {"d_h_conf": 0.06688129304737163, "d_expt": 0.1, "iupac": "naphthalen-1-yl N-methylcarbamate", "calc_s (cal/mol.K)": -54.231644671193386, "d_vdw": 0.034, "d_calc": 0.038, "d_charging": 0.017, "calc_vdw": 0.434, "groups": ["carbamic acid ester (urethane)", "aromatic"], "PubChemID": 6129, "smiles": "CNC(=O)Oc1cccc2c1cccc2", "d_calc_s (cal/mol.K)": 2.3811240333914205, "expt_s (cal/K.mol)": "Not available", "calc_h": -26.605164858716307, "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."], "nickname": " carbaryl", "h_conf": 0.500040751354475, "expt_h": "Not available", "expt": -9.45, "d_calc_h": 0.7089144024459422, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.436, "h_solv": -27.11205984900232, "d_h_solv": 0.7119147604168407, "d_expt_h": "Not available", "calc_charging": -10.87, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_8427539": {"d_h_conf": 0.04136732497318662, "d_expt": 0.2, "iupac": "propionamide", "calc_s (cal/mol.K)": -39.661671332269584, "d_vdw": 0.02, "d_calc": 0.024, "d_charging": 0.014, "calc_vdw": 1.332, "groups": ["primary carboxylic acid amide"], "PubChemID": 6578, "smiles": "CCC(=O)N", "d_calc_s (cal/mol.K)": 2.341795821474097, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.135127307716175, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " propionamide", "h_conf": 0.23744377586796694, "expt_h": "Not available", "expt": -9.4, "d_calc_h": 0.6977938167938662, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.31, "h_solv": -20.37921828738979, "d_h_solv": 0.6990617290103655, "d_expt_h": "Not available", "calc_charging": -9.643, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_1896013": {"d_h_conf": 0.08615732122498036, "d_expt": 0.27, "iupac": "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol", "calc_s (cal/mol.K)": -47.67009961835433, "d_vdw": 0.026, "d_calc": 0.076, "d_charging": 0.071, "calc_vdw": -0.963, "groups": ["hemiacetal", "secondary alcohol", "1,2-diol", "heterocyclic"], "PubChemID": 6027, "smiles": "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O", "d_calc_s (cal/mol.K)": 2.3633660957493534, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.36084020121234, "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."], "nickname": " xylose", "h_conf": 9.014579277383147, "expt_h": "Not available", "expt": -20.52, "d_calc_h": 0.7005270511364461, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -14.148, "h_solv": -37.37188185778912, "d_h_solv": 0.705743538066922, "d_expt_h": "Not available", "calc_charging": -13.185, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_4465023": {"d_h_conf": 0.02630089426371075, "d_expt": 0.6, "iupac": "(Z)-1,2-dichloroethylene", "calc_s (cal/mol.K)": -32.149926981612396, "d_vdw": 0.02, "d_calc": 0.02, "d_charging": 0.003, "calc_vdw": 1.931, "groups": ["halogen derivative", "alkene"], "PubChemID": 643833, "smiles": "C(=C\\Cl)\\Cl", "d_calc_s (cal/mol.K)": 2.3619925617479978, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.429500729567735, "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"], "nickname": " (Z)-1,2-dichloroethylene", "h_conf": 0.008449138931217594, "expt_h": "Not available", "expt": -1.17, "d_calc_h": 0.7039440260979858, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.156, "h_solv": -8.436027787682832, "d_h_solv": 0.7045221713940366, "d_expt_h": "Not available", "calc_charging": -0.774, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8337977": {"d_h_conf": 0.0552493830033046, "d_expt": 0.6, "iupac": "4-methylpentan-2-one", "calc_s (cal/mol.K)": -39.02389204241795, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 2.271, "groups": ["ketone"], "PubChemID": 7909, "smiles": "CC(C)CC(=O)C", "d_calc_s (cal/mol.K)": 2.3606454354698867, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.75097341244691, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylpentan-2-one", "h_conf": 0.13287387546500207, "expt_h": "Not available", "expt": -3.05, "d_calc_h": 0.7032692605513389, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.116, "h_solv": -14.889407182356344, "d_h_solv": 0.7048973589006075, "d_expt_h": "Not available", "calc_charging": -5.387, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3105103": {"d_h_conf": 0.0651481422870611, "d_expt": 1.93, "iupac": "terbacil", "calc_s (cal/mol.K)": -60.8626437192448, "d_vdw": 0.034, "d_calc": 0.04, "d_charging": 0.021, "calc_vdw": -0.001, "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "PubChemID": 22188, "smiles": "Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl", "d_calc_s (cal/mol.K)": 2.348107599104089, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.915197224892836, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " terbacil", "h_conf": 0.47834843185144876, "expt_h": "Not available", "expt": -11.14, "d_calc_h": 0.6989446335265154, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.769, "h_solv": -32.382029449851245, "d_h_solv": 0.7017502188187486, "d_expt_h": "Not available", "calc_charging": -13.768, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_2371092": {"d_h_conf": 0.047663126318686556, "d_expt": 0.6, "iupac": "3,4-dimethylpyridine", "calc_s (cal/mol.K)": -38.11388256271189, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 1.519, "groups": ["aromatic", "heterocyclic"], "PubChemID": 11417, "smiles": "Cc1ccncc1C", "d_calc_s (cal/mol.K)": 2.3143635443872896, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.56465408607255, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,4-dimethylpyridine", "h_conf": 0.04226093426921844, "expt_h": "Not available", "expt": -5.22, "d_calc_h": 0.6894591634050989, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.201, "h_solv": -14.60670689169234, "d_h_solv": 0.6911370587163692, "d_expt_h": "Not available", "calc_charging": -4.72, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5952846": {"d_h_conf": 0.028943861852850063, "d_expt": 0.6, "iupac": "1,1,2,2-tetrachloroethylene", "calc_s (cal/mol.K)": -32.50663353398491, "d_vdw": 0.024, "d_calc": 0.024, "d_charging": 0.001, "calc_vdw": 1.418, "groups": ["halogen derivative"], "PubChemID": 31373, "smiles": "C(=C(Cl)Cl)(Cl)Cl", "d_calc_s (cal/mol.K)": 2.3958248117224166, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.363852788157601, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,2,2-tetrachloroethylene", "h_conf": 0.050059177768821676, "expt_h": "Not available", "expt": 0.1, "d_calc_h": 0.713911870390807, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.328, "h_solv": -8.420094565455015, "d_h_solv": 0.7145875186309029, "d_expt_h": "Not available", "calc_charging": -0.091, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5816127": {"d_h_conf": 0.05399504977800936, "d_expt": 0.4, "iupac": "2-methoxyethanol", "calc_s (cal/mol.K)": -34.72975602601294, "d_vdw": 0.02, "d_calc": 0.029, "d_charging": 0.021, "calc_vdw": 1.454, "groups": ["primary alcohol", "dialkyl ether"], "PubChemID": 8019, "smiles": "COCCO", "d_calc_s (cal/mol.K)": 2.3420219360787455, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.040676759155758, "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"], "nickname": " 2-methoxyethanol", "h_conf": 2.5276524487743575, "expt_h": "Not available", "expt": -6.619999999999999, "d_calc_h": 0.6976713810714466, "expt_reference": "10.1007/BF00646936 and 10.1136/oem.45.8.561", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.686, "h_solv": -17.577535835746573, "d_h_solv": 0.6996784585303039, "d_expt_h": "Not available", "calc_charging": -6.14, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4291494": {"d_h_conf": 0.03896272307712977, "d_expt": 0.6, "iupac": "2-chloropyridine", "calc_s (cal/mol.K)": -36.49601279286496, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.01, "calc_vdw": 1.063, "groups": ["aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 7977, "smiles": "c1ccnc(c1)Cl", "d_calc_s (cal/mol.K)": 2.3634406869273956, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.754286214192689, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloropyridine", "h_conf": 0.10482942141351881, "expt_h": "Not available", "expt": -4.39, "d_calc_h": 0.7042162247823566, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.873, "h_solv": -14.877455497743211, "d_h_solv": 0.7052174006560108, "d_expt_h": "Not available", "calc_charging": -4.936, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4609460": {"d_h_conf": 0.059772052702011545, "d_expt": 0.3, "iupac": "ethyl paraben", "calc_s (cal/mol.K)": -46.293084275920805, "d_vdw": 0.031, "d_calc": 0.035, "d_charging": 0.017, "calc_vdw": 1.01, "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "PubChemID": 8434, "smiles": "CCOC(=O)c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3782836327474244, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.337283076865788, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl paraben", "h_conf": 0.4376787564593225, "expt_h": "Not available", "expt": -9.2, "d_calc_h": 0.7082209494127562, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.535, "h_solv": -23.774945855408944, "d_h_solv": 0.7106872216221617, "d_expt_h": "Not available", "calc_charging": -10.544, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_1363784": {"d_h_conf": 0.04680739536457725, "d_expt": 0.6, "iupac": "3,5-dimethylpyridine", "calc_s (cal/mol.K)": -36.55141445526875, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 1.665, "groups": ["aromatic", "heterocyclic"], "PubChemID": 11565, "smiles": "Cc1cc(cnc1)C", "d_calc_s (cal/mol.K)": 2.3742941650991556, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.766804219838377, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,5-dimethylpyridine", "h_conf": 0.14606158441431796, "expt_h": "Not available", "expt": -4.84, "d_calc_h": 0.7073418347558399, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.869, "h_solv": -13.918874585559362, "d_h_solv": 0.7088951250902152, "d_expt_h": "Not available", "calc_charging": -4.534, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9015240": {"d_h_conf": 0.0722013506544223, "d_expt": 0.6, "iupac": "1-bromooctane", "calc_s (cal/mol.K)": -42.013396695336866, "d_vdw": 0.032, "d_calc": 0.032, "d_charging": 0.004, "calc_vdw": 2.379, "groups": ["alkyl bromide"], "PubChemID": 8140, "smiles": "CCCCCCCCBr", "d_calc_s (cal/mol.K)": 2.3841071361638124, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.174294224714686, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromooctane", "h_conf": 0.16842117707780305, "expt_h": "Not available", "expt": 0.52, "d_calc_h": 0.7101008840238144, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.352, "h_solv": -11.339446313327487, "d_h_solv": 0.7127920742067182, "d_expt_h": "Not available", "calc_charging": -1.027, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6743808": {"d_h_conf": 0.0658305156514783, "d_expt": 0.6, "iupac": "3,4-dimethylphenol", "calc_s (cal/mol.K)": -40.649125985008396, "d_vdw": 0.027, "d_calc": 0.034, "d_charging": 0.021, "calc_vdw": 1.552, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 7249, "smiles": "Cc1ccc(cc1C)O", "d_calc_s (cal/mol.K)": 2.3477031417831977, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.590536912430252, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3,4-dimethylphenol", "h_conf": 0.31807788489247696, "expt_h": "Not available", "expt": -6.5, "d_calc_h": 0.6991414516788068, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.471, "h_solv": -17.918013696235413, "d_h_solv": 0.7021416650181408, "d_expt_h": "Not available", "calc_charging": -7.023, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5499659": {"d_h_conf": 0.040257382103366234, "d_expt": 0.6, "iupac": "1-methylimidazole", "calc_s (cal/mol.K)": -37.768994569912955, "d_vdw": 0.02, "d_calc": 0.024, "d_charging": 0.012, "calc_vdw": 0.752, "groups": ["aromatic", "heterocyclic"], "PubChemID": 1390, "smiles": "Cn1ccnc1", "d_calc_s (cal/mol.K)": 2.3549243635418327, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.542825731019548, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylimidazole", "h_conf": 0.18792708342375086, "expt_h": "Not available", "expt": -8.41, "d_calc_h": 0.7017103932180301, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.282, "h_solv": -17.742084348314155, "d_h_solv": 0.7027824870926533, "d_expt_h": "Not available", "calc_charging": -7.034, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1449384": {"d_h_conf": 0.05830255546048628, "d_expt": 0.6, "iupac": "1-isopropyl-4-methyl-benzene", "calc_s (cal/mol.K)": -43.64524434450954, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.01, "calc_vdw": 2.615, "groups": ["aromatic"], "PubChemID": 7463, "smiles": "Cc1ccc(cc1)C(C)C", "d_calc_s (cal/mol.K)": 2.360519796697433, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.46882960131552, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-isopropyl-4-methyl-benzene", "h_conf": 0.2054808357855237, "expt_h": "Not available", "expt": -0.68, "d_calc_h": 0.703061110209562, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.456, "h_solv": -13.676783794769259, "d_h_solv": 0.7054156653792805, "d_expt_h": "Not available", "calc_charging": -3.072, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5627459": {"d_h_conf": 0.04353833528898059, "d_expt": 0.6, "iupac": "2-methylpropanal", "calc_s (cal/mol.K)": -32.99989857167492, "d_vdw": 0.021, "d_calc": 0.023, "d_charging": 0.01, "calc_vdw": 2.031, "groups": ["aldehyde"], "PubChemID": 6561, "smiles": "CC(C)C=O", "d_calc_s (cal/mol.K)": 2.3397124615848517, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.806919759144876, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-methylpropanal", "h_conf": 0.10189036521784536, "expt_h": "Not available", "expt": -2.86, "d_calc_h": 0.6972060022038464, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.968, "h_solv": -12.922581484641396, "d_h_solv": 0.6984367273787139, "d_expt_h": "Not available", "calc_charging": -4.998, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5094777": {"d_h_conf": 0.052323677368064765, "d_expt": 0.6, "iupac": "indane", "calc_s (cal/mol.K)": -42.821086653805025, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 1.46, "groups": ["aromatic"], "PubChemID": 10326, "smiles": "c1ccc2c(c1)CCC2", "d_calc_s (cal/mol.K)": 2.3515689246078897, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.519106985831968, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " indane", "h_conf": 0.05966403397951314, "expt_h": "Not available", "expt": -1.46, "d_calc_h": 0.7005609465538081, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.752, "h_solv": -14.578976904456312, "d_h_solv": 0.7025114427032784, "d_expt_h": "Not available", "calc_charging": -3.212, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1967551": {"d_h_conf": 0.026682549531695143, "d_expt": 0.6, "iupac": "acetaldehyde", "calc_s (cal/mol.K)": -28.117288066853202, "d_vdw": 0.015, "d_calc": 0.018, "d_charging": 0.009, "calc_vdw": 1.811, "groups": ["aldehyde"], "PubChemID": 177, "smiles": "CC=O", "d_calc_s (cal/mol.K)": 2.363989190414948, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.755169437132281, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetaldehyde", "h_conf": 0.03301124242358824, "expt_h": "Not available", "expt": -3.5, "d_calc_h": 0.7045934948166682, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.372, "h_solv": -11.795918881409536, "d_h_solv": 0.7052294885490598, "d_expt_h": "Not available", "calc_charging": -5.183, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9201263": {"d_h_conf": 0.04380417705298445, "d_expt": 0.6, "iupac": "methyl methanesulfonate", "calc_s (cal/mol.K)": -38.72227525511919, "d_vdw": 0.021, "d_calc": 0.026, "d_charging": 0.014, "calc_vdw": 0.307, "groups": ["sulfonic acid ester"], "PubChemID": 4156, "smiles": "COS(=O)(=O)C", "d_calc_s (cal/mol.K)": 2.3769760546479084, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.369046367313786, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl methanesulfonate", "h_conf": 0.6536034606710034, "expt_h": "Not available", "expt": -4.87, "d_calc_h": 0.7082183174259954, "expt_reference": "10.1139/v98-084", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.824, "h_solv": -21.01299695833304, "d_h_solv": 0.7094349288323494, "d_expt_h": "Not available", "calc_charging": -9.13, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4759887": {"d_h_conf": 0.06987237420669745, "d_expt": 0.6, "iupac": "1-iodoheptane", "calc_s (cal/mol.K)": -39.628702605830114, "d_vdw": 0.031, "d_calc": 0.032, "d_charging": 0.005, "calc_vdw": 2.178, "groups": ["alkyl iodide"], "PubChemID": 20274, "smiles": "CCCCCCCI", "d_calc_s (cal/mol.K)": 2.3756107042374954, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.587297681928248, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-iodoheptane", "h_conf": 0.14709445835229137, "expt_h": "Not available", "expt": 0.27, "d_calc_h": 0.7075650927612972, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.228, "h_solv": -11.728433793174696, "d_h_solv": 0.7104239809657757, "d_expt_h": "Not available", "calc_charging": -1.951, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1231151": {"d_h_conf": 0.03790904476313595, "d_expt": 0.6, "iupac": "2-chloropropane", "calc_s (cal/mol.K)": -28.211803669953824, "d_vdw": 0.021, "d_calc": 0.021, "d_charging": 0.004, "calc_vdw": 2.202, "groups": ["alkyl chloride"], "PubChemID": 6361, "smiles": "CC(C)Cl", "d_calc_s (cal/mol.K)": 2.342565010097308, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.578349264196731, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloropropane", "h_conf": 0.019669152460260762, "expt_h": "Not available", "expt": -0.25, "d_calc_h": 0.6981199808904633, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.833, "h_solv": -7.607041147949614, "d_h_solv": 0.6991421100587776, "d_expt_h": "Not available", "calc_charging": -1.369, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7578802": {"d_h_conf": 0.022979699200356852, "d_expt": 0.6, "iupac": "bromoform", "calc_s (cal/mol.K)": -33.724753233883426, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.003, "calc_vdw": 0.254, "groups": ["halogen derivative"], "PubChemID": 5558, "smiles": "C(Br)(Br)Br", "d_calc_s (cal/mol.K)": 2.3405552221982844, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.586035176682344, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " bromoform", "h_conf": 0.04643853903613584, "expt_h": "Not available", "expt": -2.13, "d_calc_h": 0.6974574079175929, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.531, "h_solv": -10.617498359056405, "d_h_solv": 0.6977389725386881, "d_expt_h": "Not available", "calc_charging": -0.785, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4483973": {"d_h_conf": 0.04122029804829434, "d_expt": 0.6, "iupac": "fluorobenzene", "calc_s (cal/mol.K)": -32.41838795379329, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.006, "calc_vdw": 2.073, "groups": ["aryl fluoride", "aromatic"], "PubChemID": 10008, "smiles": "c1ccc(cc1)F", "d_calc_s (cal/mol.K)": 2.3359538288005575, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.70654236842347, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " fluorobenzene", "h_conf": 0.11305730447924996, "expt_h": "Not available", "expt": -0.8, "d_calc_h": 0.6960847552503878, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.041, "h_solv": -9.827237917211855, "d_h_solv": 0.6972394936036124, "d_expt_h": "Not available", "calc_charging": -2.113, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5977084": {"d_h_conf": 0.047339447108292854, "d_expt": 0.6, "iupac": "3-methylpyridine", "calc_s (cal/mol.K)": -36.094575763082, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.01, "calc_vdw": 1.409, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7970, "smiles": "Cc1cccnc1", "d_calc_s (cal/mol.K)": 2.360433748167941, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.982597763762897, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylpyridine", "h_conf": 0.1313866925099502, "expt_h": "Not available", "expt": -4.77, "d_calc_h": 0.7033191405154408, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.221, "h_solv": -14.111936815934797, "d_h_solv": 0.7049287872487875, "d_expt_h": "Not available", "calc_charging": -4.63, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_994483": {"d_h_conf": 0.03125735072550347, "d_expt": 0.6, "iupac": "bromoethane", "calc_s (cal/mol.K)": -27.16288473783092, "d_vdw": 0.019, "d_calc": 0.019, "d_charging": 0.003, "calc_vdw": 1.618, "groups": ["alkyl bromide"], "PubChemID": 6332, "smiles": "CCBr", "d_calc_s (cal/mol.K)": 2.326744588649428, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.611614084584289, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " bromoethane", "h_conf": 0.07387946546774768, "expt_h": "Not available", "expt": -0.74, "d_calc_h": 0.6934586584480725, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.487, "h_solv": -7.690275407421648, "d_h_solv": 0.6942815720633854, "d_expt_h": "Not available", "calc_charging": -1.131, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8765203": {"d_h_conf": 0.0407812611239432, "d_expt": 0.6, "iupac": "isoprene", "calc_s (cal/mol.K)": -30.095773893626454, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.005, "calc_vdw": 2.867, "groups": ["alkene"], "PubChemID": 6557, "smiles": "CC(=C)C=C", "d_calc_s (cal/mol.K)": 2.3765746082761208, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.149054986384726, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isoprene", "h_conf": -0.10213458749847686, "expt_h": "Not available", "expt": 0.68, "d_calc_h": 0.7082341069199856, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.824, "h_solv": -7.054215087813044, "d_h_solv": 0.7094662057274164, "d_expt_h": "Not available", "calc_charging": -1.043, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1827204": {"d_h_conf": 0.05703946199376662, "d_expt": 0.6, "iupac": "hexanal", "calc_s (cal/mol.K)": -35.60924102716882, "d_vdw": 0.026, "d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 2.19, "groups": ["aldehyde"], "PubChemID": 6184, "smiles": "CCCCCC=O", "d_calc_s (cal/mol.K)": 2.3247009016054947, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.476895212250383, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexanal", "h_conf": 0.115713679374081, "expt_h": "Not available", "expt": -2.81, "d_calc_h": 0.6925834832799426, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.86, "h_solv": -13.601214874433468, "d_h_solv": 0.6944862650781873, "d_expt_h": "Not available", "calc_charging": -5.049, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6620221": {"d_h_conf": 0.07142964122841704, "d_expt": 0.3, "iupac": "carbofuran", "calc_s (cal/mol.K)": -57.90241352096939, "d_vdw": 0.037, "d_calc": 0.042, "d_charging": 0.021, "calc_vdw": 0.769, "groups": ["alkyl aryl ether", "carbamic acid ester (urethane)", "aromatic", "heterocyclic"], "PubChemID": 2566, "smiles": "CC1(Cc2cccc(c2O1)OC(=O)NC)C", "d_calc_s (cal/mol.K)": 2.348815188088715, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.38960459127702, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " carbofuran", "h_conf": 0.7874421792427482, "expt_h": "Not available", "expt": -9.61, "d_calc_h": 0.6990386521571412, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -11.126, "h_solv": -29.181727741928913, "d_h_solv": 0.7025002970472177, "d_expt_h": "Not available", "calc_charging": -11.896, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_4561957": {"d_h_conf": 0.053510822277393455, "d_expt": 0.6, "iupac": "2,3-dimethylbutane", "calc_s (cal/mol.K)": -32.59172354171037, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.0, "calc_vdw": 2.455, "groups": [""], "PubChemID": 6589, "smiles": "CC(C)C(C)C", "d_calc_s (cal/mol.K)": 2.342914613553146, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.249222373960947, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dimethylbutane", "h_conf": 0.12836961433358682, "expt_h": "Not available", "expt": 2.34, "d_calc_h": 0.698092487043435, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.468, "h_solv": -7.377029106819494, "d_h_solv": 0.700100649256557, "d_expt_h": "Not available", "calc_charging": 0.013, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8311303": {"d_h_conf": 0.060455701065002906, "d_expt": 0.22, "iupac": "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene", "calc_s (cal/mol.K)": -48.39873844391499, "d_vdw": 0.042, "d_calc": 0.042, "d_charging": 0.005, "calc_vdw": 1.251, "groups": ["aryl chloride", "aromatic"], "PubChemID": 63079, "smiles": "c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3551967547674253, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.135083867053254, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3,3',4',5,6-Hexachlorobiphenyl", "h_conf": 0.2767098601670537, "expt_h": "Not available", "expt": -4.38, "d_calc_h": 0.7009447380684425, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.705, "h_solv": -15.40804137891203, "d_h_solv": 0.7033897455027901, "d_expt_h": "Not available", "calc_charging": -1.956, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_5220185": {"d_h_conf": 0.04984254230936628, "d_expt": 0.6, "iupac": "2-ethylpyrazine", "calc_s (cal/mol.K)": -42.010143432038404, "d_vdw": 0.025, "d_calc": 0.029, "d_charging": 0.014, "calc_vdw": 1.138, "groups": ["aromatic", "heterocyclic"], "PubChemID": 26331, "smiles": "CCc1cnccn1", "d_calc_s (cal/mol.K)": 2.36159660246227, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.33432426426225, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-ethylpyrazine", "h_conf": 0.16303033577566353, "expt_h": "Not available", "expt": -5.45, "d_calc_h": 0.7035125657413056, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.809, "h_solv": -18.516743733849978, "d_h_solv": 0.7051639064888392, "d_expt_h": "Not available", "calc_charging": -6.948, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3999471": {"d_h_conf": 0.03099640809105161, "d_expt": 0.6, "iupac": "1,1-dichloroethane", "calc_s (cal/mol.K)": -31.921169591458373, "d_vdw": 0.02, "d_calc": 0.021, "d_charging": 0.004, "calc_vdw": 1.799, "groups": ["alkyl chloride"], "PubChemID": 6365, "smiles": "CC(Cl)Cl", "d_calc_s (cal/mol.K)": 2.317656486295025, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.330296713693315, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1-dichloroethane", "h_conf": 0.027342373748190735, "expt_h": "Not available", "expt": -0.84, "d_calc_h": 0.6906901092136407, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.187, "h_solv": -9.360075810984688, "d_h_solv": 0.6915120836570935, "d_expt_h": "Not available", "calc_charging": -1.612, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7364468": {"d_h_conf": 0.05772146639995736, "d_expt": 1.37, "iupac": "3,5,5-trimethylcyclohex-2-en-1-one", "calc_s (cal/mol.K)": -44.70512129688595, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.011, "calc_vdw": 1.744, "groups": ["ketone", "alkene"], "PubChemID": 6544, "smiles": "CC1=CC(=O)CC(C1)(C)C", "d_calc_s (cal/mol.K)": 2.3933883587477673, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.416831914666545, "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."], "nickname": " 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available", "expt": -3.35, "d_calc_h": 0.7073241927414703, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.269, "h_solv": -17.20769396529222, "d_h_solv": 0.7100290576081698, "d_expt_h": "Not available", "calc_charging": -5.502, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9073553": {"d_h_conf": 0.033698149140055415, "d_expt": 0.6, "iupac": "methylsulfanylmethane", "calc_s (cal/mol.K)": -27.30944943654985, "d_vdw": 0.018, "d_calc": 0.019, "d_charging": 0.005, "calc_vdw": 2.098, "groups": ["thioether"], "PubChemID": 1068, "smiles": "CSC", "d_calc_s (cal/mol.K)": 2.3513972068647355, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.702312349507338, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methylsulfanylmethane", "h_conf": -0.011816293293117168, "expt_h": "Not available", "expt": -1.61, "d_calc_h": 0.7008115660029632, "expt_reference": 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"10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_766666": {"d_h_conf": 0.02779526657485145, "d_expt": 0.6, "iupac": "1,1,2-trichloroethylene", "calc_s (cal/mol.K)": -33.308180156557455, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.003, "calc_vdw": 1.649, "groups": ["halogen derivative"], "PubChemID": 6575, "smiles": "C(=C(Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3447221768645194, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.112833913677605, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,2-trichloroethylene", "h_conf": 0.06873809893822899, "expt_h": "Not available", "expt": -0.44, "d_calc_h": 0.6987326614942604, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.818, "h_solv": -9.170072548510351, "d_h_solv": 0.699184740457657, "d_expt_h": "Not available", "calc_charging": -0.831, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3266352": {"d_h_conf": 0.06022456078715809, "d_expt": 0.6, "iupac": "N-methyl-N-(2,2,2-trifluoroethyl)aniline", "calc_s (cal/mol.K)": -42.40513194893877, "d_vdw": 0.031, "d_calc": 0.034, "d_charging": 0.014, "calc_vdw": 2.324, "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "aromatic"], "PubChemID": 13238893, "smiles": "CN(CC(F)(F)F)c1ccccc1", "d_calc_s (cal/mol.K)": 2.330377429389728, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.607090090576094, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-methyl-N-(2,2,2-trifluoroethyl)aniline", "h_conf": 0.30694281794482464, "expt_h": "Not available", "expt": -1.92, "d_calc_h": 0.6939696403213436, "expt_reference": "10.1139/v93-262", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.964, "h_solv": -16.9085564702756, "d_h_solv": 0.6965091567737237, "d_expt_h": "Not available", "calc_charging": -6.288, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2197088": {"d_h_conf": 0.08275582090392333, "d_expt": 0.6, "iupac": "decane", "calc_s (cal/mol.K)": -44.15789540636121, "d_vdw": 0.033, "d_calc": 0.033, "d_charging": 0.001, "calc_vdw": 3.325, "groups": [""], "PubChemID": 15600, "smiles": "CCCCCCCCCC", "d_calc_s (cal/mol.K)": 2.401359013658754, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.830676515406594, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " decane", "h_conf": 0.3263104143689138, "expt_h": "Not available", "expt": 3.16, "d_calc_h": 0.7152042737432135, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 3.335, "h_solv": -10.158694543638896, "d_h_solv": 0.7188408012803563, "d_expt_h": "Not available", "calc_charging": 0.01, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4188615": {"d_h_conf": 0.058830295152668854, "d_expt": 0.6, "iupac": "N,N-dimethylbenzamide", "calc_s (cal/mol.K)": -47.32646016635019, "d_vdw": 0.03, "d_calc": 0.034, "d_charging": 0.015, "calc_vdw": 1.402, "groups": ["tertiary carboxylic acid amide", "aromatic"], "PubChemID": 11916, "smiles": "CN(C)C(=O)c1ccccc1", "d_calc_s (cal/mol.K)": 2.343265742744581, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.223384098597307, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N,N-dimethylbenzamide", "h_conf": 0.24595846675903518, "expt_h": "Not available", "expt": -9.29, "d_calc_h": 0.6978168746656009, "expt_reference": "10.1139/v92-210", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.113, "h_solv": -22.460203115861663, "d_h_solv": 0.7001610542777432, "d_expt_h": "Not available", "calc_charging": -9.515, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1770205": {"d_h_conf": 0.18226095062092607, "d_expt": 1.37, "iupac": "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", "calc_s (cal/mol.K)": -57.83721081682879, "d_vdw": 0.041, "d_calc": 0.063, "d_charging": 0.048, "calc_vdw": -0.595, "groups": ["oxo(het)arene", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "PubChemID": 2268, "smiles": "COP(=S)(OC)SCn1c(=O)c2ccccc2nn1", "d_calc_s (cal/mol.K)": 2.3933217641496993, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.350164405037503, "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."], "nickname": " azinphos-methyl", "h_conf": 2.5589186621022217, "expt_h": "Not available", "expt": -10.03, "d_calc_h": 0.7107823521910361, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -14.106, "h_solv": -33.91495048711186, "d_h_solv": 0.7301728235819482, "d_expt_h": "Not available", "calc_charging": -13.511, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3398536": {"d_h_conf": 0.041393293450300114, "d_expt": 0.6, "iupac": "iodobenzene", "calc_s (cal/mol.K)": -34.20910404876238, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.006, "calc_vdw": 1.087, "groups": ["aryl iodide", "aromatic"], "PubChemID": 11575, "smiles": "c1ccc(cc1)I", "d_calc_s (cal/mol.K)": 2.3658899933466953, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.256444372138503, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " iodobenzene", "h_conf": 0.04901571132691371, "expt_h": "Not available", "expt": -1.74, "d_calc_h": 0.7049107711740544, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.057, "h_solv": -11.305943546537252, "d_h_solv": 0.7061481612301022, "d_expt_h": "Not available", "calc_charging": -2.144, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6973347": {"d_h_conf": 0.043244611494548564, "d_expt": 0.6, "iupac": "ethyl acetate", "calc_s (cal/mol.K)": -37.57320361942137, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.011, "calc_vdw": 1.775, "groups": ["carboxylic acid ester"], "PubChemID": 8857, "smiles": "CCOC(=O)C", "d_calc_s (cal/mol.K)": 2.3486627459744844, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.947450659130482, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl acetate", "h_conf": 0.09545027856779356, "expt_h": "Not available", "expt": -2.94, "d_calc_h": 0.6998073886509689, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.745, "h_solv": -15.05038103295141, "d_h_solv": 0.7011595506334679, "d_expt_h": "Not available", "calc_charging": -5.52, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5263791": {"d_h_conf": 0.06141410041786188, "d_expt": 0.6, "iupac": "1-ethylnaphthalene", "calc_s (cal/mol.K)": -44.550941153333056, "d_vdw": 0.032, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.698, "groups": ["aromatic"], "PubChemID": 14315, "smiles": "CCc1cccc2c1cccc2", "d_calc_s (cal/mol.K)": 2.391234889889929, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.24386310486625, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-ethylnaphthalene", "h_conf": 0.07372743434053337, "expt_h": "Not available", "expt": -2.4, "d_calc_h": 0.7121825411891654, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.961, "h_solv": -16.318300875607253, "d_h_solv": 0.7147064348857411, "d_expt_h": "Not available", "calc_charging": -4.659, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2489709": {"d_h_conf": 0.04288328572406539, "d_expt": 0.6, "iupac": "1,2-dichlorobenzene", "calc_s (cal/mol.K)": -32.93613765971414, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.005, "calc_vdw": 1.394, "groups": ["aryl chloride", "aromatic"], "PubChemID": 7239, "smiles": "c1ccc(c(c1)Cl)Cl", "d_calc_s (cal/mol.K)": 2.375860034621025, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.37290944324377, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2-dichlorobenzene", "h_conf": 0.13113856809289257, "expt_h": "Not available", "expt": -1.36, "d_calc_h": 0.7078853517974187, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.553, "h_solv": -10.510926291390428, "d_h_solv": 0.7091791341902652, "d_expt_h": "Not available", "calc_charging": -1.948, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1855337": {"d_h_conf": 0.04311025044627134, "d_expt": 0.6, "iupac": "1,2,3,5-tetrachlorobenzene", "calc_s (cal/mol.K)": 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"d_calc": 0.027, "d_charging": 0.01, "calc_vdw": 1.64, "groups": ["aromatic", "heterocyclic"], "PubChemID": 10823, "smiles": "CCc1cccnc1", "d_calc_s (cal/mol.K)": 2.362626331933461, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.413712237521395, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-ethylpyridine", "h_conf": 0.1847667482125719, "expt_h": "Not available", "expt": -4.59, "d_calc_h": 0.7038994015215223, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.965, "h_solv": -14.612614076501089, "d_h_solv": 0.7055827728883074, "d_expt_h": "Not available", "calc_charging": -4.605, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2310185": {"d_h_conf": 0.03169283775998346, "d_expt": 0.6, "iupac": "ethanol", "calc_s (cal/mol.K)": -29.682954330679756, "d_vdw": 0.016, "d_calc": 0.02, "d_charging": 0.011, "calc_vdw": 1.779, "groups": ["primary 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"expt_s (cal/K.mol)": "Not available", "calc_h": -13.658901982436873, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butyl nitrate", "h_conf": 0.05327077133613559, "expt_h": "Not available", "expt": -2.09, "d_calc_h": 0.7061736248750484, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.938, "h_solv": -13.727197033591333, "d_h_solv": 0.7078190735193434, "d_expt_h": "Not available", "calc_charging": -2.661, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_8798016": {"d_h_conf": 0.04331077162467371, "d_expt": 0.6, "iupac": "pyridine-4-carbaldehyde", "calc_s (cal/mol.K)": -39.23719825841454, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.013, "calc_vdw": 0.812, "groups": ["aldehyde", "aromatic", "heterocyclic"], "PubChemID": 13389, "smiles": "c1cnccc1C=O", "d_calc_s (cal/mol.K)": 2.352728397143843, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.036570660746293, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyridine-4-carbaldehyde", "h_conf": 0.20472980195332438, "expt_h": "Not available", "expt": -7.0, "d_calc_h": 0.70094615294227, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.338, "h_solv": -19.227192973701936, "d_h_solv": 0.7021287731880763, "d_expt_h": "Not available", "calc_charging": -8.15, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3709920": {"d_h_conf": 0.06799289605477463, "d_expt": 0.6, "iupac": "non-1-ene", "calc_s (cal/mol.K)": -39.47233949742154, "d_vdw": 0.031, "d_calc": 0.031, "d_charging": 0.003, "calc_vdw": 3.338, "groups": ["alkene"], "PubChemID": 31285, "smiles": "CCCCCCCC=C", "d_calc_s (cal/mol.K)": 2.3833776366134756, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.773678021156229, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " non-1-ene", "h_conf": 0.23538182463705487, "expt_h": "Not available", "expt": 2.06, "d_calc_h": 0.7099275350436305, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.995, "h_solv": -9.008355189017195, "d_h_solv": 0.712222395224523, "d_expt_h": "Not available", "calc_charging": -0.343, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2126135": {"d_h_conf": 0.05437470329917449, "d_expt": 0.1, "iupac": "2-ethylphenol", "calc_s (cal/mol.K)": -39.7841220265301, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.016, "calc_vdw": 1.702, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 6997, "smiles": "CCc1ccccc1O", "d_calc_s (cal/mol.K)": 2.389719012287284, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.629635982209948, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-ethylphenol", "h_conf": 0.26519066661898455, "expt_h": "Not available", "expt": -5.66, "d_calc_h": 0.7118200130893433, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.768, "h_solv": -16.893820936174432, "d_h_solv": 0.7138546986712757, "d_expt_h": "Not available", "calc_charging": -6.469, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2008055": {"d_h_conf": 0.029190276715751494, "d_expt": 0.6, "iupac": "ethane", "calc_s (cal/mol.K)": -27.08227192869159, "d_vdw": 0.015, "d_calc": 0.015, "d_charging": 0.0, "calc_vdw": 2.451, "groups": [""], "PubChemID": 6324, "smiles": "CC", "d_calc_s (cal/mol.K)": 2.406777955306641, "expt_s (cal/K.mol)": "Not available", "calc_h": -5.609579375539397, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethane", "h_conf": 0.03641742974688326, "expt_h": "Not available", "expt": 1.83, "d_calc_h": 0.7174240534850755, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.465, "h_solv": -5.65648360528141, "d_h_solv": 0.7180744744276223, "d_expt_h": "Not available", "calc_charging": 0.014, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7943327": {"d_h_conf": 0.051383006379480116, "d_expt": 0.6, "iupac": "ethyl propanoate", "calc_s (cal/mol.K)": -39.49593233323095, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.011, "calc_vdw": 1.975, "groups": ["carboxylic acid ester"], "PubChemID": 7749, "smiles": "CCC(=O)OCC", "d_calc_s (cal/mol.K)": 2.357897353555295, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.996712225152805, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethyl propanoate", "h_conf": 0.22535582139724245, "expt_h": "Not available", "expt": -2.68, "d_calc_h": 0.7024884176793545, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.221, "h_solv": -15.22340742887009, "d_h_solv": 0.7043431448878192, "d_expt_h": "Not available", "calc_charging": -5.197, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5520946": {"d_h_conf": 0.043271414236347575, "d_expt": 0.6, "iupac": "benzenethiol", "calc_s (cal/mol.K)": -36.27375974478714, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.008, "calc_vdw": 1.757, "groups": ["thiol (sulfanyl)", "arylthiol (thiophenol)", "aromatic"], "PubChemID": 7969, "smiles": "c1ccc(cc1)S", "d_calc_s (cal/mol.K)": 2.370919867899162, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.316021467908286, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " benzenethiol", "h_conf": 0.1203118921205756, "expt_h": "Not available", "expt": -2.55, "d_calc_h": 0.7064475428745931, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.501, "h_solv": -12.448225501039579, "d_h_solv": 0.7077801547558813, "d_expt_h": "Not available", "calc_charging": -3.258, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1849020": {"d_h_conf": 0.1963246894404957, "d_expt": 0.83, "iupac": "4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane", "calc_s (cal/mol.K)": -59.089825339423385, "d_vdw": 0.045, "d_calc": 0.053, "d_charging": 0.028, "calc_vdw": 2.687, "groups": ["aryl chloride", "thiophosphoric acid ester", "aromatic"], "PubChemID": 13081, "smiles": "CCOP(=S)(OCC)SCSc1ccc(cc1)Cl", "d_calc_s (cal/mol.K)": 2.35673656268349, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.641631424949082, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization."], "nickname": " carbophenothion", "h_conf": 2.153223155682559, "expt_h": "Not available", "expt": -6.5, "d_calc_h": 0.7006593249101313, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.024, "h_solv": -26.79748982601745, "d_h_solv": 0.7190652315337953, "d_expt_h": "Not available", "calc_charging": -9.711, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3395921": {"d_h_conf": 0.04654897942921792, "d_expt": 0.6, "iupac": "tetrahydropyran", "calc_s (cal/mol.K)": -37.9505267732869, "d_vdw": 0.022, "d_calc": 0.024, "d_charging": 0.008, "calc_vdw": 1.023, "groups": ["dialkyl ether", "heterocyclic"], "PubChemID": 8894, "smiles": "C1CCOCC1", "d_calc_s (cal/mol.K)": 2.360059976398259, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.12394955745549, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " tetrahydropyran", "h_conf": 0.15351269662568223, "expt_h": "Not available", "expt": -3.12, "d_calc_h": 0.7032424695581673, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.809, "h_solv": -13.284524617893462, "d_h_solv": 0.7047312037892386, "d_expt_h": "Not available", "calc_charging": -2.832, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2146331": {"d_h_conf": 0.01685446318897231, "d_expt": 0.6, "iupac": "formaldehyde", "calc_s (cal/mol.K)": -23.64917551396143, "d_vdw": 0.012, "d_calc": 0.015, "d_charging": 0.009, "calc_vdw": 1.752, "groups": ["aldehyde"], "PubChemID": 712, "smiles": "C=O", "d_calc_s (cal/mol.K)": 2.3789742100280997, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.2060016794876, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.\n"], "nickname": " formaldehyde", "h_conf": 0.050894215183861925, "expt_h": "Not available", "expt": -2.75, "d_calc_h": 0.7091325339281449, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.155, "h_solv": -10.266004691374405, "d_h_solv": 0.7094439195114092, "d_expt_h": "Not available", "calc_charging": -4.907, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5390332": {"d_h_conf": 0.05149324370926985, "d_expt": 0.6, "iupac": "methyl butanoate", "calc_s (cal/mol.K)": -37.3621494363274, "d_vdw": 0.025, "d_calc": 0.027, "d_charging": 0.011, "calc_vdw": 1.82, "groups": ["carboxylic acid ester"], "PubChemID": 12180, "smiles": "CCCC(=O)OC", "d_calc_s (cal/mol.K)": 2.3617645989252507, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.691524854441013, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl butanoate", "h_conf": 0.1761084213513463, "expt_h": "Not available", "expt": -2.83, "d_calc_h": 0.7036422868159735, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.552, "h_solv": -14.858403803176051, "d_h_solv": 0.7053009317335517, "d_expt_h": "Not available", "calc_charging": -5.372, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6416775": {"d_h_conf": 0.06224409832733749, "d_expt": 0.6, "iupac": "propylcyclopentane", "calc_s (cal/mol.K)": -37.36781267775796, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.001, "calc_vdw": 2.094, "groups": [""], "PubChemID": 16270, "smiles": "CCCC1CCCC1", "d_calc_s (cal/mol.K)": 2.348374449478693, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.039213349873535, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propylcyclopentane", "h_conf": 0.1182326542566695, "expt_h": "Not available", "expt": 2.13, "d_calc_h": 0.6996077523354609, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.102, "h_solv": -9.155396344905942, "d_h_solv": 0.7018129613868764, "d_expt_h": "Not available", "calc_charging": 0.007, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6456034": {"d_h_conf": 0.0629526662371597, "d_expt": 0.6, "iupac": "isobutyl 2-methylpropanoate", "calc_s (cal/mol.K)": -44.05767384096053, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 2.585, "groups": ["carboxylic acid ester"], "PubChemID": 7351, "smiles": "CC(C)COC(=O)C(C)C", "d_calc_s (cal/mol.K)": 2.3645867614771054, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.715795455682382, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isobutyl 2-methylpropanoate", "h_conf": 0.28775724714917883, "expt_h": "Not available", "expt": -1.69, "d_calc_h": 0.7042287806813089, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.58, "h_solv": -16.00432489962712, "d_h_solv": 0.7067876077234866, "d_expt_h": "Not available", "calc_charging": -5.165, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4613090": {"d_h_conf": 0.05975805737796596, "d_expt": 0.12, "iupac": "1-benzylimidazole", "calc_s (cal/mol.K)": -49.44373094360222, "d_vdw": 0.03, "d_calc": 0.034, "d_charging": 0.016, "calc_vdw": 0.918, "groups": ["aromatic", "heterocyclic"], "PubChemID": 77918, "smiles": "c1ccc(cc1)Cn2ccnc2", "d_calc_s (cal/mol.K)": 2.3814413825431164, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.738648380835002, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-benzylimidazole", "h_conf": 0.49725016477067013, "expt_h": "Not available", "expt": -7.63, "d_calc_h": 0.7092122271696203, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.997, "h_solv": -23.233589264145824, "d_h_solv": 0.7116373717428898, "d_expt_h": "Not available", "calc_charging": -8.914, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_9617923": {"d_h_conf": 0.07942692855042033, "d_expt": 0.6, "iupac": "decan-2-one", "calc_s (cal/mol.K)": -50.38256922576427, "d_vdw": 0.033, "d_calc": 0.035, "d_charging": 0.011, "calc_vdw": 2.802, "groups": ["ketone"], "PubChemID": 12741, "smiles": "CCCCCCCCC(=O)C", "d_calc_s (cal/mol.K)": 2.3581390416729273, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.594563014661617, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " decan-2-one", "h_conf": 0.26889506482503733, "expt_h": "Not available", "expt": -2.34, "d_calc_h": 0.7022074469712656, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.573, "h_solv": -17.87045442931766, "d_h_solv": 0.705747185033027, "d_expt_h": "Not available", "calc_charging": -5.374, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7142697": {"d_h_conf": 0.06120697245202006, "d_expt": 0.6, "iupac": "pentan-1-amine", "calc_s (cal/mol.K)": -41.090720963564145, "d_vdw": 0.024, "d_calc": 0.028, "d_charging": 0.014, "calc_vdw": 2.095, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8060, "smiles": "CCCCCN", "d_calc_s (cal/mol.K)": 2.372119230227773, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.086198455286649, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentan-1-amine", "h_conf": 0.5263719411396979, "expt_h": "Not available", "expt": -4.09, "d_calc_h": 0.7066928696042893, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.835, "h_solv": -15.623353400252759, "d_h_solv": 0.7087660887009727, "d_expt_h": "Not available", "calc_charging": -4.93, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_900088": {"d_h_conf": 0.04848620113054629, "d_expt": 0.6, "iupac": "2,3-dimethylbuta-1,3-diene", "calc_s (cal/mol.K)": -31.65555196501047, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.005, "calc_vdw": 2.951, "groups": ["alkene"], "PubChemID": 10566, "smiles": "CC(=C)C(=C)C", "d_calc_s (cal/mol.K)": 2.334461406411241, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.576102818367872, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3-dimethylbuta-1,3-diene", "h_conf": -0.16262437317282347, "expt_h": "Not available", "expt": 0.4, "d_calc_h": 0.6955705418506356, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.862, "h_solv": -7.412829914470942, "d_h_solv": 0.6972348453878529, "d_expt_h": "Not available", "calc_charging": -1.089, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_718988": {"d_h_conf": 0.06953253325381054, "d_expt": 0.6, "iupac": "heptan-1-amine", "calc_s (cal/mol.K)": -47.097341500038546, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.013, "calc_vdw": 2.387, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8127, "smiles": "CCCCCCCN", "d_calc_s (cal/mol.K)": 2.3674460684093717, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.59607236823649, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptan-1-amine", "h_conf": 0.5412331228514226, "expt_h": "Not available", "expt": -3.79, "d_calc_h": 0.7051729810912258, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.554, "h_solv": -17.14437946493625, "d_h_solv": 0.707782407270271, "d_expt_h": "Not available", "calc_charging": -4.94, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1075836": {"d_h_conf": 0.04346432914161991, "d_expt": 0.6, "iupac": "methyl propanoate", "calc_s (cal/mol.K)": -35.22941864797771, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.011, "calc_vdw": 1.698, "groups": ["carboxylic acid ester"], "PubChemID": 11124, "smiles": "CCC(=O)OC", "d_calc_s (cal/mol.K)": 2.33316345427108, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.155651169894554, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl propanoate", "h_conf": 0.19395194926771395, "expt_h": "Not available", "expt": -2.93, "d_calc_h": 0.6951833074069659, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.652, "h_solv": -14.362957545463406, "d_h_solv": 0.6965956290572091, "d_expt_h": "Not available", "calc_charging": -5.351, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1987439": {"d_h_conf": 0.05338258545829494, "d_expt": 0.6, "iupac": "mesitylene", "calc_s (cal/mol.K)": -44.8187574690391, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.009, "calc_vdw": 2.485, "groups": ["aromatic"], "PubChemID": 7947, "smiles": "Cc1cc(cc(c1)C)C", "d_calc_s (cal/mol.K)": 2.3908628446431646, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.915712539394008, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " mesitylene", "h_conf": 0.11136425843355742, "expt_h": "Not available", "expt": -0.9, "d_calc_h": 0.7122041958902045, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.553, "h_solv": -14.029483846348088, "d_h_solv": 0.7141853090864437, "d_expt_h": "Not available", "calc_charging": -3.038, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5708811": {"d_h_conf": 0.05619776379206755, "d_expt": 1.93, "iupac": "dicamba", "calc_s (cal/mol.K)": -46.020781246681224, "d_vdw": 0.033, "d_calc": 0.038, "d_charging": 0.018, "calc_vdw": 0.535, "groups": ["alkyl aryl ether", "aryl chloride", "carboxylic acid", "aromatic"], "PubChemID": 3030, "smiles": "COc1c(ccc(c1C(=O)O)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3850722672114695, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.379095928698007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dicamba", "h_conf": 0.68356777693911, "expt_h": "Not available", "expt": -9.86, "d_calc_h": 0.7100932555128079, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.658, "h_solv": -23.066887301608755, "d_h_solv": 0.7122280138110709, "d_expt_h": "Not available", "calc_charging": -9.193, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3325209": {"d_h_conf": 0.06713453326410698, "d_expt": 0.6, "iupac": "trimethoxymethylbenzene", "calc_s (cal/mol.K)": -52.52069851020484, "d_vdw": 0.034, "d_calc": 0.038, "d_charging": 0.018, "calc_vdw": 1.895, "groups": ["orthocarboxylic acid derivative", "orthoester", "aromatic"], "PubChemID": 69720, "smiles": "COC(c1ccccc1)(OC)OC", "d_calc_s (cal/mol.K)": 2.337712627864648, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.218046260817573, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " trimethoxymethylbenzene", "h_conf": 0.6539199525926944, "expt_h": "Not available", "expt": -4.04, "d_calc_h": 0.6959523647474416, "expt_reference": "10.1139/v80-201", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.559, "h_solv": -21.876641682430165, "d_h_solv": 0.6990320682109984, "d_expt_h": "Not available", "calc_charging": -7.454, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4043951": {"d_h_conf": 0.04616386849559145, "d_expt": 0.6, "iupac": "pent-1-ene", "calc_s (cal/mol.K)": -30.87580138784104, "d_vdw": 0.022, "d_calc": 0.022, "d_charging": 0.002, "calc_vdw": 2.857, "groups": ["alkene"], "PubChemID": 8004, "smiles": "CCCC=C", "d_calc_s (cal/mol.K)": 2.3354786532216103, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.673620183784806, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pent-1-ene", "h_conf": 0.11623815802681453, "expt_h": "Not available", "expt": 1.68, "d_calc_h": 0.6959753338021581, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.532, "h_solv": -6.788276058485722, "d_h_solv": 0.6974941919611283, "d_expt_h": "Not available", "calc_charging": -0.325, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7768165": {"d_h_conf": 0.03210721863166473, "d_expt": 0.6, "iupac": "1-bromo-2-chloro-ethane", "calc_s (cal/mol.K)": -29.810459193649287, "d_vdw": 0.021, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 1.311, "groups": ["alkyl chloride", "alkyl bromide"], "PubChemID": 7849, "smiles": "C(CBr)Cl", "d_calc_s (cal/mol.K)": 2.342471044414811, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.687988408586534, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-bromo-2-chloro-ethane", "h_conf": 0.10832327912860851, "expt_h": "Not available", "expt": -1.95, "d_calc_h": 0.6980289205577859, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.8, "h_solv": -9.8009783025607, "d_h_solv": 0.6988421146484285, "d_expt_h": "Not available", "calc_charging": -2.112, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2178600": {"d_h_conf": 0.05265936493188606, "d_expt": 0.2, "iupac": "1-chloro-pentane", "calc_s (cal/mol.K)": -33.292240328237504, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.004, "calc_vdw": 2.298, "groups": ["alkyl chloride"], "PubChemID": 10977, "smiles": "CCCCCCl", "d_calc_s (cal/mol.K)": 2.381656548274862, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.842081453864012, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " 1-chloro-pentane", "h_conf": 0.14803005577095346, "expt_h": "Not available", "expt": -0.1, "d_calc_h": 0.709650678908686, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.084, "h_solv": -9.002620798650694, "d_h_solv": 0.7111912650192066, "d_expt_h": "Not available", "calc_charging": -1.214, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_5973402": {"d_h_conf": 0.04962513482529977, "d_expt": 0.6, "iupac": "3-methylbutan-1-ol", "calc_s (cal/mol.K)": -40.84392664048753, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.012, "calc_vdw": 1.917, "groups": ["primary alcohol"], "PubChemID": 31260, "smiles": "CC(C)CCO", "d_calc_s (cal/mol.K)": 2.3529996713555064, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.414616727861358, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-methylbutan-1-ol", "h_conf": 0.04502194628437246, "expt_h": "Not available", "expt": -4.42, "d_calc_h": 0.7010270933221177, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.237, "h_solv": -15.468839431075018, "d_h_solv": 0.7026550578849271, "d_expt_h": "Not available", "calc_charging": -5.154, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6235784": {"d_h_conf": 0.0464245533198018, "d_expt": 0.6, "iupac": "2-chlorobutane", "calc_s (cal/mol.K)": -31.062413530709165, "d_vdw": 0.023, "d_calc": 0.023, "d_charging": 0.004, "calc_vdw": 2.263, "groups": ["alkyl chloride"], "PubChemID": 6563, "smiles": "CC[C@H](C)Cl", "d_calc_s (cal/mol.K)": 2.372932114405095, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.334258594180938, "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"], "nickname": " 2-chlorobutane", "h_conf": 0.02628708461983406, "expt_h": "Not available", "expt": 0.0, "d_calc_h": 0.7071157540518842, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.927, "h_solv": -8.363909265036035, "d_h_solv": 0.7085001847569748, "d_expt_h": "Not available", "calc_charging": -1.336, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9478823": {"d_h_conf": 0.05497567031442444, "d_expt": 0.6, "iupac": "o-xylene", "calc_s (cal/mol.K)": -36.94963276617662, "d_vdw": 0.026, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 2.093, "groups": ["aromatic"], "PubChemID": 7237, "smiles": "Cc1ccccc1C", "d_calc_s (cal/mol.K)": 2.3563133694874643, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.867533009235558, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " o-xylene", "h_conf": 0.12657098711557227, "expt_h": "Not available", "expt": -0.9, "d_calc_h": 0.7019766299005489, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.851, "h_solv": -11.994765346446288, "d_h_solv": 0.7040772362516877, "d_expt_h": "Not available", "calc_charging": -2.943, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8048190": {"d_h_conf": 0.03318604653443675, "d_expt": 0.6, "iupac": "acetamide", "calc_s (cal/mol.K)": -33.68510225654178, "d_vdw": 0.017, "d_calc": 0.022, "d_charging": 0.014, "calc_vdw": 1.143, "groups": ["primary carboxylic acid amide"], "PubChemID": 178, "smiles": "CC(=O)N", "d_calc_s (cal/mol.K)": 2.3630098269939404, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.86321323778793, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetamide", "h_conf": 0.23049026354428445, "expt_h": "Not available", "expt": -9.71, "d_calc_h": 0.7041878054109599, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.82, "h_solv": -19.10403844095238, "d_h_solv": 0.7049366471573152, "d_expt_h": "Not available", "calc_charging": -9.962, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4149784": {"d_h_conf": 0.06165747148675172, "d_expt": 0.12, "iupac": "2,7-dichlorodibenzo-p-dioxin", "calc_s (cal/mol.K)": -46.40842527041165, "d_vdw": 0.036, "d_calc": 0.036, "d_charging": 0.007, "calc_vdw": -0.17, "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "PubChemID": 36613, "smiles": "c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl", "d_calc_s (cal/mol.K)": 2.3822803647398287, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.15767199437323, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,7-dichlorodibenzo-p-dioxin", "h_conf": 0.23748356519354583, "expt_h": "Not available", "expt": -3.67, "d_calc_h": 0.7093639838118942, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.321, "h_solv": -17.397293620130267, "d_h_solv": 0.711936493643028, "d_expt_h": "Not available", "calc_charging": -3.151, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_6201330": {"d_h_conf": 0.06601932673927637, "d_expt": 0.22, "iupac": "propyl paraben", "calc_s (cal/mol.K)": -48.55546168345949, "d_vdw": 0.033, "d_calc": 0.037, "d_charging": 0.018, "calc_vdw": 1.217, "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "PubChemID": 7175, "smiles": "CCCOC(=O)c1ccc(cc1)O", "d_calc_s (cal/mol.K)": 2.3539771181835887, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.421810900923447, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propyl paraben", "h_conf": 0.4950836758040033, "expt_h": "Not available", "expt": -9.37, "d_calc_h": 0.7008623032851973, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.945, "h_solv": -23.91799680334045, "d_h_solv": 0.703787501462429, "d_expt_h": "Not available", "calc_charging": -10.162, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_8057732": {"d_h_conf": 0.04480699233039552, "d_expt": 0.6, "iupac": "3-chlorophenol", "calc_s (cal/mol.K)": -36.27962476376947, "d_vdw": 0.024, "d_calc": 0.03, "d_charging": 0.018, "calc_vdw": 1.151, "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "PubChemID": 7933, "smiles": "c1cc(cc(c1)Cl)O", "d_calc_s (cal/mol.K)": 2.380328442036854, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.834770123317867, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-chlorophenol", "h_conf": 0.23528067327835395, "expt_h": "Not available", "expt": -6.62, "d_calc_h": 0.709060566215065, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.018, "h_solv": -16.08606455634355, "d_h_solv": 0.7102176391747734, "d_expt_h": "Not available", "calc_charging": -6.169, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7676709": {"d_h_conf": 0.06544168862639499, "d_expt": 0.1, "iupac": "6-isopropyl-3-methyl-1-cyclohex-2-enone", "calc_s (cal/mol.K)": -47.23463052586659, "d_vdw": 0.031, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.811, "groups": ["ketone", "alkene"], "PubChemID": 61362, "smiles": "CC1=CC(=O)[C@@H](CC1)C(C)C", "d_calc_s (cal/mol.K)": 2.3972406707191984, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.908005091287123, "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"], "nickname": " d-piperitone", "h_conf": 0.24426128407818726, "expt_h": "Not available", "expt": -4.51, "d_calc_h": 0.7139750811844201, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.825, "h_solv": -18.1599534017658, "d_h_solv": 0.7164227744307801, "d_expt_h": "Not available", "calc_charging": -5.637, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_3715043": {"d_h_conf": 0.06243153089398092, "d_expt": 0.6, "iupac": "1,4-dimethylnaphthalene", "calc_s (cal/mol.K)": -43.02983808828691, "d_vdw": 0.032, "d_calc": 0.033, "d_charging": 0.011, "calc_vdw": 1.575, "groups": ["aromatic"], "PubChemID": 11304, "smiles": "Cc1ccc(c2c1cccc2)C", "d_calc_s (cal/mol.K)": 2.3690154088268685, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.910346226022739, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dimethylnaphthalene", "h_conf": 0.19592448984706531, "expt_h": "Not available", "expt": -2.82, "d_calc_h": 0.7055506280743815, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.081, "h_solv": -16.118075053147717, "d_h_solv": 0.708142806386886, "d_expt_h": "Not available", "calc_charging": -4.656, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7017274": {"d_h_conf": 0.061706734156365614, "d_expt": 0.6, "iupac": "phenanthrene", "calc_s (cal/mol.K)": -44.65921491136995, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.012, "calc_vdw": 0.733, "groups": ["aromatic"], "PubChemID": 995, "smiles": "c1ccc2c(c1)ccc3c2cccc3", "d_calc_s (cal/mol.K)": 2.3493378861896907, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.57914492582495, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " phenanthrene", "h_conf": 0.2011406503323966, "expt_h": "Not available", "expt": -3.88, "d_calc_h": 0.69962942632657, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.264, "h_solv": -18.776792326365047, "d_h_solv": 0.7021956993077862, "d_expt_h": "Not available", "calc_charging": -5.997, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7015518": {"d_h_conf": 0.032613262627351154, "d_expt": 0.6, "iupac": "methoxymethane", "calc_s (cal/mol.K)": -28.511549438066268, "d_vdw": 0.016, "d_calc": 0.018, "d_charging": 0.007, "calc_vdw": 1.847, "groups": ["dialkyl ether"], "PubChemID": 8254, "smiles": "COC", "d_calc_s (cal/mol.K)": 2.357965330860304, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.353718464959456, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methoxymethane", "h_conf": 0.03934818379569446, "expt_h": "Not available", "expt": -1.91, "d_calc_h": 0.7027968936211448, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.853, "h_solv": -9.392849750111287, "d_h_solv": 0.70364006093947, "d_expt_h": "Not available", "calc_charging": -2.701, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4780078": {"d_h_conf": 0.05193868003926373, "d_expt": 0.6, "iupac": "2,4-dimethylphenol", "calc_s (cal/mol.K)": -41.5229483209917, "d_vdw": 0.028, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": 1.686, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 7771, "smiles": "Cc1ccc(c(c1)C)O", "d_calc_s (cal/mol.K)": 2.349627525850187, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.360067041903676, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,4-dimethylphenol", "h_conf": 0.20944223511138105, "expt_h": "Not available", "expt": -6.01, "d_calc_h": 0.6998552126903096, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.98, "h_solv": -17.555619038950116, "d_h_solv": 0.7013663881576606, "d_expt_h": "Not available", "calc_charging": -6.666, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9624458": {"d_h_conf": 0.04078433405580273, "d_expt": 0.6, "iupac": "1,3-dichloropropane", "calc_s (cal/mol.K)": -34.62601506157663, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.006, "calc_vdw": 1.796, "groups": ["alkyl chloride"], "PubChemID": 8881, "smiles": "C(CCl)CCl", "d_calc_s (cal/mol.K)": 2.3550818352809677, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.73974639060907, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,3-dichloropropane", "h_conf": 0.1391505860281636, "expt_h": "Not available", "expt": -1.89, "d_calc_h": 0.701790857426652, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.416, "h_solv": -10.87927545274097, "d_h_solv": 0.7029996274125953, "d_expt_h": "Not available", "calc_charging": -2.212, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8713762": {"d_h_conf": 0.07789771970500815, "d_expt": 1.36, "iupac": "N,N-dipropyl(propylsulfanyl)formamide", "calc_s (cal/mol.K)": -59.280277352476034, "d_vdw": 0.038, "d_calc": 0.04, "d_charging": 0.014, "calc_vdw": 2.659, "groups": ["thiocarbamic acid ester"], "PubChemID": 16003, "smiles": "CCCN(CCC)C(=O)SCCC", "d_calc_s (cal/mol.K)": 2.3738658931364918, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.243414692640727, "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."], "nickname": " vernolate", "h_conf": 0.3646176256146905, "expt_h": "Not available", "expt": -4.13, "d_calc_h": 0.7066368983296109, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.569, "h_solv": -22.61384986768662, "d_h_solv": 0.7103752352344924, "d_expt_h": "Not available", "calc_charging": -7.228, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1893815": {"d_h_conf": 0.03284867934091994, "d_expt": 0.1, "iupac": "1,1,1,2-tetrachloroethane", "calc_s (cal/mol.K)": -32.64536188070405, "d_vdw": 0.025, "d_calc": 0.025, "d_charging": 0.004, "calc_vdw": 1.361, "groups": ["alkyl chloride"], "PubChemID": 12418, "smiles": "C(C(Cl)(Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3646498523805337, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.82421464473191, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,1,2-tetrachloroethane", "h_conf": 0.07843453115794308, "expt_h": "Not available", "expt": -1.43, "d_calc_h": 0.7045769644483814, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.091, "h_solv": -9.920796373732408, "d_h_solv": 0.7051501794083875, "d_expt_h": "Not available", "calc_charging": -1.452, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_1743409": {"d_h_conf": 0.06578621300971196, "d_expt": 0.6, "iupac": "diethyl butanedioate", "calc_s (cal/mol.K)": -52.52228021238206, "d_vdw": 0.032, "d_calc": 0.053, "d_charging": 0.042, "calc_vdw": 1.713, "groups": ["carboxylic acid ester"], "PubChemID": 31249, "smiles": "CCOC(=O)CCC(=O)OCC", "d_calc_s (cal/mol.K)": 2.347032258029306, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.34251784532171, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diethyl butanedioate", "h_conf": 0.7387974134984716, "expt_h": "Not available", "expt": -5.71, "d_calc_h": 0.697757686308288, "expt_reference": "10.1139/v91-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.683, "h_solv": -25.087679110094975, "d_h_solv": 0.7005066537227272, "d_expt_h": "Not available", "calc_charging": -10.397, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1520842": {"d_h_conf": 0.04367942503672736, "d_expt": 0.6, "iupac": "4-methylpyridine", "calc_s (cal/mol.K)": -39.30721881091322, "d_vdw": 0.023, "d_calc": 0.025, "d_charging": 0.01, "calc_vdw": 1.411, "groups": ["aromatic", "heterocyclic"], "PubChemID": 7963, "smiles": "Cc1ccncc1", "d_calc_s (cal/mol.K)": 2.348464322514167, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.062447288473777, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylpyridine", "h_conf": 0.00882618108872489, "expt_h": "Not available", "expt": -4.93, "d_calc_h": 0.6997481909547856, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.343, "h_solv": -15.05986765548593, "d_h_solv": 0.7009348868674965, "d_expt_h": "Not available", "calc_charging": -4.754, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8809190": {"d_h_conf": 0.06309639886237572, "d_expt": 0.6, "iupac": "butylbenzene", "calc_s (cal/mol.K)": -46.63515322490506, "d_vdw": 0.03, "d_calc": 0.032, "d_charging": 0.01, "calc_vdw": 2.586, "groups": ["aromatic"], "PubChemID": 7705, "smiles": "CCCCc1ccccc1", "d_calc_s (cal/mol.K)": 2.3850586681601222, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.131270934005443, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " butylbenzene", "h_conf": 0.18533979564782466, "expt_h": "Not available", "expt": -0.4, "d_calc_h": 0.7103848710907625, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.227, "h_solv": -14.306434161645425, "d_h_solv": 0.7127030140593203, "d_expt_h": "Not available", "calc_charging": -2.813, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2099370": {"d_h_conf": 0.23655509368067013, "d_expt": 0.18, "iupac": "ketoprofen", "calc_s (cal/mol.K)": -48.18439000998222, "d_vdw": 0.04, "d_calc": 0.057, "d_charging": 0.041, "calc_vdw": 1.285, "groups": ["ketone", "carboxylic acid", "aromatic"], "PubChemID": 3825, "smiles": "C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O", "d_calc_s (cal/mol.K)": 2.4562441505506314, "expt_s (cal/K.mol)": "Not available", "calc_h": -31.6081758814762, "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"], "nickname": " ketoprofen", "h_conf": 6.453536592223272, "expt_h": "Not available", "expt": -10.78, "d_calc_h": 0.7301075589478838, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -17.242, "h_solv": -38.0515693048697, "d_h_solv": 0.7005358164205574, "d_expt_h": "Not available", "calc_charging": -18.527, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3144334": {"d_h_conf": 0.05131680570814478, "d_expt": 0.6, "iupac": "2,5-dimethylphenol", "calc_s (cal/mol.K)": -42.51413036148133, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.016, "calc_vdw": 1.695, "groups": ["phenol or hydroxyhetarene", "aromatic"], "PubChemID": 7267, "smiles": "Cc1ccc(c(c1)O)C", "d_calc_s (cal/mol.K)": 2.3413921462069576, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.689587967275656, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,5-dimethylphenol", "h_conf": 0.17245920750558305, "expt_h": "Not available", "expt": -5.91, "d_calc_h": 0.697397418178794, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.014, "h_solv": -17.86874345049765, "d_h_solv": 0.699261113672417, "d_expt_h": "Not available", "calc_charging": -6.709, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6060301": {"d_h_conf": 0.06751702212626075, "d_expt": 0.6, "iupac": "hexan-1-amine", "calc_s (cal/mol.K)": -46.20992771593987, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.013, "calc_vdw": 2.206, "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "PubChemID": 8102, "smiles": "CCCCCCN", "d_calc_s (cal/mol.K)": 2.3687300464697243, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.54948994850747, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hexan-1-amine", "h_conf": 0.4655098741650641, "expt_h": "Not available", "expt": -3.95, "d_calc_h": 0.705599395664024, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.772, "h_solv": -17.015813585137384, "d_h_solv": 0.7081282202104455, "d_expt_h": "Not available", "calc_charging": -4.979, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_967099": {"d_h_conf": 0.04204290597554538, "d_expt": 0.6, "iupac": "2-nitropropane", "calc_s (cal/mol.K)": -34.79631863269427, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.006, "calc_vdw": 0.892, "groups": ["nitro"], "PubChemID": 398, "smiles": "CC(C)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.336113992884961, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.115522400337795, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-nitropropane", "h_conf": 0.0936428741473004, "expt_h": "Not available", "expt": -3.13, "d_calc_h": 0.6961325342308734, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -1.741, "h_solv": -12.206371226696321, "d_h_solv": 0.697407032354545, "d_expt_h": "Not available", "calc_charging": -2.634, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1875719": {"d_h_conf": 0.04888804329792527, "d_expt": 0.2, "iupac": "pentan-3-one", "calc_s (cal/mol.K)": -39.34195840068884, "d_vdw": 0.024, "d_calc": 0.026, "d_charging": 0.01, "calc_vdw": 2.244, "groups": ["ketone"], "PubChemID": 7288, "smiles": "CCC(=O)CC", "d_calc_s (cal/mol.K)": 2.362302739441941, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.779804897165377, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " pentan-3-one", "h_conf": 0.16678873858132576, "expt_h": "Not available", "expt": -3.41, "d_calc_h": 0.7038405030434256, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.05, "h_solv": -14.948878515304788, "d_h_solv": 0.7056102906150287, "d_expt_h": "Not available", "calc_charging": -5.294, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_5286200": {"d_h_conf": 0.04702954908926473, "d_expt": 0.6, "iupac": "1,4-dichlorobutane", "calc_s (cal/mol.K)": -32.908733377577384, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.007, "calc_vdw": 1.903, "groups": ["alkyl chloride"], "PubChemID": 8059, "smiles": "C(CCCl)CCl", "d_calc_s (cal/mol.K)": 2.3699742787297007, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.215738856524695, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dichlorobutane", "h_conf": 0.14196507033459319, "expt_h": "Not available", "expt": -2.32, "d_calc_h": 0.7061293274732151, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.404, "h_solv": -10.352809673278308, "d_h_solv": 0.7075101035130769, "d_expt_h": "Not available", "calc_charging": -2.307, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6195751": {"d_h_conf": 0.06839773817675718, "d_expt": 0.76, "iupac": "2,6-dichlorosyringaldehyde", "calc_s (cal/mol.K)": -56.782050734429895, "d_vdw": 0.036, "d_calc": 0.04, "d_charging": 0.019, "calc_vdw": 0.35, "groups": ["aldehyde", "phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "PubChemID": 53476, "smiles": "COc1c(c(c(c(c1Cl)C=O)Cl)OC)O", "d_calc_s (cal/mol.K)": 2.3461309956556526, "expt_s (cal/K.mol)": "Not available", "calc_h": -26.775568426470272, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,6-dichlorosyringaldehyde", "h_conf": 0.8872437926982594, "expt_h": "Not available", "expt": -8.68, "d_calc_h": 0.6983543441129011, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.846, "h_solv": -27.671114199578142, "d_h_solv": 0.7015174750863771, "d_expt_h": "Not available", "calc_charging": -10.196, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_2451097": {"d_h_conf": 0.04504923519276413, "d_expt": 0.6, "iupac": "benzonitrile", "calc_s (cal/mol.K)": -32.71399410245859, "d_vdw": 0.024, "d_calc": 0.025, "d_charging": 0.008, "calc_vdw": 0.895, "groups": ["carbonitrile", "aromatic"], "PubChemID": 7505, "smiles": "c1ccc(cc1)C#N", "d_calc_s (cal/mol.K)": 2.388129968471606, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.991677341648028, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " benzonitrile", "h_conf": 0.09118649315059915, "expt_h": "Not available", "expt": -4.1, "d_calc_h": 0.7115819231691001, "expt_reference": "10.1039/P29940001777", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.238, "h_solv": -13.089265047610809, "d_h_solv": 0.7130196992623964, "d_expt_h": "Not available", "calc_charging": -4.133, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4463913": {"d_h_conf": 0.06152450962095121, "d_expt": 0.6, "iupac": "1-acetoxyethyl acetate", "calc_s (cal/mol.K)": -46.28825296103215, "d_vdw": 0.028, "d_calc": 0.032, "d_charging": 0.016, "calc_vdw": 1.55, "groups": ["carboxylic acid ester"], "PubChemID": 222536, "smiles": "CC(OC(=O)C)OC(=O)C", "d_calc_s (cal/mol.K)": 2.3283715092591475, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.806842620331736, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-acetoxyethyl acetate", "h_conf": 0.24257443289633768, "expt_h": "Not available", "expt": -4.97, "d_calc_h": 0.6934660378821392, "expt_reference": "10.1139/v91-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.006, "h_solv": -22.052870656896587, "d_h_solv": 0.6961074322135411, "d_expt_h": "Not available", "calc_charging": -9.556, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2661134": {"d_h_conf": 0.05025848554606732, "d_expt": 0.6, "iupac": "3-hydroxybenzonitrile", "calc_s (cal/mol.K)": -40.13547155098486, "d_vdw": 0.025, "d_calc": 0.03, "d_charging": 0.017, "calc_vdw": 0.378, "groups": ["phenol or hydroxyhetarene", "carbonitrile", "aromatic"], "PubChemID": 13394, "smiles": "c1cc(cc(c1)O)C#N", "d_calc_s (cal/mol.K)": 2.3716068155221346, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.705390842926136, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-hydroxybenzonitrile", "h_conf": 0.26622789720896745, "expt_h": "Not available", "expt": -9.65, "d_calc_h": 0.7064578783053079, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.739, "h_solv": -19.97610033640596, "d_h_solv": 0.708194435513733, "d_expt_h": "Not available", "calc_charging": -8.117, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8614858": {"d_h_conf": 0.0685523044174747, "d_expt": 0.6, "iupac": "heptane", "calc_s (cal/mol.K)": -35.40025313197084, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.001, "calc_vdw": 2.916, "groups": [""], "PubChemID": 8900, "smiles": "CCCCCCC", "d_calc_s (cal/mol.K)": 2.362524711683672, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.629585471297105, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptane", "h_conf": 0.23453445471191262, "expt_h": "Not available", "expt": 2.67, "d_calc_h": 0.7038690811622383, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.925, "h_solv": -7.87427327578976, "d_h_solv": 0.7062887853575394, "d_expt_h": "Not available", "calc_charging": 0.009, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7608435": {"d_h_conf": 0.08026267980814857, "d_expt": 0.6, "iupac": "methyl octanoate", "calc_s (cal/mol.K)": -46.93384788592845, "d_vdw": 0.033, "d_calc": 0.035, "d_charging": 0.011, "calc_vdw": 2.424, "groups": ["carboxylic acid ester"], "PubChemID": 8091, "smiles": "CCCCCCCC(=O)OC", "d_calc_s (cal/mol.K)": 2.351490145872838, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.028326747189567, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methyl octanoate", "h_conf": 0.21764280385380128, "expt_h": "Not available", "expt": -2.04, "d_calc_h": 0.7002226108392152, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.035, "h_solv": -17.24624395497172, "d_h_solv": 0.7039835986440595, "d_expt_h": "Not available", "calc_charging": -5.459, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7988076": {"d_h_conf": 0.048523425934175184, "d_expt": 0.6, "iupac": "4-hydroxybenzaldehyde", "calc_s (cal/mol.K)": -41.2860260331405, "d_vdw": 0.025, "d_calc": 0.031, "d_charging": 0.017, "calc_vdw": 0.807, "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "PubChemID": 126, "smiles": "c1cc(ccc1C=O)O", "d_calc_s (cal/mol.K)": 2.3406329460015862, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.35942866178084, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-hydroxybenzaldehyde", "h_conf": 0.2249219688903717, "expt_h": "Not available", "expt": -8.83, "d_calc_h": 0.697170839048511, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.05, "h_solv": -22.589655203666236, "d_h_solv": 0.6988310170896174, "d_expt_h": "Not available", "calc_charging": -10.857, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4694328": {"d_h_conf": 0.07299971588968751, "d_expt": 0.6, "iupac": "octanal", "calc_s (cal/mol.K)": -43.7714545937436, "d_vdw": 0.03, "d_calc": 0.031, "d_charging": 0.01, "calc_vdw": 2.471, "groups": ["aldehyde"], "PubChemID": 454, "smiles": "CCCCCCCC=O", "d_calc_s (cal/mol.K)": 2.372584846339712, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.620459187124652, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " octanal", "h_conf": 0.11921088974969427, "expt_h": "Not available", "expt": -2.29, "d_calc_h": 0.7067065842671412, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.57, "h_solv": -15.750198151402138, "d_h_solv": 0.709758765454342, "d_expt_h": "Not available", "calc_charging": -5.04, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1728386": {"d_h_conf": 0.04988359712014088, "d_expt": 0.2, "iupac": "benzamide", "calc_s (cal/mol.K)": -43.3914386329451, "d_vdw": 0.026, "d_calc": 0.03, "d_charging": 0.016, "calc_vdw": 0.79, "groups": ["primary carboxylic acid amide", "aromatic"], "PubChemID": 2331, "smiles": "c1ccc(cc1)C(=O)N", "d_calc_s (cal/mol.K)": 2.3698963167506495, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.349157428412582, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " benzamide", "h_conf": 0.30068375462629116, "expt_h": "Not available", "expt": -11.0, "d_calc_h": 0.7059474331412584, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.412, "h_solv": -23.649617346985604, "d_h_solv": 0.707714762880539, "d_expt_h": "Not available", "calc_charging": -11.202, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "Not available"}, "mobley_1615431": {"d_h_conf": 0.05605844938012854, "d_expt": 0.6, "iupac": "2-isopropoxypropane", "calc_s (cal/mol.K)": -40.43469547015976, "d_vdw": 0.027, "d_calc": 0.028, "d_charging": 0.01, "calc_vdw": 2.749, "groups": ["dialkyl ether"], "PubChemID": 7914, "smiles": "CC(C)OC(C)C", "d_calc_s (cal/mol.K)": 2.362453095885635, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.233604454428132, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-isopropoxypropane", "h_conf": 0.14898250569733382, "expt_h": "Not available", "expt": -0.53, "d_calc_h": 0.7038086411718562, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.178, "h_solv": -12.38213383533863, "d_h_solv": 0.7058962123666146, "d_expt_h": "Not available", "calc_charging": -2.927, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4699732": {"d_h_conf": 0.03706698591031799, "d_expt": 0.6, "iupac": "1,2-dichloropropane", "calc_s (cal/mol.K)": -28.514110046191437, "d_vdw": 0.023, "d_calc": 0.026, "d_charging": 0.012, "calc_vdw": 1.869, "groups": ["alkyl chloride"], "PubChemID": 6564, "smiles": "C[C@@H](CCl)Cl", "d_calc_s (cal/mol.K)": 2.37484813640326, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.766481910271978, "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"], "nickname": " 1,2-dichloropropane", "h_conf": 0.0788965746070195, "expt_h": "Not available", "expt": -1.27, "d_calc_h": 0.7075834508265096, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.265, "h_solv": -8.850718403840784, "d_h_solv": 0.708629033271072, "d_expt_h": "Not available", "calc_charging": -2.134, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6632459": {"d_h_conf": 0.03396842424526388, "d_expt": 0.6, "iupac": "propanal", "calc_s (cal/mol.K)": -32.35358149751262, "d_vdw": 0.018, "d_calc": 0.021, "d_charging": 0.009, "calc_vdw": 1.908, "groups": ["aldehyde"], "PubChemID": 527, "smiles": "CCC=O", "d_calc_s (cal/mol.K)": 2.3395273668482246, "expt_s (cal/K.mol)": "Not available", "calc_h": -12.794220323483387, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propanal", "h_conf": 0.04369826665379009, "expt_h": "Not available", "expt": -3.43, "d_calc_h": 0.6972138973651206, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.148, "h_solv": -12.83620104440165, "d_h_solv": 0.6981176674009545, "d_expt_h": "Not available", "calc_charging": -5.056, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5760563": {"d_h_conf": 0.046314214507160584, "d_expt": 0.6, "iupac": "dimethyl sulfate", "calc_s (cal/mol.K)": -41.97508045741299, "d_vdw": 0.023, "d_calc": 0.026, "d_charging": 0.013, "calc_vdw": 0.033, "groups": ["sulfuric acid diester"], "PubChemID": 6497, "smiles": "COS(=O)(=O)OC", "d_calc_s (cal/mol.K)": 2.3582109694095497, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.925870238377684, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " dimethyl sulfate", "h_conf": 0.5489744033158578, "expt_h": "Not available", "expt": -5.1, "d_calc_h": 0.7026197082810042, "expt_reference": "10.1139/v78-385", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.411, "h_solv": -21.473984433546796, "d_h_solv": 0.7041726108177558, "d_expt_h": "Not available", "calc_charging": -8.443, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7688753": {"d_h_conf": 0.05577211495537388, "d_expt": 1.9, "iupac": "3-hydroxybenzaldehyde", "calc_s (cal/mol.K)": -39.78659039819697, "d_vdw": 0.025, "d_calc": 0.034, "d_charging": 0.022, "calc_vdw": 0.831, "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "PubChemID": 101, "smiles": "c1cc(cc(c1)O)C=O", "d_calc_s (cal/mol.K)": 2.3634799801509434, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.231371927222426, "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"], "nickname": " 3-hydroxybenzaldehyde", "h_conf": 0.6235539621822354, "expt_h": "Not available", "expt": -9.52, "d_calc_h": 0.7038508378563121, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.369, "h_solv": -21.86337282468333, "d_h_solv": 0.706121356399186, "d_expt_h": "Not available", "calc_charging": -10.2, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8754702": {"d_h_conf": 0.04636341721276602, "d_expt": 0.6, "iupac": "propyl formate", "calc_s (cal/mol.K)": -35.89537396461578, "d_vdw": 0.022, "d_calc": 0.024, "d_charging": 0.01, "calc_vdw": 1.604, "groups": ["carboxylic acid ester"], "PubChemID": 8073, "smiles": "CCCOC=O", "d_calc_s (cal/mol.K)": 2.383651047110733, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.401205747550193, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propyl formate", "h_conf": 0.18491265713006094, "expt_h": "Not available", "expt": -2.48, "d_calc_h": 0.7102802015828042, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.699, "h_solv": -14.59853990093318, "d_h_solv": 0.7117947383373205, "d_expt_h": "Not available", "calc_charging": -5.303, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8823527": {"d_h_conf": 0.06149725626583664, "d_expt": 0.13, "iupac": "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene", "calc_s (cal/mol.K)": -47.20322294684856, "d_vdw": 0.04, "d_calc": 0.041, "d_charging": 0.005, "calc_vdw": 1.219, "groups": ["aryl chloride", "aromatic"], "PubChemID": 63088, "smiles": "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl", "d_calc_s (cal/mol.K)": 2.3564873670800934, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.995640921602899, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2,3',4',5,5'-pentachloro-biphenyl", "h_conf": 0.1514656152594871, "expt_h": "Not available", "expt": -3.61, "d_calc_h": 0.70138939466871, "expt_reference": "10.1007/s10822-012-9568-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.922, "h_solv": -15.15108264136697, "d_h_solv": 0.7039766078090897, "d_expt_h": "Not available", "calc_charging": -2.141, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_6175884": {"d_h_conf": 0.05186053946199498, "d_expt": 0.6, "iupac": "4-methylbenzaldehyde", "calc_s (cal/mol.K)": -39.6423957668334, "d_vdw": 0.026, "d_calc": 0.029, "d_charging": 0.012, "calc_vdw": 1.582, "groups": ["aldehyde", "aromatic"], "PubChemID": 7725, "smiles": "Cc1ccc(cc1)C=O", "d_calc_s (cal/mol.K)": 2.3500098345536338, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.833380297881376, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-methylbenzaldehyde", "h_conf": 0.16502385567412595, "expt_h": "Not available", "expt": -4.27, "d_calc_h": 0.7000550225749148, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.014, "h_solv": -16.999526805646255, "d_h_solv": 0.7019414343967462, "d_expt_h": "Not available", "calc_charging": -6.596, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_646007": {"d_h_conf": 0.04318813220340195, "d_expt": 0.6, "iupac": "pyrrolidine", "calc_s (cal/mol.K)": -41.27441542435443, "d_vdw": 0.02, "d_calc": 0.023, "d_charging": 0.012, "calc_vdw": 0.868, "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "PubChemID": 31268, "smiles": "C1CCNC1", "d_calc_s (cal/mol.K)": 2.391902366099766, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.58396695877127, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pyrrolidine", "h_conf": 0.1325482091352945, "expt_h": "Not available", "expt": -5.48, "d_calc_h": 0.7127747019999937, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.278, "h_solv": -16.717131031508462, "d_h_solv": 0.7141134006845636, "d_expt_h": "Not available", "calc_charging": -5.146, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9246215": {"d_h_conf": 0.04080315866034647, "d_expt": 0.6, "iupac": "penta-1,4-diene", "calc_s (cal/mol.K)": -28.190010810764857, "d_vdw": 0.021, "d_calc": 0.022, "d_charging": 0.004, "calc_vdw": 3.048, "groups": ["alkene"], "PubChemID": 11587, "smiles": "C=CCC=C", "d_calc_s (cal/mol.K)": 2.341427100246089, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.047851723229542, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " penta-1,4-diene", "h_conf": 0.06059482805498769, "expt_h": "Not available", "expt": 0.93, "d_calc_h": 0.6977497468751062, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.357, "h_solv": -6.1128455311536065, "d_h_solv": 0.6989744474175392, "d_expt_h": "Not available", "calc_charging": -0.691, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8124669": {"d_h_conf": 0.08393747274835048, "d_expt": 0.29, "iupac": "alachlor", "calc_s (cal/mol.K)": -58.151564108524916, "d_vdw": 0.044, "d_calc": 0.05, "d_charging": 0.023, "calc_vdw": 2.481, "groups": ["hemiaminal", "alkyl chloride", "tertiary carboxylic acid amide", "aromatic"], "PubChemID": 2078, "smiles": "CCc1cccc(c1N(COC)C(=O)CCl)CC", "d_calc_s (cal/mol.K)": 2.378647147904654, "expt_s (cal/K.mol)": "Not available", "calc_h": -24.1888888389567, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " alachlor", "h_conf": 0.8343151942528871, "expt_h": "Not available", "expt": -8.21, "d_calc_h": 0.707428886288056, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.851, "h_solv": -25.014192973277442, "d_h_solv": 0.7119442047050208, "d_expt_h": "Not available", "calc_charging": -9.332, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_8789465": {"d_h_conf": 0.090718597078148, "d_expt": 0.6, "iupac": "2-iodophenol", "calc_s (cal/mol.K)": -35.20321832643229, "d_vdw": 0.026, "d_calc": 0.043, "d_charging": 0.034, "calc_vdw": 0.65, "groups": ["phenol or hydroxyhetarene", "aryl iodide", "aromatic"], "PubChemID": 10784, "smiles": "c1ccc(c(c1)O)I", "d_calc_s (cal/mol.K)": 2.3732732174980766, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.716839544025788, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-iodophenol", "h_conf": 2.8610082208214918, "expt_h": "Not available", "expt": -6.2, "d_calc_h": 0.70628365634395, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.221, "h_solv": -16.587854187351994, "d_h_solv": 0.7119925246870696, "d_expt_h": "Not available", "calc_charging": -3.87, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2043882": {"d_h_conf": 0.057781232072540926, "d_expt": 0.6, "iupac": "1-cyclohexylethanone", "calc_s (cal/mol.K)": -45.88425114670135, "d_vdw": 0.029, "d_calc": 0.031, "d_charging": 0.011, "calc_vdw": 1.332, "groups": ["ketone"], "PubChemID": 13207, "smiles": "CC(=O)C1CCCCC1", "d_calc_s (cal/mol.K)": 2.320732950970679, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.683389479389007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-cyclohexylethanone", "h_conf": 0.22600683499301608, "expt_h": "Not available", "expt": -3.9, "d_calc_h": 0.691231742611188, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.003, "h_solv": -17.91481633325079, "d_h_solv": 0.6935583060896121, "d_expt_h": "Not available", "calc_charging": -5.335, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_550662": {"d_h_conf": 0.07047447049475676, "d_expt": 0.6, "iupac": "1,1,1-trimethoxyethane", "calc_s (cal/mol.K)": -43.175704742827904, "d_vdw": 0.027, "d_calc": 0.035, "d_charging": 0.023, "calc_vdw": 1.841, "groups": ["orthocarboxylic acid derivative", "orthoester"], "PubChemID": 15050, "smiles": "CC(OC)(OC)OC", "d_calc_s (cal/mol.K)": 2.3899534807540155, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.57283636907414, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,1,1-trimethoxyethane", "h_conf": 0.5662835156573504, "expt_h": "Not available", "expt": -4.42, "d_calc_h": 0.7117045400556173, "expt_reference": "10.1021/ja00802a021", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.7, "h_solv": -17.144909742880863, "d_h_solv": 0.7150981306434586, "d_expt_h": "Not available", "calc_charging": -5.541, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4715906": {"d_h_conf": 0.06107241899270754, "d_expt": 0.6, "iupac": "1,2-dimethylcyclohexane", "calc_s (cal/mol.K)": -37.68732193715671, "d_vdw": 0.028, "d_calc": 0.028, "d_charging": 0.0, "calc_vdw": 1.665, "groups": [""], "PubChemID": 11416, "smiles": "C[C@@H]1CCCC[C@@H]1C", "d_calc_s (cal/mol.K)": 2.360438644675535, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.551475035563271, "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"], "nickname": " 1,2-dimethylcyclohexane", "h_conf": 0.139052815136583, "expt_h": "Not available", "expt": 1.58, "d_calc_h": 0.703207557024841, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.685, "h_solv": -9.699835874895493, "d_h_solv": 0.7057704754554947, "d_expt_h": "Not available", "calc_charging": 0.02, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9100956": {"d_h_conf": 0.05348360879028801, "d_expt": 0.6, "iupac": "methylcyclohexane", "calc_s (cal/mol.K)": -32.383094095541054, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.0, "calc_vdw": 1.661, "groups": [""], "PubChemID": 7962, "smiles": "CC1CCCCC1", "d_calc_s (cal/mol.K)": 2.4002561804357376, "expt_s (cal/K.mol)": -42.1248075, "calc_h": -7.976019504585565, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methylcyclohexane", "h_conf": 0.06636136522330846, "expt_h": -8.99618584, "expt": 1.7, "d_calc_h": 0.7151639173373777, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 1.61568056, "calc": 1.679, "h_solv": -8.042276266884008, "d_h_solv": 0.7171211958736193, "d_expt_h": 0.478012, "calc_charging": 0.018, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_3169935": {"d_h_conf": 0.04773163056675059, "d_expt": 0.6, "iupac": "2-chloroaniline", "calc_s (cal/mol.K)": -38.17620845299307, "d_vdw": 0.025, "d_calc": 0.028, "d_charging": 0.013, "calc_vdw": 1.114, "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "PubChemID": 7240, "smiles": "c1ccc(c(c1)N)Cl", "d_calc_s (cal/mol.K)": 2.331475612776024, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.229236550259884, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-chloroaniline", "h_conf": 0.4280142344762363, "expt_h": "Not available", "expt": -4.91, "d_calc_h": 0.6945653012839565, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.847, "h_solv": -16.667270370963138, "d_h_solv": 0.6962108350168639, "d_expt_h": "Not available", "calc_charging": -5.961, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6733657": {"d_h_conf": 0.06561575565210093, "d_expt": 0.1, "iupac": "chlordane", "calc_s (cal/mol.K)": -46.35804076852903, "d_vdw": 0.043, "d_calc": 0.044, "d_charging": 0.006, "calc_vdw": -0.225, "groups": ["alkyl chloride", "alkene"], "PubChemID": 5993, "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", "d_calc_s (cal/mol.K)": 2.3581614266749953, "expt_s (cal/K.mol)": "Not available", "calc_h": -17.05164985513693, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chlordane", "h_conf": 0.23315666046135572, "expt_h": "Not available", "expt": -3.44, "d_calc_h": 0.7017076908879282, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.23, "h_solv": -17.284721073297206, "d_h_solv": 0.7046441791894725, "d_expt_h": "Not available", "calc_charging": -3.005, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_2782339": {"d_h_conf": 0.051735511397718814, "d_expt": 0.5, "iupac": "phthalimide", "calc_s (cal/mol.K)": -45.21162748370587, "d_vdw": 0.027, "d_calc": 0.031, "d_charging": 0.016, "calc_vdw": -0.423, "groups": ["carboxylic acid imide, N-unsubstituted", "aromatic", "heterocyclic"], "PubChemID": 6809, "smiles": "c1ccc2c(c1)C(=O)NC2=O", "d_calc_s (cal/mol.K)": 2.354110461920589, "expt_s (cal/K.mol)": "Not available", "calc_h": -25.304846734266903, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " phthalimide", "h_conf": 0.26561488332068717, "expt_h": "Not available", "expt": -9.61, "d_calc_h": 0.7011931081541022, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -11.825, "h_solv": -25.584779463183853, "d_h_solv": 0.7029576083453091, "d_expt_h": "Not available", "calc_charging": -11.403, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_3425174": {"d_h_conf": 0.021362511354554376, "d_expt": 0.6, "iupac": "chloro-fluoro-methane", "calc_s (cal/mol.K)": -23.2704067326074, "d_vdw": 0.016, "d_calc": 0.017, "d_charging": 0.005, "calc_vdw": 2.05, "groups": ["alkyl fluoride", "alkyl chloride"], "PubChemID": 11643, "smiles": "C(F)Cl", "d_calc_s (cal/mol.K)": 2.3614803137824625, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.1090717673268955, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloro-fluoro-methane", "h_conf": 0.003065946876315225, "expt_h": "Not available", "expt": -0.77, "d_calc_h": 0.7038700919195467, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.171, "h_solv": -7.103554456704338, "d_h_solv": 0.7042101720194598, "d_expt_h": "Not available", "calc_charging": -2.22, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5616693": {"d_h_conf": 0.07822238489385179, "d_expt": 0.25, "iupac": "(2S,5R)-2-isopropyl-5-methylcyclohexanone", "calc_s (cal/mol.K)": -45.193576105394264, "d_vdw": 0.032, "d_calc": 0.034, "d_charging": 0.011, "calc_vdw": 1.688, "groups": ["ketone"], "PubChemID": 26447, "smiles": "C[C@@H]1CC[C@H](C(=O)C1)C(C)C", "d_calc_s (cal/mol.K)": 2.3628702273717823, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.9974647158233, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " i-menthone", "h_conf": 1.2462408098332838, "expt_h": "Not available", "expt": -2.53, "d_calc_h": 0.7036688280269108, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.523, "h_solv": -18.25243305168244, "d_h_solv": 0.7078174796793726, "d_expt_h": "Not available", "calc_charging": -5.211, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}, "mobley_1144156": {"d_h_conf": 0.04705866033063755, "d_expt": 0.6, "iupac": "ethoxyethane", "calc_s (cal/mol.K)": -36.50243152854428, "d_vdw": 0.021, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 2.314, "groups": ["dialkyl ether"], "PubChemID": 3283, "smiles": "CCOCC", "d_calc_s (cal/mol.K)": 2.3603230160374893, "expt_s (cal/K.mol)": "Not available", "calc_h": -11.500199960235477, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " ethoxyethane", "h_conf": 0.056912656071903545, "expt_h": "Not available", "expt": -1.59, "d_calc_h": 0.7033543525963638, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.617, "h_solv": -11.562761050008815, "d_h_solv": 0.7048250342861629, "d_expt_h": "Not available", "calc_charging": -2.93, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4762983": {"d_h_conf": 0.059968347897106956, "d_expt": 0.6, "iupac": "hept-1-ene", "calc_s (cal/mol.K)": -35.72623236759504, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.003, "calc_vdw": 3.105, "groups": ["alkene"], "PubChemID": 11610, "smiles": "CCCCCC=C", "d_calc_s (cal/mol.K)": 2.3551815627165693, "expt_s (cal/K.mol)": "Not available", "calc_h": -7.890776180398461, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " hept-1-ene", "h_conf": 0.20877827192960488, "expt_h": "Not available", "expt": 1.66, "d_calc_h": 0.7016781061036731, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.761, "h_solv": -8.099776376478234, "d_h_solv": 0.703851671406281, "d_expt_h": "Not available", "calc_charging": -0.343, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7227357": {"d_h_conf": 0.05534036401136467, "d_expt": 0.6, "iupac": "pentan-3-ol", "calc_s (cal/mol.K)": -42.40166590689788, "d_vdw": 0.024, "d_calc": 0.027, "d_charging": 0.013, "calc_vdw": 2.083, "groups": ["secondary alcohol"], "PubChemID": 11428, "smiles": "CCC(CC)O", "d_calc_s (cal/mol.K)": 2.4066448372303, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.428056690141602, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pentan-3-ol", "h_conf": 0.2501130327076621, "expt_h": "Not available", "expt": -4.35, "d_calc_h": 0.7170329934807784, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.786, "h_solv": -15.684233499160676, "d_h_solv": 0.7185783536058366, "d_expt_h": "Not available", "calc_charging": -4.869, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_4553008": {"d_h_conf": 0.04128073640641157, "d_expt": 0.6, "iupac": "1,4-dichlorobenzene", "calc_s (cal/mol.K)": -31.685664085086106, "d_vdw": 0.026, "d_calc": 0.026, "d_charging": 0.005, "calc_vdw": 1.437, "groups": ["aryl chloride", "aromatic"], "PubChemID": 4685, "smiles": "c1cc(ccc1Cl)Cl", "d_calc_s (cal/mol.K)": 2.350444032408185, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.637080746968422, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,4-dichlorobenzene", "h_conf": 0.0423897411636469, "expt_h": "Not available", "expt": -1.01, "d_calc_h": 0.7003024058341404, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.19, "h_solv": -9.67987816261579, "d_h_solv": 0.7015540791384446, "d_expt_h": "Not available", "calc_charging": -1.627, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8525830": {"d_h_conf": 0.049808082239537664, "d_expt": 0.6, "iupac": "1-iodopentane", "calc_s (cal/mol.K)": -36.18943361723939, "d_vdw": 0.027, "d_calc": 0.027, "d_charging": 0.005, "calc_vdw": 1.849, "groups": ["alkyl iodide"], "PubChemID": 12335, "smiles": "CCCCCI", "d_calc_s (cal/mol.K)": 2.3513244497062513, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.900879632979922, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-iodopentane", "h_conf": 0.15996483474770645, "expt_h": "Not available", "expt": -0.14, "d_calc_h": 0.7005272554059221, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.111, "h_solv": -11.059688011522526, "d_h_solv": 0.7020120337823244, "d_expt_h": "Not available", "calc_charging": -1.96, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6571751": {"d_h_conf": 0.059826160955685895, "d_expt": 0.6, "iupac": "1-methylcyclohexene", "calc_s (cal/mol.K)": -35.72516172500951, "d_vdw": 0.025, "d_calc": 0.026, "d_charging": 0.004, "calc_vdw": 1.99, "groups": ["alkene"], "PubChemID": 11574, "smiles": "CC1=CCCCC1", "d_calc_s (cal/mol.K)": 2.367830007710084, "expt_s (cal/K.mol)": "Not available", "calc_h": -9.313456968311584, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methylcyclohexene", "h_conf": 0.1609786178007115, "expt_h": "Not available", "expt": 0.67, "d_calc_h": 0.7054895794489405, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.338, "h_solv": -9.468913741200788, "d_h_solv": 0.7079162814000467, "d_expt_h": "Not available", "calc_charging": -0.652, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1244778": {"d_h_conf": 0.05791090304432172, "d_expt": 0.6, "iupac": "cycloheptanol", "calc_s (cal/mol.K)": -46.630085440402326, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.013, "calc_vdw": 0.86, "groups": ["secondary alcohol"], "PubChemID": 10399, "smiles": "C1CCCC(CC1)O", "d_calc_s (cal/mol.K)": 2.3539454293955604, "expt_s (cal/K.mol)": "Not available", "calc_h": -18.247759974055953, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " cycloheptanol", "h_conf": 0.10033723264643889, "expt_h": "Not available", "expt": -5.48, "d_calc_h": 0.7011873546366507, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.345, "h_solv": -18.335799826525637, "d_h_solv": 0.7034061860344992, "d_expt_h": "Not available", "calc_charging": -5.205, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_2422586": {"d_h_conf": 0.04614036347157877, "d_expt": 0.6, "iupac": "1-methoxypropane", "calc_s (cal/mol.K)": -32.82858697010415, "d_vdw": 0.022, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 2.212, "groups": ["dialkyl ether"], "PubChemID": 11182, "smiles": "CCCOC", "d_calc_s (cal/mol.K)": 2.3535101010379353, "expt_s (cal/K.mol)": "Not available", "calc_h": -10.385843205136553, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-methoxypropane", "h_conf": 0.16910287221029663, "expt_h": "Not available", "expt": -1.66, "d_calc_h": 0.7013219930956792, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -0.598, "h_solv": -10.548716197466447, "d_h_solv": 0.7027019846861965, "d_expt_h": "Not available", "calc_charging": -2.81, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6474572": {"d_h_conf": 0.024273878869032258, "d_expt": 0.6, "iupac": "chloroethylene", "calc_s (cal/mol.K)": -26.463944502458816, "d_vdw": 0.017, "d_calc": 0.017, "d_charging": 0.003, "calc_vdw": 2.211, "groups": ["halogen derivative", "alkene"], "PubChemID": 6338, "smiles": "C=CCl", "d_calc_s (cal/mol.K)": 2.3726641325290614, "expt_s (cal/K.mol)": "Not available", "calc_h": -6.728225053408096, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " chloroethylene", "h_conf": 0.028923151309766956, "expt_h": "Not available", "expt": -0.59, "d_calc_h": 0.7072055152921912, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 1.162, "h_solv": -6.766963602658554, "d_h_solv": 0.7077564551263933, "d_expt_h": "Not available", "calc_charging": -1.049, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_9197172": {"d_h_conf": 0.06346049951371051, "d_expt": 0.6, "iupac": "oct-1-ene", "calc_s (cal/mol.K)": -38.1661127465499, "d_vdw": 0.029, "d_calc": 0.029, "d_charging": 0.002, "calc_vdw": 3.224, "groups": ["alkene"], "PubChemID": 8125, "smiles": "CCCCCCC=C", "d_calc_s (cal/mol.K)": 2.390274211921543, "expt_s (cal/K.mol)": "Not available", "calc_h": -8.484226515383853, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " oct-1-ene", "h_conf": 0.23881846798451523, "expt_h": "Not available", "expt": 1.92, "d_calc_h": 0.7120699690952835, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 2.895, "h_solv": -8.728365087281436, "d_h_solv": 0.71424501745672, "d_expt_h": "Not available", "calc_charging": -0.33, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6334915": {"d_h_conf": 0.06283055724855272, "d_expt": 1.93, "iupac": "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol", "calc_s (cal/mol.K)": -55.955593756246856, "d_vdw": 0.034, "d_calc": 0.043, "d_charging": 0.026, "calc_vdw": 0.525, "groups": ["halogen derivative", "phosphonic acid derivative", "phosphonic acid ester"], "PubChemID": 6604183, "smiles": "COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC", "d_calc_s (cal/mol.K)": 2.3503727944432478, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.107160278425, "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."], "nickname": " trichlorfon", "h_conf": 1.9717108732061166, "expt_h": "Not available", "expt": -12.74, "d_calc_h": 0.6994431294164214, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -13.424, "h_solv": -32.079440132388434, "d_h_solv": 0.7021742137169531, "d_expt_h": "Not available", "calc_charging": -13.949, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_1708457": {"d_h_conf": 0.041060821774460514, "d_expt": 0.6, "iupac": "methylsulfonylmethane", "calc_s (cal/mol.K)": -40.93642182237307, "d_vdw": 0.02, "d_calc": 0.025, "d_charging": 0.015, "calc_vdw": 0.576, "groups": ["sulfone"], "PubChemID": 6213, "smiles": "CS(=O)(=O)C", "d_calc_s (cal/mol.K)": 2.342667221154005, "expt_s (cal/K.mol)": "Not available", "calc_h": -22.76419416634053, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " methylsulfonylmethane", "h_conf": 0.39083299284487305, "expt_h": "Not available", "expt": -10.08, "d_calc_h": 0.6980186797115179, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.559, "h_solv": -23.154747385112657, "d_h_solv": 0.6992803369792719, "d_expt_h": "Not available", "calc_charging": -11.135, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_129464": {"d_h_conf": 0.07121853444249021, "d_expt": 0.6, "iupac": "1-butoxybutane", "calc_s (cal/mol.K)": -46.41083296268566, "d_vdw": 0.031, "d_calc": 0.032, "d_charging": 0.01, "calc_vdw": 2.87, "groups": ["dialkyl ether"], "PubChemID": 8909, "smiles": "CCCCOCCCC", "d_calc_s (cal/mol.K)": 2.3542444637372197, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.698389847824728, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1-butoxybutane", "h_conf": 0.3859188737881646, "expt_h": "Not available", "expt": -0.83, "d_calc_h": 0.7011881775116864, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": 0.139, "h_solv": -14.078198304541337, "d_h_solv": 0.7040947184463249, "d_expt_h": "Not available", "calc_charging": -2.731, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1352110": {"d_h_conf": 0.07499755401100461, "d_expt": 1.93, "iupac": "pebulate", "calc_s (cal/mol.K)": -56.09671641176254, "d_vdw": 0.037, "d_calc": 0.039, "d_charging": 0.014, "calc_vdw": 2.666, "groups": ["thiocarbamic acid ester"], "PubChemID": 14215, "smiles": "CCCCN(CC)C(=O)SCCC", "d_calc_s (cal/mol.K)": 2.377443961634322, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.298235998167, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " pebulate", "h_conf": 0.40246223496015954, "expt_h": "Not available", "expt": -3.64, "d_calc_h": 0.7077612166451541, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -4.573, "h_solv": -21.705444335481467, "d_h_solv": 0.7112871387631011, "d_expt_h": "Not available", "calc_charging": -7.239, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_3183805": {"d_h_conf": 0.05606379783063981, "d_expt": 0.6, "iupac": "1,2,4-trimethylbenzene", "calc_s (cal/mol.K)": -41.313407333169785, "d_vdw": 0.028, "d_calc": 0.03, "d_charging": 0.009, "calc_vdw": 2.263, "groups": ["aromatic"], "PubChemID": 7247, "smiles": "Cc1ccc(c(c1)C)C", "d_calc_s (cal/mol.K)": 2.3555294334007866, "expt_s (cal/K.mol)": -37.523942, "calc_h": -13.11259239638457, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 1,2,4-trimethylbenzene", "h_conf": 0.16846025546035762, "expt_h": -10.11951404, "expt": -0.86, "d_calc_h": 0.7016600571926894, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": 1.62046068, "calc": -0.795, "h_solv": -13.283355194263985, "d_h_solv": 0.7038288936072227, "d_expt_h": 0.478012, "calc_charging": -3.058, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_3686115": {"d_h_conf": 0.06779113317642976, "d_expt": 0.2, "iupac": "1,1-diethoxyethane", "calc_s (cal/mol.K)": -45.37864688878458, "d_vdw": 0.028, "d_calc": 0.041, "d_charging": 0.03, "calc_vdw": 2.489, "groups": ["acetal"], "PubChemID": 7765, "smiles": "CCOC(C)OCC", "d_calc_s (cal/mol.K)": 2.404444861413789, "expt_s (cal/K.mol)": "Not available", "calc_h": -15.324643569891123, "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"], "nickname": " 1,1-diethoxyethane", "h_conf": 1.2983256452921392, "expt_h": "Not available", "expt": -3.28, "d_calc_h": 0.7157118419994696, "expt_reference": "10.1021/jm070549+", "d_expt_s (cal/K.mol)": "Not available", "calc": 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0.7071076959563646, "d_expt_h": "Not available", "calc_charging": -1.862, "calc_reference": "10.1007/s10822-011-9528-8", "expt_h_reference": "Not available"}, "mobley_2402487": {"d_h_conf": 0.061714844612417684, "d_expt": 0.6, "iupac": "diethyl propanedioate", "calc_s (cal/mol.K)": -45.85813647414118, "d_vdw": 0.03, "d_calc": 0.033, "d_charging": 0.014, "calc_vdw": 1.649, "groups": ["carboxylic acid ester"], "PubChemID": 7761, "smiles": "CCOC(=O)CC(=O)OCC", "d_calc_s (cal/mol.K)": 2.3926723818822953, "expt_s (cal/K.mol)": "Not available", "calc_h": -20.388603389765194, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " diethyl propanedioate", "h_conf": 0.6437652265192402, "expt_h": "Not available", "expt": -6.0, "d_calc_h": 0.7126115890067105, "expt_reference": "10.1139/v91-2", "d_expt_s (cal/K.mol)": "Not available", "calc": -6.716, "h_solv": -21.04323515119376, "d_h_solv": 0.715033709082917, "d_expt_h": "Not available", "calc_charging": -8.365, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_7176290": {"d_h_conf": 0.050590889198955526, "d_expt": 0.6, "iupac": "3-nitrophenol", "calc_s (cal/mol.K)": -40.47094032567379, "d_vdw": 0.026, "d_calc": 0.031, "d_charging": 0.015, "calc_vdw": -0.347, "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "PubChemID": 11137, "smiles": "c1cc(cc(c1)O)[N+](=O)[O-]", "d_calc_s (cal/mol.K)": 2.3641581493341115, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.95541085809964, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 3-nitrophenol", "h_conf": 0.22912075407855906, "expt_h": "Not available", "expt": -9.62, "d_calc_h": 0.7041917399219421, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -7.889, "h_solv": -20.198367259140735, "d_h_solv": 0.7057379334148234, "d_expt_h": "Not available", "calc_charging": -7.541, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_1963873": {"d_h_conf": 0.038256892984640724, "d_expt": 0.6, "iupac": "N-methylacetamide", "calc_s (cal/mol.K)": -38.45536692182444, "d_vdw": 0.02, "d_calc": 0.024, "d_charging": 0.014, "calc_vdw": 1.295, "groups": ["secondary carboxylic acid amide"], "PubChemID": 6582, "smiles": "CC(=O)NC", "d_calc_s (cal/mol.K)": 2.343670965562942, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.741467647741956, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " N-methylacetamide", "h_conf": 0.15642059150014923, "expt_h": "Not available", "expt": -10.0, "d_calc_h": 0.6983532213213245, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.276, "h_solv": -19.902455923113113, "d_h_solv": 0.6994559359494317, "d_expt_h": "Not available", "calc_charging": -9.571, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_6854178": {"d_h_conf": 0.046099475748455944, "d_expt": 0.6, "iupac": "isopropyl formate", "calc_s (cal/mol.K)": -34.443705451834695, "d_vdw": 0.022, "d_calc": 0.025, "d_charging": 0.011, "calc_vdw": 1.674, "groups": ["carboxylic acid ester"], "PubChemID": 12257, "smiles": "CC(C)OC=O", "d_calc_s (cal/mol.K)": 2.3732726784976115, "expt_s (cal/K.mol)": "Not available", "calc_h": -13.860390780464513, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " isopropyl formate", "h_conf": 0.15722510952568958, "expt_h": "Not available", "expt": -2.02, "d_calc_h": 0.7071494720315474, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -3.591, "h_solv": -14.022030013881455, "d_h_solv": 0.7086403644047037, "d_expt_h": "Not available", "calc_charging": -5.265, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5079234": {"d_h_conf": 0.0707515402046588, "d_expt": 0.6, "iupac": "heptan-1-ol", "calc_s (cal/mol.K)": -45.79745445815535, "d_vdw": 0.028, "d_calc": 0.031, "d_charging": 0.012, "calc_vdw": 2.247, "groups": ["primary alcohol"], "PubChemID": 8129, "smiles": "CCCCCCCO", "d_calc_s (cal/mol.K)": 2.354796484966472, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.571511046699015, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " heptan-1-ol", "h_conf": 0.24998358955103775, "expt_h": "Not available", "expt": -4.21, "d_calc_h": 0.7013978456596228, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.917, "h_solv": -16.82479402743104, "d_h_solv": 0.7041622349840956, "d_expt_h": "Not available", "calc_charging": -5.164, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_3053621": {"d_h_conf": 0.041793633760016956, "d_expt": 0.2, "iupac": "benzene", "calc_s (cal/mol.K)": -33.882676439987726, "d_vdw": 0.021, "d_calc": 0.023, "d_charging": 0.009, "calc_vdw": 1.902, "groups": ["aromatic"], "PubChemID": 241, "smiles": "c1ccccc1", "d_calc_s (cal/mol.K)": 2.3582981721375926, "expt_s (cal/K.mol)": -28.883875099999997, "calc_h": -10.908119980582342, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "nickname": " benzene", "h_conf": 0.10963551534525369, "expt_h": -7.59561068, "expt": -0.9, "d_calc_h": 0.7027503224187486, "expt_reference": "10.1039/P29900000291", "d_expt_s (cal/K.mol)": 0.19598491999999998, "calc": -0.806, "h_solv": -11.000978925742642, "d_h_solv": 0.7039612431254725, "d_expt_h": 0.0478012, "calc_charging": -2.708, "calc_reference": "10.1021/jp0667442", "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d"}, "mobley_3047364": {"d_h_conf": 0.07490295851993346, "d_expt": 0.45, "iupac": "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine", "calc_s (cal/mol.K)": -65.55664095588683, "d_vdw": 0.037, "d_calc": 0.043, "d_charging": 0.022, "calc_vdw": 0.654, "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "PubChemID": 13263, "smiles": "CCNc1nc(nc(n1)SC)NC(C)C", "d_calc_s (cal/mol.K)": 2.3572089349324883, "expt_s (cal/K.mol)": "Not available", "calc_h": -30.09771250099766, "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."], "nickname": " ametryne", "h_conf": 1.876640111931823, "expt_h": "Not available", "expt": -7.65, "d_calc_h": 0.7014851615392094, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -10.552, "h_solv": -31.981250897301635, "d_h_solv": 0.7052661887440295, "d_expt_h": "Not available", "calc_charging": -11.206, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_2913224": {"d_h_conf": 0.07698327229482706, "d_expt": 0.18, "iupac": "acetylsalicylic acid", "calc_s (cal/mol.K)": -48.684252101101094, "d_vdw": 0.031, "d_calc": 0.036, "d_charging": 0.018, "calc_vdw": 0.591, "groups": ["carboxylic acid", "carboxylic acid ester", "aromatic"], "PubChemID": 2244, "smiles": "CC(=O)Oc1ccccc1C(=O)O", "d_calc_s (cal/mol.K)": 2.3948788987189413, "expt_s (cal/K.mol)": "Not available", "calc_h": -23.91420976394329, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " acetylsalicylic acid", "h_conf": 1.0936768806676875, "expt_h": "Not available", "expt": -9.94, "d_calc_h": 0.7131250453006545, "expt_reference": "10.1007/s10822-010-9350-8", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.399, "h_solv": -25.00785905161927, "d_h_solv": 0.7152807817440516, "d_expt_h": "Not available", "calc_charging": -9.99, "calc_reference": "10.1007/s10822-010-9343-7", "expt_h_reference": "Not available"}, "mobley_2751110": {"d_h_conf": 0.04915602698691298, "d_expt": 0.6, "iupac": "4-nitrophenol", "calc_s (cal/mol.K)": -42.568620243953944, "d_vdw": 0.027, "d_calc": 0.03, "d_charging": 0.015, "calc_vdw": -0.312, "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "PubChemID": 980, "smiles": "c1cc(ccc1[N+](=O)[O-])O", "d_calc_s (cal/mol.K)": 2.3524315829130042, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.163834125734866, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-nitrophenol", "h_conf": 0.20324280110425663, "expt_h": "Not available", "expt": -10.64, "d_calc_h": 0.7007355881251321, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.472, "h_solv": -21.37039497992711, "d_h_solv": 0.7024353909393313, "d_expt_h": "Not available", "calc_charging": -8.16, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8723116": {"d_h_conf": 0.04635868011975122, "d_expt": 0.6, "iupac": "4-chloroaniline", "calc_s (cal/mol.K)": -36.715216689102256, "d_vdw": 0.024, "d_calc": 0.028, "d_charging": 0.014, "calc_vdw": 1.075, "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "PubChemID": 7812, "smiles": "c1cc(ccc1N)Cl", "d_calc_s (cal/mol.K)": 2.3681367006045364, "expt_s (cal/K.mol)": "Not available", "calc_h": -16.227641855855836, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 4-chloroaniline", "h_conf": 0.3261284349965887, "expt_h": "Not available", "expt": -5.9, "d_calc_h": 0.7055045451885044, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.281, "h_solv": -16.550897365192313, "d_h_solv": 0.7070617813787339, "d_expt_h": "Not available", "calc_charging": -6.355, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_5890803": {"d_h_conf": 0.05575645529420421, "d_expt": 0.6, "iupac": "propyl propanoate", "calc_s (cal/mol.K)": -40.41259336674195, "d_vdw": 0.027, "d_calc": 0.029, "d_charging": 0.011, "calc_vdw": 2.199, "groups": ["carboxylic acid ester"], "PubChemID": 7803, "smiles": "CCCOC(=O)CC", "d_calc_s (cal/mol.K)": 2.378330845569386, "expt_s (cal/K.mol)": "Not available", "calc_h": -14.502014712294113, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " propyl propanoate", "h_conf": 0.24713176874835419, "expt_h": "Not available", "expt": -2.44, "d_calc_h": 0.7085060876709455, "expt_reference": "10.1021/ct050097l", "d_expt_s (cal/K.mol)": "Not available", "calc": -2.453, "h_solv": -14.753881050676707, "d_h_solv": 0.7106561972426108, "d_expt_h": "Not available", "calc_charging": -4.652, "calc_reference": "10.1021/ct800409d", "expt_h_reference": "Not available"}, "mobley_8117218": {"d_h_conf": 0.06770972694296687, "d_expt": 0.1, "iupac": "endrin", "calc_s (cal/mol.K)": -49.58337234155133, "d_vdw": 0.041, "d_calc": 0.043, "d_charging": 0.01, "calc_vdw": -0.379, "groups": ["dialkyl ether", "alkyl chloride", "alkene", "heterocyclic"], "PubChemID": 3048, "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", "d_calc_s (cal/mol.K)": 2.3405739753313135, "expt_s (cal/K.mol)": "Not available", "calc_h": -19.962282463633528, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " endrin", "h_conf": 0.405992433116779, "expt_h": "Not available", "expt": -4.82, "d_calc_h": 0.6965160726377855, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -5.179, "h_solv": -20.369916321462213, "d_h_solv": 0.6996622634656368, "d_expt_h": "Not available", "calc_charging": -4.799, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_6522117": {"d_h_conf": 0.09004240330500425, "d_expt": 1.37, "iupac": "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate", "calc_s (cal/mol.K)": -66.39042233935591, "d_vdw": 0.045, "d_calc": 0.052, "d_charging": 0.026, "calc_vdw": 2.426, "groups": ["aryl chloride", "phosphoric acid ester", "alkene", "aromatic"], "PubChemID": 10107, "smiles": "CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl", "d_calc_s (cal/mol.K)": 2.3807662561308787, "expt_s (cal/K.mol)": "Not available", "calc_h": -28.823304420478962, "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"], "nickname": " Chlorfenvinphos", "h_conf": 1.3344455065834102, "expt_h": "Not available", "expt": -7.07, "d_calc_h": 0.7079182033408707, "expt_reference": "10.1021/jp806724u", "d_expt_s (cal/K.mol)": "Not available", "calc": -9.029, "h_solv": -30.15396016340362, "d_h_solv": 0.7126356757025122, "d_expt_h": "Not available", "calc_charging": -11.456, "calc_reference": "10.1021/jp806838b", "expt_h_reference": "Not available"}, "mobley_2850833": {"d_h_conf": 0.05196049927209817, "d_expt": 0.1, "iupac": "2-hydroxybenzaldehyde", "calc_s (cal/mol.K)": -41.857476597675955, "d_vdw": 0.025, "d_calc": 0.03, "d_charging": 0.016, "calc_vdw": 0.808, "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "PubChemID": 6998, "smiles": "c1ccc(c(c1)C=O)O", "d_calc_s (cal/mol.K)": 2.3635943699594275, "expt_s (cal/K.mol)": "Not available", "calc_h": -21.288806647597085, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "nickname": " 2-hydroxybenzaldehyde", "h_conf": 0.42344318075513393, "expt_h": "Not available", "expt": -4.68, "d_calc_h": 0.7040668073514104, "expt_reference": "SAMPL4_Guthrie", "d_expt_s (cal/K.mol)": "Not available", "calc": -8.809, "h_solv": -21.706458044608517, "d_h_solv": 0.7059156278254399, "d_expt_h": "Not available", "calc_charging": -9.616, "calc_reference": "SAMPL4_Mobley", "expt_h_reference": "Not available"}}
\ No newline at end of file
+{"mobley_1743409": {"d_charging": 0.042, "expt_reference": "10.1139/v91-2", "nickname": " diethyl butanedioate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7387974134984716, "d_h_solv": 0.7005066537227272, "smiles": "CCOC(=O)CCC(=O)OCC", "calc_h": -24.34251784532171, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.053, "iupac": "diethyl butanedioate", "calc_charging": -10.397, "d_calc_h": 0.697757686308288, "d_h_conf": 0.06578621300971196, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -25.087679110094975, "d_calc_s (cal/mol.K)": 2.347032258029306, "expt": -5.71, "calc_vdw": 1.713, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -8.683, "PubChemID": 31249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.52228021238206}, "mobley_9979854": {"d_charging": 0.014, "expt_reference": "10.1039/P29900000291", "nickname": " 111-trifluoropropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7298024766861666, "d_h_solv": 0.7025212377324216, "smiles": "C[C@H](C(F)(F)F)O", "calc_h": -13.811841445223763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "111-trifluoropropan-2-ol", "calc_charging": -5.794, "d_calc_h": 0.7011682359067913, "d_h_conf": 0.043251527702120894, "d_vdw": 0.022, "d_expt": 0.2, "h_solv": -14.537587784703362, "d_calc_s (cal/mol.K)": 2.353346043791167, "expt": -4.2, "calc_vdw": 2.308, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "halogen derivative"], "calc": -3.486, "PubChemID": 6993809, "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"], "calc_s (cal/mol.K)": -34.633041909185856}, "mobley_1873346": {"d_charging": 0.009, "expt_reference": "10.1039/P29900000291", "nickname": " toluene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12225641541884866, "d_h_solv": 0.7002488241786914, "smiles": "Cc1ccccc1", "calc_h": -10.630898444427658, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "toluene", "calc_charging": -2.803, "d_calc_h": 0.6987034315113747, "d_h_conf": 0.046140576897649326, "d_vdw": 0.024, "d_expt": 0.2, "h_solv": -10.752121596663024, "d_calc_s (cal/mol.K)": 2.344962419761724, "expt": -0.9, "calc_vdw": 2.013, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.79, "PubChemID": 1140, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.006535114632435}, "mobley_4715906": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dimethylcyclohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.139052815136583, "d_h_solv": 0.7057704754554947, "smiles": "C[C@@H]1CCCC[C@@H]1C", "calc_h": -9.551475035563271, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,2-dimethylcyclohexane", "calc_charging": 0.02, "d_calc_h": 0.703207557024841, "d_h_conf": 0.06107241899270754, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -9.699835874895493, "d_calc_s (cal/mol.K)": 2.360438644675535, "expt": 1.58, "calc_vdw": 1.665, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.685, "PubChemID": 11416, "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"], "calc_s (cal/mol.K)": -37.68732193715671}, "mobley_3169935": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4280142344762363, "d_h_solv": 0.6962108350168639, "smiles": "c1ccc(c(c1)N)Cl", "calc_h": -16.229236550259884, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-chloroaniline", "calc_charging": -5.961, "d_calc_h": 0.6945653012839565, "d_h_conf": 0.04773163056675059, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.667270370963138, "d_calc_s (cal/mol.K)": 2.331475612776024, "expt": -4.91, "calc_vdw": 1.114, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -4.847, "PubChemID": 7240, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.17620845299307}, "mobley_9729792": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " cyclohepta-1,3,5-triene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12168468029478638, "d_h_solv": 0.7101040573090293, "smiles": "C1C=CC=CC=C1", "calc_h": -11.250878948345417, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "cyclohepta-1,3,5-triene", "calc_charging": -2.056, "d_calc_h": 0.7086324624377119, "d_h_conf": 0.04589009955141249, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -11.368053547433236, "d_calc_s (cal/mol.K)": 2.3782435537373887, "expt": -0.99, "calc_vdw": 1.958, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": -0.098, "PubChemID": 11000, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.40693928675303}, "mobley_6358463": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-bis(trifluoromethyl)benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20266366429728347, "d_h_solv": 0.7184379326203703, "smiles": "c1ccc(c(c1)C(F)(F)F)C(F)(F)F", "calc_h": -11.841897458942185, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1,2-bis(trifluoromethyl)benzene", "calc_charging": -4.084, "d_calc_h": 0.7163525995819159, "d_h_conf": 0.0550551950340835, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -12.040927777026715, "d_calc_s (cal/mol.K)": 2.4049070766629015, "expt": 1.07, "calc_vdw": 2.643, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "aromatic"], "calc": -1.441, "PubChemID": 9818, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.88478101271905}, "mobley_2845466": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3,7,8-tetrachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3385416225983498, "d_h_solv": 0.7110620141232176, "smiles": "c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl", "calc_h": -18.214490713324267, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "2,3,7,8-tetrachlorodibenzo-p-dioxin", "calc_charging": -1.942, "d_calc_h": 0.708550412496831, "d_h_conf": 0.06157957034404136, "d_vdw": 0.038, "d_expt": 1.0, "h_solv": -18.56309600377689, "d_calc_s (cal/mol.K)": 2.380086932466843, "expt": -3.37, "calc_vdw": -0.598, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.54, "PubChemID": 15625, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.57249945773694}, "mobley_6006813": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitrobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10989856662282924, "d_h_solv": 0.7124966468351167, "smiles": "CCCC[N+](=O)[O-]", "calc_h": -12.652078202871053, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-nitrobutane", "calc_charging": -2.382, "d_calc_h": 0.7111788283840837, "d_h_conf": 0.05028251322659808, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -12.781765103370176, "d_calc_s (cal/mol.K)": 2.3867788160350343, "expt": -3.09, "calc_vdw": 0.933, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.449, "PubChemID": 12302, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.57530841144073}, "mobley_5445548": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " cumene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0769792473083941, "d_h_solv": 0.7015961531861095, "smiles": "CC(C)c1ccccc1", "calc_h": -13.27320720971511, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "cumene", "calc_charging": -2.982, "d_calc_h": 0.6994759488769505, "d_h_conf": 0.0552663899844868, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -13.35060708993533, "d_calc_s (cal/mol.K)": 2.348210605635221, "expt": -0.3, "calc_vdw": 2.308, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.674, "PubChemID": 7406, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.25794804532991}, "mobley_3802803": {"d_charging": 0.004, "expt_reference": "SAMPL4_Guthrie", "nickname": " hexyl nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6746017663556911, "d_h_solv": 0.7088533436905806, "smiles": "CCCCCCO[N+](=O)[O-]", "calc_h": -14.53327023161728, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "hexyl nitrate", "calc_charging": -2.614, "d_calc_h": 0.706607726456511, "d_h_conf": 0.060366930881016974, "d_vdw": 0.019, "d_expt": 0.1, "h_solv": -14.621337046706618, "d_calc_s (cal/mol.K)": 2.37083054212335, "expt": -1.66, "calc_vdw": 1.018, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -1.596, "PubChemID": 30209, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.39181697674754}, "mobley_9028462": {"d_charging": 0.007, "expt_reference": "10.1139/v76-032", "nickname": " methyl 2,2,2-trifluoroacetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15393522420404424, "d_h_solv": 0.706409437163603, "smiles": "COC(=O)C(F)(F)F", "calc_h": -10.307273722388345, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "methyl 2,2,2-trifluoroacetate", "calc_charging": -3.428, "d_calc_h": 0.705311007286065, "d_h_conf": 0.041467963506039866, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -10.477423641377355, "d_calc_s (cal/mol.K)": 2.3668821717691855, "expt": -1.1, "calc_vdw": 2.075, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "carboxylic acid ester"], "calc": -1.353, "PubChemID": 9893, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.03278122551852}, "mobley_4305650": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " propanenitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.034362112111167, "d_h_solv": 0.7017164558212298, "smiles": "CCC#N", "calc_h": -11.662046804347483, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "propanenitrile", "calc_charging": -3.732, "d_calc_h": 0.7008914227851729, "d_h_conf": 0.032651202248977815, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -11.705454399290236, "d_calc_s (cal/mol.K)": 2.3517582278195617, "expt": -3.84, "calc_vdw": 1.241, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile"], "calc": -2.491, "PubChemID": 7854, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.75984170500582}, "mobley_1838110": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2-Trichlorotrifluoroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.00128661647791528, "d_h_solv": 0.7069522662789838, "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", "calc_h": -8.577913256332977, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1,1,2-trichloro-1,2,2-trifluoro-ethane", "calc_charging": -0.323, "d_calc_h": 0.7092068795829647, "d_h_conf": 0.07900801938155992, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -8.584538804480776, "d_calc_s (cal/mol.K)": 2.380168961421756, "expt": 1.77, "calc_vdw": 2.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.691, "PubChemID": 6428, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.44210382804957}, "mobley_1770205": {"d_charging": 0.048, "expt_reference": "10.1021/jp806724u", "nickname": " azinphos-methyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.5589186621022217, "d_h_solv": 0.7301728235819482, "smiles": "COP(=S)(OC)SCn1c(=O)c2ccccc2nn1", "calc_h": -31.350164405037503, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.063, "iupac": "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", "calc_charging": -13.511, "d_calc_h": 0.7107823521910361, "d_h_conf": 0.18226095062092607, "d_vdw": 0.041, "d_expt": 1.37, "h_solv": -33.91495048711186, "d_calc_s (cal/mol.K)": 2.3933217641496993, "expt": -10.03, "calc_vdw": -0.595, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["oxo(het)arene", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -14.106, "PubChemID": 2268, "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."], "calc_s (cal/mol.K)": -57.83721081682879}, "mobley_5393242": {"d_charging": 0.023, "expt_reference": "10.1021/jp806724u", "nickname": " diazinon", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3037276480679763, "d_h_solv": 0.7020836513332839, "smiles": "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C", "calc_h": -32.36744177402761, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.049, "iupac": "diazinon", "calc_charging": -13.486, "d_calc_h": 0.6975031106126532, "d_h_conf": 0.08517144741919695, "d_vdw": 0.043, "d_expt": 0.13, "h_solv": -33.68569086220601, "d_calc_s (cal/mol.K)": 2.3452025208669514, "expt": -6.48, "calc_vdw": 2.733, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -10.753, "PubChemID": 3017, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -72.495192936534}, "mobley_1722522": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl butanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17363122321778504, "d_h_solv": 0.7101570947760018, "smiles": "CCCC(=O)OCC", "calc_h": -15.792626940596165, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "ethyl butanoate", "calc_charging": -5.514, "d_calc_h": 0.7081066009131282, "d_h_conf": 0.05582649754816125, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.97933301358604, "d_calc_s (cal/mol.K)": 2.376992082038259, "expt": -2.49, "calc_vdw": 2.133, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.381, "PubChemID": 7762, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.62880073988316}, "mobley_7610437": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpentan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4133867098943718, "d_h_solv": 0.7185515206570259, "smiles": "CC[C@H](C(C)C)O", "calc_h": -15.642454102910051, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2-methylpentan-3-ol", "calc_charging": -4.598, "d_calc_h": 0.717665998568848, "d_h_conf": 0.06843456744017996, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.056433097947455, "d_calc_s (cal/mol.K)": 2.4090279615558896, "expt": -3.88, "calc_vdw": 2.183, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.416, "PubChemID": 11264, "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"], "calc_s (cal/mol.K)": -44.36174443370803}, "mobley_1893937": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chlorohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05108946292049153, "d_h_solv": 0.6948515444307315, "smiles": "CCCCCCCl", "calc_h": -9.519615108360085, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-chlorohexane", "calc_charging": -1.21, "d_calc_h": 0.6928314572458057, "d_h_conf": 0.05912504373338949, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -9.573273256576126, "d_calc_s (cal/mol.K)": 2.3256650027841386, "expt": 0.0, "calc_vdw": 2.471, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 1.261, "PubChemID": 10992, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.15836024940495}, "mobley_9209581": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-dimethylmethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0922875822415068, "d_h_solv": 0.7055972718501842, "smiles": "CN(C)C", "calc_h": -14.705198313384244, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "N,N-dimethylmethanamine", "calc_charging": -4.36, "d_calc_h": 0.7043947940356449, "d_h_conf": 0.04043583244979945, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -14.79147108566165, "d_calc_s (cal/mol.K)": 2.363703731784981, "expt": -3.2, "calc_vdw": 1.724, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)"], "calc": -2.636, "PubChemID": 1146, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.48028949650929}, "mobley_6266306": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " azetidine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02352164714005485, "d_h_solv": 0.7086883879803011, "smiles": "C1CNC1", "calc_h": -14.736836130667143, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "azetidine", "calc_charging": -5.526, "d_calc_h": 0.7093155442853436, "d_h_conf": 0.07320521267202869, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -14.756544754742077, "d_calc_s (cal/mol.K)": 2.3800984043443045, "expt": -5.56, "calc_vdw": 1.666, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "calc": -3.861, "PubChemID": 10422, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.4777331231499}, "mobley_667278": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',3,3',4,4',5-heptachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2010341549990086, "d_h_solv": 0.7067952931393721, "smiles": "c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": 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"smiles": "CC(=O)OCCOC(=O)C", "calc_h": -21.43026488930809, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "2-acetoxyethyl acetate", "calc_charging": -9.575, "d_calc_h": 0.6985792571741423, "d_h_conf": 0.07251489036927992, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -22.333921648376055, "d_calc_s (cal/mol.K)": 2.345985199347815, "expt": -6.34, "calc_vdw": 1.283, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -8.292, "PubChemID": 8121, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.065956361925515}, "mobley_967099": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " 2-nitropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0936428741473004, "d_h_solv": 0.697407032354545, "smiles": "CC(C)[N+](=O)[O-]", "calc_h": -12.115522400337795, 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"Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.453, "PubChemID": 31242, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.38677130204661}, "mobley_819018": {"d_charging": 0.015, "expt_reference": "SAMPL4_Guthrie", "nickname": " (2E)-3,7-dimethylocta-2,6-dien-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6323005612945963, "d_h_solv": 0.7044979202208965, "smiles": "CC(=CCC/C(=C/CO)/C)C", "calc_h": -17.004289204940505, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "(2E)-3,7-dimethylocta-2,6-dien-1-ol", "calc_charging": -5.54, "d_calc_h": 0.7015818286640518, "d_h_conf": 0.06779813150522461, "d_vdw": 0.034, "d_expt": 0.24, "h_solv": -17.630545732353056, "d_calc_s (cal/mol.K)": 2.3563870656353414, "expt": -4.45, "calc_vdw": 3.022, "expt_h_reference": "Not 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"calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.995, "PubChemID": 31285, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.47233949742154}, "mobley_6416775": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " propylcyclopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1182326542566695, "d_h_solv": 0.7018129613868764, "smiles": "CCCC1CCCC1", "calc_h": -9.039213349873535, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "propylcyclopentane", "calc_charging": 0.007, "d_calc_h": 0.6996077523354609, "d_h_conf": 0.06224409832733749, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -9.155396344905942, "d_calc_s (cal/mol.K)": 2.348374449478693, "expt": 2.13, "calc_vdw": 2.094, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.102, 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value.", "Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization."], "calc_s (cal/mol.K)": -46.80820133902915}, "mobley_2972906": {"d_charging": 0.006, "expt_reference": "10.1039/P29900000291", "nickname": " thiophene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.01421726988487338, "d_h_solv": 0.7076258616834481, "smiles": "c1ccsc1", "calc_h": -10.3237579065717, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "thiophene", "calc_charging": -1.878, "d_calc_h": 0.7067627506008071, "d_h_conf": 0.033241988072804866, "d_vdw": 0.02, "d_expt": 0.2, "h_solv": -10.342472473254894, "d_calc_s (cal/mol.K)": 2.3715400558549535, "expt": -1.4, "calc_vdw": 1.519, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -0.359, "PubChemID": 8030, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.421961786254236}, "mobley_6620221": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " carbofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7874421792427482, "d_h_solv": 0.7025002970472177, "smiles": "CC1(Cc2cccc(c2O1)OC(=O)NC)C", "calc_h": -28.38960459127702, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.042, "iupac": "carbofuran", "calc_charging": -11.896, "d_calc_h": 0.6990386521571412, "d_h_conf": 0.07142964122841704, "d_vdw": 0.037, "d_expt": 0.3, "h_solv": -29.181727741928913, "d_calc_s (cal/mol.K)": 2.348815188088715, "expt": -9.61, "calc_vdw": 0.769, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "carbamic acid ester (urethane)", "aromatic", "heterocyclic"], "calc": -11.126, "PubChemID": 2566, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -57.90241352096939}, "mobley_8668219": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17688122081639693, "d_h_solv": 0.7049233943261994, "smiles": "CC[C@@H](C)C(C)C", "calc_h": -7.732306404674091, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,3-dimethylpentane", "calc_charging": 0.009, "d_calc_h": 0.702887351370723, "d_h_conf": 0.05807018964470956, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -7.905185929848401, "d_calc_s (cal/mol.K)": 2.359365520384972, "expt": 2.52, "calc_vdw": 2.615, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.625, "PubChemID": 11260, "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"], "calc_s (cal/mol.K)": -34.73857590029881}, "mobley_632905": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 4-acetylanisole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17789620052440294, "d_h_solv": 0.7049781732168093, "smiles": "CC(=O)c1ccc(cc1)OC", "calc_h": -18.795457882126357, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1-(4-methoxyphenyl)ethanone", "calc_charging": -7.894, "d_calc_h": 0.7024844553900639, "d_h_conf": 0.05994971077587231, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -18.977624105633854, "d_calc_s (cal/mol.K)": 2.358587688875108, "expt": -4.4, "calc_vdw": 1.319, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkyl aryl ether", "aromatic"], "calc": -6.575, "PubChemID": 7476, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.98761657597303}, "mobley_1987439": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " mesitylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11136425843355742, "d_h_solv": 0.7141853090864437, "smiles": "Cc1cc(cc(c1)C)C", "calc_h": -13.915712539394008, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "mesitylene", "calc_charging": -3.038, "d_calc_h": 0.7122041958902045, "d_h_conf": 0.05338258545829494, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -14.029483846348088, "d_calc_s (cal/mol.K)": 2.3908628446431646, "expt": -0.9, "calc_vdw": 2.485, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.553, "PubChemID": 7947, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.8187574690391}, "mobley_6091882": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " ethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.020257871487214682, "d_h_solv": 0.7040247225139085, "smiles": "C=C", "calc_h": -5.034750860522763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.014, "iupac": "ethylene", "calc_charging": -0.301, "d_calc_h": 0.7036056728663546, "d_h_conf": 0.024684848345174377, "d_vdw": 0.014, "d_expt": 0.6, "h_solv": -5.046529291371912, "d_calc_s (cal/mol.K)": 2.36037210009774, "expt": 1.28, "calc_vdw": 2.629, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.328, "PubChemID": 6325, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -24.694787390651562}, "mobley_5880265": {"d_charging": 0.023, "expt_reference": "10.1021/ct050097l", "nickname": " 2-butoxyethanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.950933038896038, "d_h_solv": 0.7037269899587961, "smiles": "CCCCOCCO", "calc_h": -17.943670876040414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "2-butoxyethanol", "calc_charging": -5.807, "d_calc_h": 0.7006947067440534, "d_h_conf": 0.06874257057322125, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -20.899512903612262, "d_calc_s (cal/mol.K)": 2.353071590309345, "expt": -6.25, "calc_vdw": 1.957, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "dialkyl ether"], "calc": -3.85, "PubChemID": 8133, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.2704037432179}, "mobley_3167746": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " octane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23645941857779915, "d_h_solv": 0.7011914586426414, "smiles": "CCCCCCCC", "calc_h": -8.1595781458891, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "octane", "calc_charging": 0.009, "d_calc_h": 0.6990745404077978, "d_h_conf": 0.06621793641464735, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.38962850438561, "d_calc_s (cal/mol.K)": 2.3468655123154205, "expt": 2.88, "calc_vdw": 3.079, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 3.088, "PubChemID": 356, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.72456195166561}, "mobley_5079234": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " heptan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24998358955103775, "d_h_solv": 0.7041622349840956, "smiles": "CCCCCCCO", "calc_h": -16.571511046699015, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "heptan-1-ol", "calc_charging": -5.164, "d_calc_h": 0.7013978456596228, "d_h_conf": 0.0707515402046588, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -16.82479402743104, "d_calc_s (cal/mol.K)": 2.354796484966472, "expt": -4.21, "calc_vdw": 2.247, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.917, "PubChemID": 8129, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.79745445815535}, "mobley_4434915": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " chloromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0249619443132062, "d_h_solv": 0.7069465336383705, "smiles": "CCl", "calc_h": -6.483035475774159, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.015, "iupac": "chloromethane", "calc_charging": -1.14, "d_calc_h": 0.7065437950919847, "d_h_conf": 0.020265154309036762, "d_vdw": 0.015, "d_expt": 0.6, "h_solv": -6.512039969079318, "d_calc_s (cal/mol.K)": 2.370293486342912, "expt": -0.55, "calc_vdw": 1.904, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.764, "PubChemID": 6327, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -24.306676088459366}, "mobley_7690440": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " methyldisulfanylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.002748630054801187, "d_h_solv": 0.7081652563605123, "smiles": "CSSC", "calc_h": -9.309666595114322, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "methyldisulfanylmethane", "calc_charging": -2.133, "d_calc_h": 0.7073762000647726, "d_h_conf": 0.034954433656624394, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.29814143243134, "d_calc_s (cal/mol.K)": 2.373698563509558, "expt": -1.83, "calc_vdw": 2.039, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["disulfide"], "calc": -0.093, "PubChemID": 12232, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.91285123298448}, "mobley_718988": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " heptan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5412331228514226, "d_h_solv": 0.707782407270271, "smiles": "CCCCCCCN", "calc_h": -16.59607236823649, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "heptan-1-amine", "calc_charging": -4.94, "d_calc_h": 0.7051729810912258, "d_h_conf": 0.06953253325381054, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -17.14437946493625, "d_calc_s (cal/mol.K)": 2.3674460684093717, "expt": -3.79, "calc_vdw": 2.387, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.554, "PubChemID": 8127, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.097341500038546}, "mobley_3211679": {"d_charging": 0.004, "expt_reference": "SAMPL4_Guthrie", "nickname": " cyclohexene", "expt_s (cal/K.mol)": -35.55931268, "expt_h": -8.334139219999999, "h_conf": 0.17326834493633866, "d_h_solv": 0.7074702131165872, "smiles": "C1CCC=CC1", "calc_h": -8.967469368179081, "d_expt_s (cal/K.mol)": 2.46893198, "d_expt_h": 0.7170179999999999, "d_calc": 0.023, "iupac": "cyclohexene", "calc_charging": -0.525, "d_calc_h": 0.7059045353452799, "d_h_conf": 0.047489673814045404, "d_vdw": 0.023, "d_expt": 0.1, "h_solv": -9.151829712837973, "d_calc_s (cal/mol.K)": 2.3688718179150956, "expt": 0.14, "calc_vdw": 1.7, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.175, "PubChemID": 8079, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.0180089491165}, "mobley_5471704": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isopentyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3046236471899565, "d_h_solv": 0.706874235180521, "smiles": "CC(C)CCOC(=O)C", "calc_h": -17.046216067008572, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "isopentyl acetate", "calc_charging": -5.224, "d_calc_h": 0.7045286389421026, "d_h_conf": 0.05920346222530372, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -17.354669002357817, "d_calc_s (cal/mol.K)": 2.365287021390362, "expt": -2.21, "calc_vdw": 2.157, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.067, "PubChemID": 31276, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.88652043269687}, "mobley_3686115": {"d_charging": 0.03, "expt_reference": "10.1021/jm070549+", "nickname": " 1,1-diethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.2983256452921392, "d_h_solv": 0.7186015682483456, "smiles": "CCOC(C)OCC", "calc_h": -15.324643569891123, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,1-diethoxyethane", "calc_charging": -4.285, "d_calc_h": 0.7157118419994696, "d_h_conf": 0.06779113317642976, "d_vdw": 0.028, "d_expt": 0.2, "h_solv": -16.61878170988991, "d_calc_s (cal/mol.K)": 2.404444861413789, "expt": -3.28, "calc_vdw": 2.489, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["acetal"], "calc": -1.795, "PubChemID": 7765, "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"], "calc_s (cal/mol.K)": -45.37864688878458}, "mobley_9897248": {"d_charging": 0.017, "expt_reference": "SAMPL4_Guthrie", "nickname": " nerol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7701695151291411, "d_h_solv": 0.7098941973909252, "smiles": "CC(=CCC/C(=C\\CO)/C)C", "calc_h": -14.40990436393804, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "(2Z)-3,7-dimethylocta-2,6-dien-1-ol", "calc_charging": -5.468, "d_calc_h": 0.7072802794287616, "d_h_conf": 0.07573802988936358, "d_vdw": 0.033, "d_expt": 0.25, "h_solv": 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0.01, "expt_reference": "10.1021/ct050097l", "nickname": " ethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03858598807235116, "d_h_solv": 0.7233100788710358, "smiles": "CCOc1ccccc1", "calc_h": -13.904961762840685, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "ethoxybenzene", "calc_charging": -4.136, "d_calc_h": 0.7214248805739337, "d_h_conf": 0.05289251999976181, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -13.939575730297781, "d_calc_s (cal/mol.K)": 2.4214926889642325, "expt": -2.22, "calc_vdw": 1.881, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aromatic"], "calc": -2.254, "PubChemID": 7674, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.0775172324021}, "mobley_3589456": {"d_charging": 0.017, "expt_reference": "10.1139/v80-201", "nickname": " 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1.157, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -4.014, "PubChemID": 8027, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.7347621531831}, "mobley_3690931": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " propyl butanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.33681792075401007, "d_h_solv": 0.7069094382747564, "smiles": "CCCC(=O)OCCC", "calc_h": -16.14535953596169, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "propyl butanoate", "calc_charging": -5.137, "d_calc_h": 0.704166058166636, "d_h_conf": 0.06462678771832416, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -16.495356464938347, "d_calc_s (cal/mol.K)": 2.364072095651092, "expt": -2.28, "calc_vdw": 2.383, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.754, "PubChemID": 7770, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.91483996633134}, "mobley_1821184": {"d_charging": 0.016, "expt_reference": "10.1021/bi00507a030", "nickname": " 3-methyl-1H-indole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1808791476425417, "d_h_solv": 0.7060220299559694, "smiles": "Cc1c[nH]c2c1cccc2", "calc_h": -21.87272004453007, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "3-methyl-1H-indole", "calc_charging": -9.2, "d_calc_h": 0.7041687038204563, "d_h_conf": 0.05342512411360574, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -22.045053870658723, "d_calc_s (cal/mol.K)": 2.364230847923266, "expt": -5.88, "calc_vdw": 1.039, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -8.161, "PubChemID": 6736, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.989334377092305}, "mobley_7417968": {"d_charging": 0.018, "expt_reference": "SAMPL4_Guthrie", "nickname": " 2-ethoxyethyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.47054410329995205, "d_h_solv": 0.7132833421217559, "smiles": "CCOCCOC(=O)C", "calc_h": -19.691111078618633, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2-ethoxyethyl acetate", "calc_charging": -7.661, "d_calc_h": 0.7103114275515594, "d_h_conf": 0.06965541520344411, "d_vdw": 0.028, "d_expt": 0.1, "h_solv": -20.16027396740164, "d_calc_s (cal/mol.K)": 2.3849658880766857, "expt": -5.31, "calc_vdw": 1.91, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "carboxylic acid ester"], "calc": -5.751, 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(cal/mol.K)": -40.434566199983166}, "mobley_5123639": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylpentan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02910479679155359, "d_h_solv": 0.7052449542442963, "smiles": "C[C@H](CC(C)C)O", "calc_h": -16.395668445120464, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "4-methylpentan-2-ol", "calc_charging": -5.159, "d_calc_h": 0.7046423031921584, "d_h_conf": 0.07699969749096729, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.441999070775854, "d_calc_s (cal/mol.K)": 2.3653825503583694, "expt": -3.73, "calc_vdw": 2.252, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.907, "PubChemID": 7910, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.24121564689071}, "mobley_1849020": {"d_charging": 0.028, "expt_reference": "10.1021/jp806724u", "nickname": " carbophenothion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.153223155682559, "d_h_solv": 0.7190652315337953, "smiles": "CCOP(=S)(OCC)SCSc1ccc(cc1)Cl", "calc_h": -24.641631424949082, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.053, "iupac": "4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane", "calc_charging": -9.711, "d_calc_h": 0.7006593249101313, "d_h_conf": 0.1963246894404957, "d_vdw": 0.045, "d_expt": 0.83, "h_solv": -26.79748982601745, "d_calc_s (cal/mol.K)": 2.35673656268349, "expt": -6.5, "calc_vdw": 2.687, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "thiophosphoric acid ester", "aromatic"], "calc": -7.024, "PubChemID": 13081, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization."], "calc_s (cal/mol.K)": -59.089825339423385}, "mobley_9741965": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1,3-bis-(nitrooxy)butane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5397503593151296, "d_h_solv": 0.7037449073804637, "smiles": "C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]", "calc_h": -18.000898507485545, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1,3-bis-(nitrooxy)butane", "calc_charging": -4.002, "d_calc_h": 0.7012464380861263, "d_h_conf": 0.06974769212826089, "d_vdw": 0.019, "d_expt": 0.39, "h_solv": -18.55296534116288, "d_calc_s (cal/mol.K)": 2.353046479020007, "expt": -4.29, "calc_vdw": -0.942, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -4.944, "PubChemID": 138747, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.793052180062205}, "mobley_5390332": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl butanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1761084213513463, "d_h_solv": 0.7053009317335517, "smiles": "CCCC(=O)OC", "calc_h": -14.691524854441013, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "methyl butanoate", "calc_charging": -5.372, "d_calc_h": 0.7036422868159735, "d_h_conf": 0.05149324370926985, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.858403803176051, "d_calc_s (cal/mol.K)": 2.3617645989252507, "expt": -2.83, "calc_vdw": 1.82, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.552, "PubChemID": 12180, "notes": ["Experimental uncertainty not presently available, so 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-55.955593756246856}, "mobley_646007": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pyrrolidine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1325482091352945, "d_h_solv": 0.7141134006845636, "smiles": "C1CCNC1", "calc_h": -16.58396695877127, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "pyrrolidine", "calc_charging": -5.146, "d_calc_h": 0.7127747019999937, "d_h_conf": 0.04318813220340195, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -16.717131031508462, "d_calc_s (cal/mol.K)": 2.391902366099766, "expt": -5.48, "calc_vdw": 0.868, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "calc": -4.278, "PubChemID": 31268, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.27441542435443}, "mobley_755351": {"d_charging": 0.016, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2837425866428635, "d_h_solv": 0.7026414066433309, "smiles": "COc1cccc(c1)N", "calc_h": -20.04542206796941, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-methoxyaniline", "calc_charging": -8.288, "d_calc_h": 0.7007529231519928, "d_h_conf": 0.051719551755597434, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.335877728243602, "d_calc_s (cal/mol.K)": 2.3524896716688017, "expt": -7.29, "calc_vdw": 1.088, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -7.201, "PubChemID": 10824, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.08040270994268}, "mobley_7774695": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N-methylaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16559721735103672, "d_h_solv": 0.7052246509337966, "smiles": "CNc1ccccc1", "calc_h": -18.399492797294442, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "N-methylaniline", "calc_charging": -7.12, "d_calc_h": 0.7034417692949466, "d_h_conf": 0.051003058647602885, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -18.561382370759738, "d_calc_s (cal/mol.K)": 2.3613593515243845, "expt": -4.69, "calc_vdw": 1.401, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "calc": -5.719, "PubChemID": 7515, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.53058124197365}, "mobley_5200358": {"d_charging": 0.034, "expt_reference": "10.1021/jp806724u", "nickname": " aldicarb", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6230561422465516, "d_h_solv": 0.7156748059569995, "smiles": "CC(C)(/C=N\\OC(=O)NC)SC", "calc_h": -25.394839951355607, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.047, "iupac": "aldicarb", "calc_charging": -10.913, "d_calc_h": 0.7103394491049586, "d_h_conf": 0.09109807896057291, "d_vdw": 0.033, "d_expt": 0.1, "h_solv": -26.02195273225412, "d_calc_s (cal/mol.K)": 2.3876996191610407, "expt": -9.84, "calc_vdw": 1.234, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "carbamic acid"], "calc": -9.679, "PubChemID": 9570071, "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"], "calc_s (cal/mol.K)": -52.71118548165557}, "mobley_2789243": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 3-chloropyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10305520237008561, "d_h_solv": 0.7032641851920461, "smiles": "c1cc(cnc1)Cl", "calc_h": -13.400573391838407, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "3-chloropyridine", "calc_charging": -3.802, "d_calc_h": 0.7020614630697328, "d_h_conf": 0.04015146396132553, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -13.516328045748558, "d_calc_s (cal/mol.K)": 2.356218144479673, "expt": -4.01, "calc_vdw": 1.036, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic", "heterocyclic"], "calc": -2.767, "PubChemID": 12287, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.66517991560761}, "mobley_1036761": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " cyclohexanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3777170992197406, "d_h_solv": 0.705886018749586, "smiles": "C1CCC(CC1)N", "calc_h": -17.114617337228992, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "cyclohexanamine", "calc_charging": -5.021, "d_calc_h": 0.7039525935919787, "d_h_conf": 0.05457809007133522, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.48445099061289, "d_calc_s (cal/mol.K)": 2.3629355331135224, "expt": -4.59, "calc_vdw": 1.068, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.953, "PubChemID": 7965, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.144280856042236}, "mobley_2501588": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " profluralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7198594467755757, "d_h_solv": 0.7174175957218168, "smiles": "CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -17.232327975909357, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "profluralin", "calc_charging": -3.482, "d_calc_h": 0.7124502989030727, "d_h_conf": 0.08744683713143508, "d_vdw": 0.045, "d_expt": 1.37, "h_solv": -17.962485196752223, "d_calc_s (cal/mol.K)": 2.394331833224718, "expt": -2.45, "calc_vdw": 1.526, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -1.956, "PubChemID": 33500, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -51.23705509276994}, "mobley_6743808": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " 3,4-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.31807788489247696, "d_h_solv": 0.7021416650181408, "smiles": "Cc1ccc(cc1C)O", "calc_h": -17.590536912430252, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "3,4-dimethylphenol", "calc_charging": -7.023, "d_calc_h": 0.6991414516788068, "d_h_conf": 0.0658305156514783, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.918013696235413, "d_calc_s (cal/mol.K)": 2.3477031417831977, "expt": -6.5, "calc_vdw": 1.552, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.471, "PubChemID": 7249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.649125985008396}, "mobley_8916409": {"d_charging": 0.031, "expt_reference": "10.1021/jp806724u", "nickname": " butanedioic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 3.8919618645020386, "d_h_solv": 0.7538464263475186, "smiles": "CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC", "calc_h": -28.404777674928482, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.055, "iupac": "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate", "calc_charging": -13.385, "d_calc_h": 0.7081162733277881, "d_h_conf": 0.28905569632435685, "d_vdw": 0.045, "d_expt": 0.21, "h_solv": -32.30057105046826, "d_calc_s (cal/mol.K)": 2.3821868530717207, "expt": -8.15, "calc_vdw": 2.191, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester", "thiophosphoric acid ester"], "calc": -11.194, "PubChemID": 12358970, "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."], "calc_s (cal/mol.K)": -57.725231175342884}, "mobley_3234716": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " p-xylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07025982553699028, "d_h_solv": 0.7005725118272509, "smiles": "Cc1ccc(cc1)C", "calc_h": -11.80848249940209, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "p-xylene", "calc_charging": -2.918, "d_calc_h": 0.6985138468591056, "d_h_conf": 0.05393014324896838, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.877729492228257, "d_calc_s (cal/mol.K)": 2.344708412072137, "expt": -0.8, "calc_vdw": 2.259, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.658, "PubChemID": 7809, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.39890155761225}, "mobley_2844990": {"d_charging": 0.006, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,3,7-tetrachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2527000738727099, "d_h_solv": 0.709073843520383, "smiles": "c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl", "calc_h": -16.971147428808763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,2,3,7-tetrachlorodibenzo-p-dioxin", "calc_charging": -2.199, "d_calc_h": 0.7063888471109842, "d_h_conf": 0.06272650847231964, "d_vdw": 0.039, "d_expt": 1.0, "h_solv": -17.228645201926884, "d_calc_s (cal/mol.K)": 2.3728479974490035, "expt": -3.84, "calc_vdw": -0.461, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.66, "PubChemID": 48889, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.9998236753606}, "mobley_1662128": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " but-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08091799891664224, "d_h_solv": 0.7048920478322688, "smiles": "CCC=C", "calc_h": -6.684790697532662, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "but-1-ene", "calc_charging": -0.353, "d_calc_h": 0.7038477223802687, "d_h_conf": 0.03939063626077793, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -6.755683504431758, "d_calc_s (cal/mol.K)": 2.36166968780029, "expt": 1.38, "calc_vdw": 2.719, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.367, "PubChemID": 7844, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.35985476281289}, "mobley_2279874": {"d_charging": 0.021, "expt_reference": "10.1039/F19736901577", "nickname": " trimethoxymethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3312530461551952, "d_h_solv": 0.6973895059353286, "smiles": "COC(OC)OC", "calc_h": -17.000207721908737, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "trimethoxymethane", "calc_charging": -6.136, "d_calc_h": 0.694997651775383, "d_h_conf": 0.05807076974055633, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -18.335598309115166, "d_calc_s (cal/mol.K)": 2.3335031188335993, "expt": -4.42, "calc_vdw": 1.511, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester"], "calc": -4.625, "PubChemID": 9005, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.50665008186731}, "mobley_7176248": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " trifluralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.46893747591888063, "d_h_solv": 0.7080467704867871, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -19.38486924175959, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "trifluralin", "calc_charging": -3.503, "d_calc_h": 0.7035330463859549, "d_h_conf": 0.08235769330346653, "d_vdw": 0.045, "d_expt": 0.1, "h_solv": -19.863843000057436, "d_calc_s (cal/mol.K)": 2.3644834553055505, "expt": -3.25, "calc_vdw": 1.479, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -2.023, "PubChemID": 5569, "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."], "calc_s (cal/mol.K)": -58.23199477363605}, "mobley_5346580": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3,3-dimethylbutan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12008571839578895, "d_h_solv": 0.7092135955948263, "smiles": "CC(=O)C(C)(C)C", "calc_h": -15.092436135508251, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3,3-dimethylbutan-2-one", "calc_charging": -5.35, "d_calc_h": 0.7074851027045507, "d_h_conf": 0.04977365424729124, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.213113100411798, "d_calc_s (cal/mol.K)": 2.374774312191886, "expt": -3.11, "calc_vdw": 2.116, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.234, "PubChemID": 6416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.773389688104146}, "mobley_2577969": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pyrene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18331056128200432, "d_h_solv": 0.7088690268141176, "smiles": "c1cc2ccc3cccc4c3c2c(c1)cc4", "calc_h": -20.2096269436297, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "pyrene", "calc_charging": -6.843, "d_calc_h": 0.7054338902356841, "d_h_conf": 0.07063697421006243, "d_vdw": 0.035, "d_expt": 0.6, "h_solv": -20.386834107886326, "d_calc_s (cal/mol.K)": 2.3692891115646777, "expt": -4.52, "calc_vdw": 0.053, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -6.79, "PubChemID": 31423, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.00964931621567}, "mobley_7142697": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5263719411396979, "d_h_solv": 0.7087660887009727, "smiles": "CCCCCN", "calc_h": -15.086198455286649, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "pentan-1-amine", "calc_charging": -4.93, "d_calc_h": 0.7066928696042893, "d_h_conf": 0.06120697245202006, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.623353400252759, "d_calc_s (cal/mol.K)": 2.372119230227773, "expt": -4.09, "calc_vdw": 2.095, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.835, "PubChemID": 8060, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.090720963564145}, "mobley_5282042": {"d_charging": 0.022, "expt_reference": "SAMPL4_Guthrie", "nickname": " amitriptyline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.49899610819514295, "d_h_solv": 0.7112815727481145, "smiles": "CN(C)CCC=C1c2ccccc2CCc3c1cccc3", "calc_h": -28.62071281158751, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "Amitriptyline", "calc_charging": -9.584, "d_calc_h": 0.7068348806733559, "d_h_conf": 0.09355736057173263, "d_vdw": 0.045, "d_expt": 0.6, "h_solv": -29.12646989718922, "d_calc_s (cal/mol.K)": 2.37665980512166, "expt": -7.43, "calc_vdw": 2.235, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "alkene", "aromatic"], "calc": -7.349, "PubChemID": 2160, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -71.3456743638689}, "mobley_7573149": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " propyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.29031272642211187, "d_h_solv": 0.7089925588551566, "smiles": "CCCOC(=O)C", "calc_h": -15.036104996899667, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "propyl acetate", "calc_charging": -5.413, "d_calc_h": 0.7073944728756987, "d_h_conf": 0.04975762007340636, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.334481032105398, "d_calc_s (cal/mol.K)": 2.3743402869367456, "expt": -2.79, "calc_vdw": 1.927, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.486, "PubChemID": 7997, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.7392419818872}, "mobley_3980099": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,3-trichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15736883339881522, "d_h_solv": 0.6980172791929002, "smiles": "c1cc(c(c(c1)Cl)Cl)Cl", "calc_h": -11.223998835646853, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,2,3-trichlorobenzene", "calc_charging": -1.66, "d_calc_h": 0.696476770027598, "d_h_conf": 0.04589840223264337, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.380387945456967, "d_calc_s (cal/mol.K)": 2.338018653880043, "expt": -1.24, "calc_vdw": 1.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.51, "PubChemID": 6895, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.934928175907615}, "mobley_547634": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2079788685347834, "d_h_solv": 0.69678898491666, "smiles": "Cc1cc2ccccc2cc1C", "calc_h": -16.205226113639583, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2,3-dimethylnaphthalene", "calc_charging": -4.663, "d_calc_h": 0.6943020614734584, "d_h_conf": 0.06045987044812887, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.419717790323347, "d_calc_s (cal/mol.K)": 2.3313293974578966, "expt": -2.78, "calc_vdw": 1.709, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.953, "PubChemID": 11386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.44818418124966}, "mobley_3414356": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpentan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08421788945866124, "d_h_solv": 0.7117648022560684, "smiles": "CCCC(C)(C)O", "calc_h": -15.708089355646734, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2-methylpentan-2-ol", "calc_charging": -5.047, "d_calc_h": 0.7099353330643359, "d_h_conf": 0.057398135256679104, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.791654701742326, "d_calc_s (cal/mol.K)": 2.3832598051211606, "expt": -3.92, "calc_vdw": 2.269, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -2.779, "PubChemID": 11543, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.364378184292256}, "mobley_9507933": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,5-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18439463751940943, "d_h_solv": 0.6978508327771529, "smiles": "Cc1ccc(nc1)C", "calc_h": -15.536584911496902, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,5-dimethylpyridine", "calc_charging": -4.854, "d_calc_h": 0.6961942551881153, "d_h_conf": 0.04801251816963965, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.720377508308651, "d_calc_s (cal/mol.K)": 2.336934727209809, "expt": -4.72, "calc_vdw": 1.689, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.165, "PubChemID": 11526, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.494499116206285}, "mobley_4193752": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " nitrobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23148681238550806, "d_h_solv": 0.7060670172856713, "smiles": "c1ccc(cc1)[N+](=O)[O-]", "calc_h": -14.215654805722806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "nitrobenzene", "calc_charging": -3.713, "d_calc_h": 0.7044366089905433, "d_h_conf": 0.04722950712927722, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -14.440919995591884, "d_calc_s (cal/mol.K)": 2.3643007269985286, "expt": -4.12, "calc_vdw": 0.253, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.46, "PubChemID": 7416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.074642984144916}, "mobley_7239499": {"d_charging": 0.009, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1-chlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2574239652104313, "d_h_solv": 0.7066045277313391, "smiles": "c1ccc2c(c1)Oc3cccc(c3O2)Cl", "calc_h": -17.06614979886399, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "1-chlorodibenzo-p-dioxin", "calc_charging": -4.609, "d_calc_h": 0.7043048208745613, "d_h_conf": 0.05847716026338558, "d_vdw": 0.034, "d_expt": 0.1, "h_solv": -17.33221548458222, "d_calc_s (cal/mol.K)": 2.365164972301402, "expt": -3.52, "calc_vdw": 0.136, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -4.473, "PubChemID": 37207, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.237631389783644}, "mobley_7983227": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylbutan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1762898306234769, "d_h_solv": 0.7065654966636908, "smiles": "CC[C@@H](C)CO", "calc_h": -14.355577866368549, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2-methylbutan-1-ol", "calc_charging": -4.939, "d_calc_h": 0.7053208186601203, "d_h_conf": 0.06788188349481476, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -14.54642761957708, "d_calc_s (cal/mol.K)": 2.3673902920742345, "expt": -4.42, "calc_vdw": 1.944, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.995, "PubChemID": 8723, "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"], "calc_s (cal/mol.K)": -38.10356487126798}, "mobley_1417007": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " captan", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2931781032591756, "d_h_solv": 0.703351099800518, "smiles": "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "calc_h": -25.14490667078826, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "captan", "calc_charging": -8.721, "d_calc_h": 0.70079524415862, "d_h_conf": 0.06210732209420423, "d_vdw": 0.038, "d_expt": 1.93, "h_solv": -25.450420004396104, "d_calc_s (cal/mol.K)": 2.354304464720173, "expt": -9.01, "calc_vdw": 0.003, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "carboxylic acid imide, N-substituted", "alkene", "heterocyclic"], "calc": -8.718, "PubChemID": 8606, "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"], "calc_s (cal/mol.K)": -55.096114944787054}, "mobley_8558116": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylmorpholine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.039798451063264816, "d_h_solv": 0.7086861769366757, "smiles": "CN1CCOCC1", "calc_h": -18.55255564953768, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-methylmorpholine", "calc_charging": -6.282, "d_calc_h": 0.7071279571859397, "d_h_conf": 0.04829212809992515, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -18.599550767203898, "d_calc_s (cal/mol.K)": 2.3735773777524574, "expt": -6.32, "calc_vdw": 0.508, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -5.774, "PubChemID": 7972, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.859485660029115}, "mobley_6190089": {"d_charging": 0.016, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,1,2,2-tetrachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10873488743570564, "d_h_solv": 0.7071076959563646, "smiles": "C(C(Cl)Cl)(Cl)Cl", "calc_h": -10.7586180007238, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,1,2,2-tetrachloroethane", "calc_charging": -1.862, "d_calc_h": 0.7061719006034619, "d_h_conf": 0.03406682640418717, "d_vdw": 0.024, "d_expt": 0.1, "h_solv": -10.86380956066878, "d_calc_s (cal/mol.K)": 2.3705085153020264, "expt": -2.37, "calc_vdw": 1.329, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.534, "PubChemID": 6591, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.293536812758006}, "mobley_9414831": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1168133132420229, "d_h_solv": 0.7063385369237543, "smiles": "Cc1cccc2c1cccc2", "calc_h": -15.809018828893386, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1-methylnaphthalene", "calc_charging": -4.602, "d_calc_h": 0.7042528045703396, "d_h_conf": 0.05500393301373876, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -15.929872295743197, "d_calc_s (cal/mol.K)": 2.3643627630164823, "expt": -2.44, "calc_vdw": 1.39, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -3.212, "PubChemID": 7002, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.2506081800885}, "mobley_6102880": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " diphenyl ether", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.33406980967333977, "d_h_solv": 0.7127883626017054, "smiles": "c1ccc(cc1)Oc2ccccc2", "calc_h": -14.68310615507653, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "diphenyl ether", "calc_charging": -4.598, "d_calc_h": 0.7103242195902594, "d_h_conf": 0.06417872890333848, "d_vdw": 0.032, "d_expt": 0.69, "h_solv": -15.002646556948132, "d_calc_s (cal/mol.K)": 2.385166751553336, "expt": -2.87, "calc_vdw": 1.788, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aromatic"], "calc": -2.81, "PubChemID": 7583, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.822593174833244}, "mobley_4218209": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2678254707992324, "d_h_solv": 0.7029812253968102, "smiles": "COc1ccc(cc1)N", "calc_h": -19.806355432301643, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-methoxyaniline", "calc_charging": -8.043, "d_calc_h": 0.7010337025604098, "d_h_conf": 0.052531655649154914, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.07369832446184, "d_calc_s (cal/mol.K)": 2.3534305489437113, "expt": -7.48, "calc_vdw": 1.027, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -7.016, "PubChemID": 7732, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.899062325345106}, "mobley_4587267": {"d_charging": 0.079, "expt_reference": "SAMPL4_Guthrie", "nickname": " mannitol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 10.483382657632589, "d_h_solv": 0.7047755456817006, "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O", "calc_h": -34.207386910376954, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.085, "iupac": "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol", "calc_charging": -17.759, "d_calc_h": 0.6949141290014836, "d_h_conf": 0.1282529144991758, "d_vdw": 0.031, "d_expt": 0.32, "h_solv": -44.69312243085486, "d_calc_s (cal/mol.K)": 2.3481244770815373, "expt": -23.62, "calc_vdw": -0.403, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "secondary alcohol", "1,2-diol"], "calc": -18.162, "PubChemID": 6251, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.81649139821216}, "mobley_6497672": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " but-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11860671814302998, "d_h_solv": 0.7040049407856657, "smiles": "C/C=C/C=O", "calc_h": -12.645583533538229, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "but-2-enal", "calc_charging": -5.506, "d_calc_h": 0.7028243497988723, "d_h_conf": 0.04029136468821304, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -12.770154999638303, "d_calc_s (cal/mol.K)": 2.3584390088987592, "expt": -4.22, "calc_vdw": 2.165, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -3.341, "PubChemID": 447466, "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"], "calc_s (cal/mol.K)": -31.20772608934506}, "mobley_4506634": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-bromo-2-chloro-1,1,1-trifluoro-ethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08874934616971283, "d_h_solv": 0.7039037014578504, "smiles": "[C@@H](C(F)(F)F)(Cl)Br", "calc_h": -9.233163199374758, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-bromo-2-chloro-1,1,1-trifluoro-ethane", "calc_charging": -1.55, "d_calc_h": 0.7030191027212401, "d_h_conf": 0.033877279365263906, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -9.332490804968808, "d_calc_s (cal/mol.K)": 2.3591991834402544, "expt": -0.11, "calc_vdw": 1.757, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkyl bromide"], "calc": 0.206, "PubChemID": 445258, "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"], "calc_s (cal/mol.K)": -31.659108500334593}, "mobley_1592519": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl hexanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2551707872643969, "d_h_solv": 0.710183775438409, "smiles": "CCCCCC(=O)OCC", "calc_h": -17.406382021090394, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "ethyl hexanoate", "calc_charging": -5.351, "d_calc_h": 0.7074167353269729, "d_h_conf": 0.06666477153432276, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -17.663542583804507, "d_calc_s (cal/mol.K)": 2.3752675463323896, "expt": -2.23, "calc_vdw": 2.422, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.929, "PubChemID": 31265, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.55737722988561}, "mobley_2457863": {"d_charging": 0.025, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methoxyphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5659373476948089, "d_h_solv": 0.7092424861442839, "smiles": "COc1cccc(c1)O", "calc_h": -18.609570476379304, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "3-methoxyphenol", "calc_charging": -8.075, "d_calc_h": 0.7073844785946899, "d_h_conf": 0.052435385291304246, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -19.171025195112485, "d_calc_s (cal/mol.K)": 2.375649628913519, "expt": -7.66, "calc_vdw": 1.106, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "calc": -6.969, "PubChemID": 9007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.04266468683315}, "mobley_4465023": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " (Z)-1,2-dichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.008449138931217594, "d_h_solv": 0.7045221713940366, "smiles": "C(=C\\Cl)\\Cl", "calc_h": -8.429500729567735, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "(Z)-1,2-dichloroethylene", "calc_charging": -0.774, "d_calc_h": 0.7039440260979858, "d_h_conf": 0.02630089426371075, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.436027787682832, "d_calc_s (cal/mol.K)": 2.3619925617479978, "expt": -1.17, "calc_vdw": 1.931, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "alkene"], "calc": 1.156, "PubChemID": 643833, "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"], "calc_s (cal/mol.K)": -32.149926981612396}, "mobley_6619554": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl pentanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3058236717456488, "d_h_solv": 0.7001690054634068, "smiles": "CCCCC(=O)OCC", "calc_h": -16.364874637602043, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "ethyl pentanoate", "calc_charging": -5.333, "d_calc_h": 0.6979010888180044, "d_h_conf": 0.059639608972926146, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -16.67137813699992, "d_calc_s (cal/mol.K)": 2.3430798005239604, "expt": -2.49, "calc_vdw": 2.223, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.11, "PubChemID": 10882, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.45706737414739}, "mobley_994483": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " bromoethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07387946546774768, "d_h_solv": 0.6942815720633854, "smiles": "CCBr", "calc_h": -7.611614084584289, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "bromoethane", "calc_charging": -1.131, "d_calc_h": 0.6934586584480725, "d_h_conf": 0.03125735072550347, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -7.690275407421648, "d_calc_s (cal/mol.K)": 2.326744588649428, "expt": -0.74, "calc_vdw": 1.618, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.487, "PubChemID": 6332, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.16288473783092}, "mobley_1857976": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08498768649019056, "d_h_solv": 0.697996258972869, "smiles": "C(CCl)Cl", "calc_h": -9.321723944725818, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1,2-dichloroethane", "calc_charging": -2.072, "d_calc_h": 0.6970901659194985, "d_h_conf": 0.034108840836134094, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -9.40503855693366, "d_calc_s (cal/mol.K)": 2.339112557695786, "expt": -1.79, "calc_vdw": 1.709, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.363, "PubChemID": 11, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.047707344376384}, "mobley_4338603": {"d_charging": 0.019, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 6-chlorouracil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.25883949235078596, "d_h_solv": 0.6951624232283465, "smiles": "c1c(=O)[nH]c(=O)[nH]c1Cl", "calc_h": -29.13103369935925, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "6-chlorouracil", "calc_charging": -14.062, "d_calc_h": 0.6937059276202633, "d_h_conf": 0.04486030975428661, "d_vdw": 0.024, "d_expt": 1.22, "h_solv": -29.394678034423844, "d_calc_s (cal/mol.K)": 2.3290231050685937, "expt": -15.83, "calc_vdw": -1.066, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -15.128, "PubChemID": 73272, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.96640516303623}, "mobley_8449031": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-diethylethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.0020721596455081266, "d_h_solv": 0.7074245302481829, "smiles": "CCN(CC)CC", "calc_h": -16.936947855299877, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "N,N-diethylethanamine", "calc_charging": -4.276, "d_calc_h": 0.705308457978966, "d_h_conf": 0.05652575807270226, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.929302794818376, "d_calc_s (cal/mol.K)": 2.367614956436186, "expt": -3.22, "calc_vdw": 2.321, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)"], "calc": -1.955, "PubChemID": 8471, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.2496993302025}, "mobley_1352110": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " pebulate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.40246223496015954, "d_h_solv": 0.7112871387631011, "smiles": "CCCCN(CC)C(=O)SCCC", "calc_h": -21.298235998167, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "pebulate", "calc_charging": -7.239, "d_calc_h": 0.7077612166451541, "d_h_conf": 0.07499755401100461, "d_vdw": 0.037, "d_expt": 1.93, "h_solv": -21.705444335481467, "d_calc_s (cal/mol.K)": 2.377443961634322, "expt": -3.64, "calc_vdw": 2.666, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiocarbamic acid ester"], "calc": -4.573, "PubChemID": 14215, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -56.09671641176254}, "mobley_4149784": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,7-dichlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23748356519354583, "d_h_solv": 0.711936493643028, "smiles": "c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl", "calc_h": -17.15767199437323, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "2,7-dichlorodibenzo-p-dioxin", "calc_charging": -3.151, "d_calc_h": 0.7093639838118942, "d_h_conf": 0.06165747148675172, "d_vdw": 0.036, "d_expt": 0.12, "h_solv": -17.397293620130267, "d_calc_s (cal/mol.K)": 2.3822803647398287, "expt": -3.67, "calc_vdw": -0.17, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -3.321, "PubChemID": 36613, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.40842527041165}, "mobley_1019269": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " butan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2207373459817988, "d_h_solv": 0.698268559348557, "smiles": "CCCCO", "calc_h": -13.926078638036415, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "butan-1-ol", "calc_charging": -5.17, "d_calc_h": 0.6967887887803728, "d_h_conf": 0.04937062638076107, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.155186276452225, "d_calc_s (cal/mol.K)": 2.338544794619757, "expt": -4.72, "calc_vdw": 1.938, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.232, "PubChemID": 263, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.86811550574012}, "mobley_7608435": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl octanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21764280385380128, "d_h_solv": 0.7039835986440595, "smiles": "CCCCCCCC(=O)OC", "calc_h": -17.028326747189567, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "methyl octanoate", "calc_charging": -5.459, "d_calc_h": 0.7002226108392152, "d_h_conf": 0.08026267980814857, "d_vdw": 0.033, "d_expt": 0.6, "h_solv": -17.24624395497172, "d_calc_s (cal/mol.K)": 2.351490145872838, "expt": -2.04, "calc_vdw": 2.424, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.035, "PubChemID": 8091, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.93384788592845}, "mobley_3151666": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " decan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3092858191889227, "d_h_solv": 0.7061021432653545, "smiles": "CCCCCCCCCCO", "calc_h": -16.542312445963034, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "decan-1-ol", "calc_charging": -5.157, "d_calc_h": 0.7024035630465741, "d_h_conf": 0.0830832229325154, "d_vdw": 0.034, "d_expt": 0.6, "h_solv": -16.847820977101744, "d_calc_s (cal/mol.K)": 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"10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 1.084, "PubChemID": 10977, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.292240328237504}, "mobley_6988468": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-ethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15053907391836355, "d_h_solv": 0.7057435471215528, "smiles": "CCc1ccccn1", "calc_h": -15.896440589274789, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-ethylpyridine", "calc_charging": -4.96, "d_calc_h": 0.7036809408504843, "d_h_conf": 0.05443293301434798, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.049329671404116, "d_calc_s (cal/mol.K)": 2.36202512551735, "expt": -4.33, "calc_vdw": 1.65, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.31, "PubChemID": 7523, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.21512859055774}, "mobley_550662": {"d_charging": 0.023, "expt_reference": "10.1021/ja00802a021", "nickname": " 1,1,1-trimethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5662835156573504, "d_h_solv": 0.7150981306434586, "smiles": "CC(OC)(OC)OC", "calc_h": -16.57283636907414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "1,1,1-trimethoxyethane", "calc_charging": -5.541, "d_calc_h": 0.7117045400556173, "d_h_conf": 0.07047447049475676, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.144909742880863, "d_calc_s (cal/mol.K)": 2.3899534807540155, "expt": -4.42, "calc_vdw": 1.841, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester"], "calc": -3.7, "PubChemID": 15050, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.175704742827904}, "mobley_8260524": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " prop-1-yne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02732882627123444, "d_h_solv": 0.7094947555553082, "smiles": "CC#C", "calc_h": -7.658188525436344, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.016, "iupac": "prop-1-yne", "calc_charging": -0.818, "d_calc_h": 0.7088100511081453, "d_h_conf": 0.028435345320246833, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -7.684666988232556, "d_calc_s (cal/mol.K)": 2.3779661662144718, "expt": -0.48, "calc_vdw": 0.883, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyne"], "calc": 0.065, "PubChemID": 6335, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -25.90370124244959}, "mobley_3572203": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " pentyl propanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2480107596394858, "d_h_solv": 0.7036792392675717, "smiles": "CCCCCOC(=O)CC", "calc_h": -16.95369300823222, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "pentyl propanoate", "calc_charging": -4.594, "d_calc_h": 0.7007044329265513, "d_h_conf": 0.06937648780793666, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -17.196004429624264, "d_calc_s (cal/mol.K)": 2.3527790631078997, "expt": -2.11, "calc_vdw": 2.418, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.176, "PubChemID": 12217, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.564625216274436}, "mobley_2782339": {"d_charging": 0.016, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " phthalimide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.26561488332068717, "d_h_solv": 0.7029576083453091, "smiles": "c1ccc2c(c1)C(=O)NC2=O", "calc_h": -25.304846734266903, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "phthalimide", "calc_charging": -11.403, "d_calc_h": 0.7011931081541022, "d_h_conf": 0.051735511397718814, "d_vdw": 0.027, "d_expt": 0.5, "h_solv": -25.584779463183853, "d_calc_s (cal/mol.K)": 2.354110461920589, "expt": -9.61, "calc_vdw": -0.423, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid imide, N-unsubstituted", "aromatic", "heterocyclic"], "calc": -11.825, "PubChemID": 6809, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.21162748370587}, "mobley_7176290": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 3-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22912075407855906, "d_h_solv": 0.7057379334148234, "smiles": "c1cc(cc(c1)O)[N+](=O)[O-]", "calc_h": -19.95541085809964, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "3-nitrophenol", "calc_charging": -7.541, "d_calc_h": 0.7041917399219421, "d_h_conf": 0.050590889198955526, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.198367259140735, "d_calc_s (cal/mol.K)": 2.3641581493341115, "expt": -9.62, "calc_vdw": -0.347, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "calc": -7.889, "PubChemID": 11137, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.47094032567379}, "mobley_2023925": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " isoflurane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7459062307166893, "d_h_solv": 0.6971140559076097, "smiles": "[C@@H](C(F)(F)F)(OC(F)F)Cl", "calc_h": -10.87757112138388, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane", "calc_charging": -3.845, "d_calc_h": 0.6958040183995465, "d_h_conf": 0.05459602854092511, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.633913475950475, "d_calc_s (cal/mol.K)": 2.336053141267117, "expt": 0.1, "calc_vdw": 2.689, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "orthocarboxylic acid derivative"], "calc": -1.156, "PubChemID": 11095291, "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"], "calc_s (cal/mol.K)": -32.60630931203717}, "mobley_9100956": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " methylcyclohexane", "expt_s (cal/K.mol)": -42.1248075, "expt_h": -8.99618584, "h_conf": 0.06636136522330846, "d_h_solv": 0.7171211958736193, "smiles": "CC1CCCCC1", "calc_h": -7.976019504585565, "d_expt_s (cal/K.mol)": 1.61568056, "d_expt_h": 0.478012, "d_calc": 0.026, "iupac": "methylcyclohexane", "calc_charging": 0.018, "d_calc_h": 0.7151639173373777, "d_h_conf": 0.05348360879028801, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -8.042276266884008, "d_calc_s (cal/mol.K)": 2.4002561804357376, "expt": 1.7, "calc_vdw": 1.661, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.679, "PubChemID": 7962, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.383094095541054}, "mobley_6911232": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " methoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.041175765154955746, "d_h_solv": 0.706843323726504, "smiles": "CCOC", "calc_h": -10.524492697153619, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "methoxyethane", "calc_charging": -2.787, "d_calc_h": 0.7057151626581158, "d_h_conf": 0.04054587601698163, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -10.57108807732152, "d_calc_s (cal/mol.K)": 2.368027980969948, "expt": -2.1, "calc_vdw": 2.077, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.71, "PubChemID": 10903, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.91796980430528}, "mobley_3738859": {"d_charging": 0.003, "expt_reference": "10.1039/P29900000291", "nickname": " 1-bromo-pentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1339902444458677, "d_h_solv": 0.6950604332783886, "smiles": "CCCCCBr", "calc_h": -10.08027294324529, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "1-bromo-pentane", "calc_charging": -1.071, "d_calc_h": 0.69333397860098, "d_h_conf": 0.05369139424566853, "d_vdw": 0.027, "d_expt": 0.2, "h_solv": -10.21170643271049, "d_calc_s (cal/mol.K)": 2.3272161667034204, "expt": -0.1, "calc_vdw": 1.895, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.824, "PubChemID": 8057, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -36.57311065988694}, "mobley_186894": {"d_charging": 0.006, "expt_reference": "10.1039/P29900000291", "nickname": " propanethiol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06694062438108933, "d_h_solv": 0.6966791313415165, "smiles": "CCCS", "calc_h": -8.90564904556959, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "propanethiol", "calc_charging": -2.386, "d_calc_h": 0.6955627913193678, "d_h_conf": 0.041965857714529445, "d_vdw": 0.021, "d_expt": 0.2, "h_solv": -8.983574059876942, "d_calc_s (cal/mol.K)": 2.334095670138099, "expt": -1.1, "calc_vdw": 2.204, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "alkylthiol"], "calc": -0.182, "PubChemID": 7848, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -29.25926226922552}, "mobley_7532833": {"d_charging": 0.007, "expt_reference": "10.1021/jp0264477", "nickname": " acetonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.046676464827420834, "d_h_solv": 0.6968767928039626, "smiles": "CC#N", "calc_h": -10.577661625793553, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "acetonitrile", "calc_charging": -3.89, "d_calc_h": 0.6963263425908602, "d_h_conf": 0.024563391183867314, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -10.633327421107653, "d_calc_s (cal/mol.K)": 2.336185910847309, "expt": -3.88, "calc_vdw": 1.101, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile"], "calc": -2.789, "PubChemID": 6342, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.123299097077155}, "mobley_9571888": {"d_charging": 0.013, "expt_reference": "10.1021/jp806724u", "nickname": " endosulfan alpha", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.370134615877491, "d_h_solv": 0.6998029988262033, "smiles": "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -25.82572017554594, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "endosulfan alpha", "calc_charging": -8.712, "d_calc_h": 0.6970388807433967, "d_h_conf": 0.06687984338565231, "d_vdw": 0.042, "d_expt": 0.26, "h_solv": -26.217724227828402, "d_calc_s (cal/mol.K)": 2.342533059873179, "expt": -4.23, "calc_vdw": -1.073, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkene", "heterocyclic"], "calc": -9.785, "PubChemID": 12309460, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.800839092892645}, "mobley_5520946": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " benzenethiol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1203118921205756, "d_h_solv": 0.7077801547558813, "smiles": "c1ccc(cc1)S", "calc_h": -12.316021467908286, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "benzenethiol", "calc_charging": -3.258, "d_calc_h": 0.7064475428745931, "d_h_conf": 0.043271414236347575, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -12.448225501039579, "d_calc_s (cal/mol.K)": 2.370919867899162, "expt": -2.55, "calc_vdw": 1.757, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "arylthiol (thiophenol)", "aromatic"], "calc": -1.501, "PubChemID": 7969, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.27375974478714}, "mobley_2881590": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " isobutyl nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13717181208917928, "d_h_solv": 0.7076449390235446, "smiles": "CC(C)CO[N+](=O)[O-]", "calc_h": -13.50019357571, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "isobutyl nitrate", "calc_charging": -2.575, "d_calc_h": 0.705849004243004, "d_h_conf": 0.05133369932182643, "d_vdw": 0.025, "d_expt": 0.1, "h_solv": -13.639643205995485, "d_calc_s (cal/mol.K)": 2.3690347069557376, "expt": -1.88, "calc_vdw": 0.741, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -1.835, "PubChemID": 10974, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.12525096666108}, "mobley_3265457": {"d_charging": 0.045, "expt_reference": "SAMPL4_Guthrie", "nickname": " 2-chlorosyringaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.024275660567547, "d_h_solv": 0.7234529066383519, "smiles": "COc1cc(c(c(c1O)OC)Cl)C=O", "calc_h": -22.983493822237506, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.056, "iupac": "2-chlorosyringaldehyde", "calc_charging": -8.759, "d_calc_h": 0.7146617757333399, "d_h_conf": 0.11373872996103358, "d_vdw": 0.034, "d_expt": 0.77, "h_solv": -25.017526973516453, "d_calc_s (cal/mol.K)": 2.4043349421085094, "expt": -7.78, "calc_vdw": 0.466, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "calc": -8.292, "PubChemID": 53479, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.27551172979207}, "mobley_9913368": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " (E)-1,2-dichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08946714344533346, "d_h_solv": 0.7034448552171115, "smiles": "C(=C/Cl)\\Cl", "calc_h": -8.315114702345454, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "(E)-1,2-dichloroethylene", "calc_charging": -0.868, "d_calc_h": 0.7028811435635336, "d_h_conf": 0.02556904389539956, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.408553878469885, "d_calc_s (cal/mol.K)": 2.3584290763744256, "expt": -0.78, "calc_vdw": 1.892, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "alkene"], "calc": 1.024, "PubChemID": 638186, "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"], "calc_s (cal/mol.K)": -31.323544197033225}, "mobley_1563176": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " butane-1-thiol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07966904807859829, "d_h_solv": 0.7007094221158229, "smiles": "CCCCS", "calc_h": -9.201452388128018, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "butane-1-thiol", "calc_charging": -2.396, "d_calc_h": 0.6991068693488758, "d_h_conf": 0.04973973706097156, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -9.278839948252655, "d_calc_s (cal/mol.K)": 2.346197223648795, "expt": -0.99, "calc_vdw": 2.222, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "alkylthiol"], "calc": -0.174, "PubChemID": 8012, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.278223673077374}, "mobley_4287564": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12479463865746467, "d_h_solv": 0.7101596636435362, "smiles": "Cc1ccccn1", "calc_h": -14.40746614802083, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "2-methylpyridine", "calc_charging": -5.001, "d_calc_h": 0.7084754024160435, "d_h_conf": 0.04884559798742809, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -14.527984238529507, "d_calc_s (cal/mol.K)": 2.3778377416623186, "expt": -4.63, "calc_vdw": 1.5, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.501, "PubChemID": 7975, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.58046670474872}, "mobley_2402487": {"d_charging": 0.014, "expt_reference": "10.1139/v91-2", "nickname": " diethyl propanedioate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6437652265192402, "d_h_solv": 0.715033709082917, "smiles": "CCOC(=O)CC(=O)OCC", "calc_h": -20.388603389765194, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "diethyl propanedioate", "calc_charging": -8.365, "d_calc_h": 0.7126115890067105, "d_h_conf": 0.061714844612417684, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -21.04323515119376, "d_calc_s (cal/mol.K)": 2.3926723818822953, "expt": -6.0, "calc_vdw": 1.649, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -6.716, "PubChemID": 7761, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.85813647414118}, "mobley_8809274": {"d_charging": 0.007, "expt_reference": "10.1039/P29940001777", "nickname": " trifluoromethylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1902720647392151, "d_h_solv": 0.7061576722101774, "smiles": "c1ccc(cc1)C(F)(F)F", "calc_h": -9.931717641286014, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "trifluoromethylbenzene", "calc_charging": -2.993, "d_calc_h": 0.7043226157898679, "d_h_conf": 0.05060409192929554, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -10.126210418909999, "d_calc_s (cal/mol.K)": 2.3640447570782523, "expt": -0.25, "calc_vdw": 2.423, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "aromatic"], "calc": -0.57, "PubChemID": 7368, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.399354825711935}, "mobley_820789": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " butyric acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.23292435952315, "d_h_solv": 0.7010610908016723, "smiles": "CCCC(=O)O", "calc_h": -20.905089598987615, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "butyric acid", "calc_charging": -10.828, "d_calc_h": 1.0547956529437248, "d_h_conf": 0.7908349000832934, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -22.132306050604747, "d_calc_s (cal/mol.K)": 3.5390482088285222, "expt": -6.35, "calc_vdw": 1.394, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid"], "calc": -9.434, "PubChemID": 264, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.47422303869736}, "mobley_9794857": {"d_charging": 0.009, "expt_reference": "10.1139/v91-2", "nickname": " 2-methoxy-2-methyl-propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.018022735867980554, "d_h_solv": 0.7089638664400084, "smiles": "CC(C)(C)OC", "calc_h": -12.474927299646879, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "2-methoxy-2-methyl-propane", "calc_charging": -2.917, "d_calc_h": 0.7073872782714059, "d_h_conf": 0.048972087517473964, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -12.48161787174376, "d_calc_s (cal/mol.K)": 2.3741906142889833, "expt": -2.21, "calc_vdw": 2.226, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.691, "PubChemID": 15413, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.52348582809619}, "mobley_627267": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1-bromo-2-methyl-propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.0422063029610265, "d_h_solv": 0.705361553906802, "smiles": "CC(C)CBr", "calc_h": -8.273940196328113, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1-bromo-2-methyl-propane", "calc_charging": -1.038, "d_calc_h": 0.7039738803120441, "d_h_conf": 0.04608372501485542, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -8.241692029420552, "d_calc_s (cal/mol.K)": 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"Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.495, "PubChemID": 6403, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.85862247059868}, "mobley_8823527": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3',4',5,5'-pentachloro-biphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1514656152594871, "d_h_solv": 0.7039766078090897, "smiles": "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl", "calc_h": -14.995640921602899, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene", "calc_charging": -2.141, "d_calc_h": 0.70138939466871, "d_h_conf": 0.06149725626583664, "d_vdw": 0.04, "d_expt": 0.13, "h_solv": -15.15108264136697, "d_calc_s (cal/mol.K)": 2.3564873670800934, "expt": -3.61, "calc_vdw": 1.219, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.922, "PubChemID": 63088, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.20322294684856}, "mobley_7758918": {"d_charging": 0.016, "expt_reference": "10.1021/ct050097l", "nickname": " propionic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 3.039117839219889, "d_h_solv": 0.7056316493723648, "smiles": "CCC(=O)O", "calc_h": -16.901785189480506, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "propionic acid", "calc_charging": -10.358, "d_calc_h": 0.9413708507582251, "d_h_conf": 0.6249525896534185, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -19.937573082162732, "d_calc_s (cal/mol.K)": 3.1585773374363804, "expt": -6.46, "calc_vdw": 1.271, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid"], "calc": -9.088, "PubChemID": 1032, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.20756394258094}, "mobley_8208692": {"d_charging": 0.004, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',3,3',4,4',5,6'-octachloro-biphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20809992174994102, "d_h_solv": 0.706559836000216, "smiles": "c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl", "calc_h": -14.388140660568752, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.046, "iupac": "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene", "calc_charging": -1.228, "d_calc_h": 0.7039254511780907, "d_h_conf": 0.062443072603297775, "d_vdw": 0.046, "d_expt": 0.25, "h_solv": -14.603798119701532, "d_calc_s (cal/mol.K)": 2.3660132486391525, "expt": -4.61, "calc_vdw": 1.189, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.039, "PubChemID": 39253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.12725359909023}, "mobley_8785107": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2,5-dimethyltetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14672997699108276, "d_h_solv": 0.716140189841391, "smiles": "C[C@H]1CC[C@@H](O1)C", "calc_h": -14.014421499048694, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2,5-dimethyltetrahydrofuran", "calc_charging": -3.395, "d_calc_h": 0.7143160221420424, "d_h_conf": 0.05096295603601612, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.169531939213343, "d_calc_s (cal/mol.K)": 2.3975385489164673, "expt": -2.92, "calc_vdw": 1.608, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -1.787, "PubChemID": 13855, "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"], "calc_s (cal/mol.K)": -41.01097266157537}, "mobley_2659552": {"d_charging": 0.015, "expt_reference": "10.1021/jm070549+", "nickname": " N,N-4-trimethylbenzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2453571647457037, "d_h_solv": 0.7005191008379774, "smiles": "Cc1ccc(cc1)C(=O)N(C)C", "calc_h": -23.628350837983817, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "N,N-4-trimethylbenzamide", "calc_charging": -9.604, "d_calc_h": 0.6979996366363809, "d_h_conf": 0.060795624345943294, "d_vdw": 0.032, "d_expt": 0.2, "h_solv": -23.87186001981203, "d_calc_s (cal/mol.K)": 2.344043579938281, "expt": -9.76, "calc_vdw": 1.523, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary carboxylic acid amide", "aromatic"], "calc": -8.081, "PubChemID": 84179, "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"], "calc_s (cal/mol.K)": -52.146070226341834}, "mobley_3053621": {"d_charging": 0.009, "expt_reference": "10.1039/P29900000291", "nickname": " benzene", "expt_s (cal/K.mol)": -28.883875099999997, "expt_h": -7.59561068, "h_conf": 0.10963551534525369, "d_h_solv": 0.7039612431254725, "smiles": "c1ccccc1", "calc_h": -10.908119980582342, "d_expt_s (cal/K.mol)": 0.19598491999999998, "d_expt_h": 0.0478012, "d_calc": 0.023, "iupac": "benzene", "calc_charging": -2.708, "d_calc_h": 0.7027503224187486, "d_h_conf": 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"expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -5.325, "PubChemID": 7242, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.830070558783895}, "mobley_6175884": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylbenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16502385567412595, "d_h_solv": 0.7019414343967462, "smiles": "Cc1ccc(cc1)C=O", "calc_h": -16.833380297881376, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "4-methylbenzaldehyde", "calc_charging": -6.596, "d_calc_h": 0.7000550225749148, "d_h_conf": 0.05186053946199498, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.999526805646255, "d_calc_s (cal/mol.K)": 2.3500098345536338, "expt": -4.27, "calc_vdw": 1.582, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "aromatic"], "calc": -5.014, "PubChemID": 7725, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.6423957668334}, "mobley_2925352": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " p-cresol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09638172902548409, "d_h_solv": 0.7024278372850953, "smiles": "Cc1ccc(cc1)O", "calc_h": -17.45848758327338, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "p-cresol", "calc_charging": -7.064, "d_calc_h": 0.7007174874027833, "d_h_conf": 0.049011816548143586, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -17.55750548062582, "d_calc_s (cal/mol.K)": 2.352370928355033, "expt": -6.13, "calc_vdw": 1.486, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.579, "PubChemID": 2879, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.84399658988221}, "mobley_5371840": {"d_charging": 0.008, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2-chlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1481645652770449, "d_h_solv": 0.7043641856783487, "smiles": "c1ccc2c(c1)Oc3ccc(cc3O2)Cl", "calc_h": -16.79712425498292, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "2-chlorodibenzo-p-dioxin", "calc_charging": -4.035, "d_calc_h": 0.7020528504198645, "d_h_conf": 0.059151537587118004, "d_vdw": 0.034, "d_expt": 0.1, "h_solv": -16.95577697787905, "d_calc_s (cal/mol.K)": 2.357621165323098, "expt": -3.1, "calc_vdw": -0.019, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -4.054, "PubChemID": 38252, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.740648180388796}, "mobley_4762983": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hept-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20877827192960488, "d_h_solv": 0.703851671406281, "smiles": "CCCCCC=C", "calc_h": -7.890776180398461, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hept-1-ene", "calc_charging": -0.343, "d_calc_h": 0.7016781061036731, "d_h_conf": 0.059968347897106956, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -8.099776376478234, "d_calc_s (cal/mol.K)": 2.3551815627165693, "expt": 1.66, "calc_vdw": 3.105, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.761, "PubChemID": 11610, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.72623236759504}, "mobley_2390199": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " heptan-4-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.29389117389698727, "d_h_solv": 0.7153181840123677, "smiles": "CCCC(=O)CCC", "calc_h": -14.88183441903493, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "heptan-4-one", "calc_charging": -5.254, "d_calc_h": 0.7133181808337404, "d_h_conf": 0.05647239035427801, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -15.182349215485543, "d_calc_s (cal/mol.K)": 2.3945958632906543, "expt": -2.92, "calc_vdw": 2.55, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -2.704, "PubChemID": 31246, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.84465678026138}, "mobley_1760914": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloro-2-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16374328862971319, "d_h_solv": 0.7132957548938423, "smiles": "Cc1ccccc1Cl", "calc_h": -11.33307847530159, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "1-chloro-2-methyl-benzene", "calc_charging": -2.232, "d_calc_h": 0.7117615434376333, "d_h_conf": 0.04680161201524521, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.492460859431079, "d_calc_s (cal/mol.K)": 2.388976921190504, "expt": -1.14, "calc_vdw": 1.759, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.473, "PubChemID": 7238, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.424881688081804}, "mobley_4043951": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " pent-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11623815802681453, "d_h_solv": 0.6974941919611283, "smiles": "CCCC=C", "calc_h": -6.673620183784806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "pent-1-ene", "calc_charging": -0.325, "d_calc_h": 0.6959753338021581, "d_h_conf": 0.04616386849559145, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.788276058485722, "d_calc_s (cal/mol.K)": 2.3354786532216103, "expt": 1.68, "calc_vdw": 2.857, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.532, "PubChemID": 8004, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.87580138784104}, "mobley_1396156": {"d_charging": 0.003, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " pentachloronitrobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19321539517114916, "d_h_solv": 0.6966288456583773, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O", "calc_h": -14.457924052610906, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "pentachloronitrobenzene", "calc_charging": -0.857, "d_calc_h": 0.6949376846648365, "d_h_conf": 0.04887813350179553, "d_vdw": 0.035, "d_expt": 0.25, "h_solv": -14.647850994448131, "d_calc_s (cal/mol.K)": 2.3337866860612593, "expt": -5.22, "calc_vdw": -0.427, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "nitro", "aromatic"], "calc": -1.284, "PubChemID": 6720, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.18555778169011}, "mobley_1903702": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " butan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14637048477471626, "d_h_solv": 0.7018582215619766, "smiles": "CC[C@H](C)O", "calc_h": -15.064446680084075, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "butan-2-ol", "calc_charging": -5.1, "d_calc_h": 0.7005487913222036, "d_h_conf": 0.04954568129939337, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.221030067172132, "d_calc_s (cal/mol.K)": 2.3511478391479, "expt": -4.62, "calc_vdw": 1.955, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -3.145, "PubChemID": 6568, "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"], "calc_s (cal/mol.K)": -39.97802005730027}, "mobley_5747188": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methyl-2-nitro-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12894775425450966, "d_h_solv": 0.6993061635642276, "smiles": "Cc1ccccc1[N+](=O)[O-]", "calc_h": -14.834426268633251, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methyl-2-nitro-benzene", "calc_charging": -3.723, "d_calc_h": 0.6978812787294624, "d_h_conf": 0.04946745950446857, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -14.988339717649355, "d_calc_s (cal/mol.K)": 2.3425884722043375, "expt": -3.58, "calc_vdw": 0.589, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.133, "PubChemID": 6944, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.2467760141984}, "mobley_7393673": {"d_charging": 0.013, "expt_reference": "10.1139/v92-210", "nickname": " methyl 4-methoxybenzoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2127727829212628, "d_h_solv": 0.7097149201733988, "smiles": "COc1ccc(cc1)C(=O)OC", "calc_h": -19.524985303687572, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "methyl 4-methoxybenzoate", "calc_charging": -7.417, "d_calc_h": 0.7074883067696701, "d_h_conf": 0.057678499314410124, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -19.735214879982465, "d_calc_s (cal/mol.K)": 2.375507337391914, "expt": -5.33, "calc_vdw": 0.955, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "carboxylic acid ester", "aromatic"], "calc": -6.462, "PubChemID": 8499, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.81346739455835}, "mobley_929676": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1-bromohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12940893911850856, "d_h_solv": 0.704376672606406, "smiles": "CCCCCCBr", "calc_h": -10.423688151935494, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-bromohexane", "calc_charging": -1.07, "d_calc_h": 0.7026153928696569, "d_h_conf": 0.059705654809140224, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -10.550517801737469, "d_calc_s (cal/mol.K)": 2.3584540902618514, "expt": 0.18, "calc_vdw": 2.146, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 1.076, "PubChemID": 8101, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.57014305529262}, "mobley_9883303": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.116279354068613, "d_h_solv": 0.7060947806262002, "smiles": "CCC[C@H](C)CC", "calc_h": -8.064730773065094, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3-methylhexane", "calc_charging": 0.013, "d_calc_h": 0.7039160768199986, "d_h_conf": 0.05820468713923537, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -8.185963179995637, "d_calc_s (cal/mol.K)": 2.3628131520354234, "expt": 2.71, "calc_vdw": 2.797, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.81, "PubChemID": 11507, "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"], "calc_s (cal/mol.K)": -36.47402573558643}, "mobley_9185328": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " propan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.394879744433189, "d_h_solv": 0.6989781282704439, "smiles": "CCCN", "calc_h": -13.200042584554467, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "propan-1-amine", "calc_charging": -4.921, "d_calc_h": 0.6976865872206661, "d_h_conf": 0.04431869765414624, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -13.597806804304216, "d_calc_s (cal/mol.K)": 2.3413234758686303, "expt": -4.39, "calc_vdw": 1.868, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.053, "PubChemID": 7852, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.03334759199888}, "mobley_3761215": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,1-trichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.062033058786531405, "d_h_solv": 0.7038282461963492, "smiles": "CC(Cl)(Cl)Cl", "calc_h": -8.51141153743265, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "1,1,1-trichloroethane", "calc_charging": -1.122, "d_calc_h": 0.702939300576714, "d_h_conf": 0.03324509376311387, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -8.575157905231187, "d_calc_s (cal/mol.K)": 2.3588243669807487, "expt": -0.19, "calc_vdw": 1.627, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 0.505, "PubChemID": 6278, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.241192478392257}, "mobley_2484519": {"d_charging": 0.009, "expt_reference": "10.1021/jm070549+", "nickname": " benzyl chloride", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0659179468359151, "d_h_solv": 0.7073485189075451, "smiles": "c1ccc(cc1)CCl", "calc_h": -12.170474938548068, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "benzyl chloride", "calc_charging": -3.454, "d_calc_h": 0.7058597008919159, "d_h_conf": 0.04683241288108322, "d_vdw": 0.025, "d_expt": 0.2, "h_solv": -12.244131564079193, "d_calc_s (cal/mol.K)": 2.369196390108277, "expt": -1.93, "calc_vdw": 1.712, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "aromatic"], "calc": -1.742, "PubChemID": 7503, "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"], "calc_s (cal/mol.K)": -34.97727633254425}, "mobley_3047364": {"d_charging": 0.022, "expt_reference": "10.1021/jp806724u", "nickname": " ametryne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.876640111931823, "d_h_solv": 0.7052661887440295, "smiles": "CCNc1nc(nc(n1)SC)NC(C)C", "calc_h": -30.09771250099766, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.043, "iupac": "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine", "calc_charging": -11.206, "d_calc_h": 0.7014851615392094, "d_h_conf": 0.07490295851993346, "d_vdw": 0.037, "d_expt": 0.45, "h_solv": -31.981250897301635, "d_calc_s (cal/mol.K)": 2.3572089349324883, "expt": -7.65, "calc_vdw": 0.654, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "calc": -10.552, "PubChemID": 13263, "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."], "calc_s (cal/mol.K)": -65.55664095588683}, "mobley_9139060": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dimethylcyclohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09719911826811235, "d_h_solv": 0.70315082488568, "smiles": "CC1CCC(CC1)C", "calc_h": -9.382106622246283, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,4-dimethylcyclohexane", "calc_charging": 0.018, "d_calc_h": 0.7007639266537944, "d_h_conf": 0.058316351798995414, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -9.479029996336811, "d_calc_s (cal/mol.K)": 2.352385475051878, "expt": 2.11, "calc_vdw": 1.901, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.918, "PubChemID": 11523, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.900743324656325}, "mobley_8614858": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " heptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23453445471191262, "d_h_solv": 0.7062887853575394, "smiles": "CCCCCCC", "calc_h": -7.629585471297105, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "heptane", "calc_charging": 0.009, "d_calc_h": 0.7038690811622383, "d_h_conf": 0.0685523044174747, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -7.87427327578976, "d_calc_s (cal/mol.K)": 2.362524711683672, "expt": 2.67, "calc_vdw": 2.916, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.925, "PubChemID": 8900, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.40025313197084}, "mobley_8765203": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " isoprene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.10213458749847686, "d_h_solv": 0.7094662057274164, "smiles": "CC(=C)C=C", "calc_h": -7.149054986384726, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "isoprene", "calc_charging": -1.043, "d_calc_h": 0.7082341069199856, "d_h_conf": 0.0407812611239432, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -7.054215087813044, "d_calc_s (cal/mol.K)": 2.3765746082761208, "expt": 0.68, "calc_vdw": 2.867, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.824, "PubChemID": 6557, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.095773893626454}, "mobley_5708811": {"d_charging": 0.018, "expt_reference": "10.1021/jp806724u", "nickname": " dicamba", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.68356777693911, "d_h_solv": 0.7122280138110709, "smiles": "COc1c(ccc(c1C(=O)O)Cl)Cl", "calc_h": -22.379095928698007, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "dicamba", "calc_charging": -9.193, "d_calc_h": 0.7100932555128079, "d_h_conf": 0.05619776379206755, "d_vdw": 0.033, "d_expt": 1.93, "h_solv": -23.066887301608755, "d_calc_s (cal/mol.K)": 2.3850722672114695, "expt": -9.86, "calc_vdw": 0.535, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aryl chloride", "carboxylic acid", "aromatic"], "calc": -8.658, "PubChemID": 3030, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.020781246681224}, "mobley_8885088": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentene", "expt_s (cal/K.mol)": -28.472784779999998, "expt_h": -6.1424541999999995, "h_conf": 0.057203916593360445, "d_h_solv": 0.7047676349310416, "smiles": "C1CC=CC1", "calc_h": -7.9483046840887255, "d_expt_s (cal/K.mol)": 2.4378612, "d_expt_h": 0.7170179999999999, "d_calc": 0.02, "iupac": "cyclopentene", "calc_charging": -0.561, "d_calc_h": 0.7035662803818439, "d_h_conf": 0.04050125003329152, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.012219899300542, "d_calc_s (cal/mol.K)": 2.3607261077230266, "expt": 0.56, "calc_vdw": 1.79, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.23, "PubChemID": 8882, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.784184752938877}, "mobley_8798016": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " pyridine-4-carbaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20472980195332438, "d_h_solv": 0.7021287731880763, "smiles": "c1cnccc1C=O", "calc_h": -19.036570660746293, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pyridine-4-carbaldehyde", "calc_charging": -8.15, "d_calc_h": 0.70094615294227, "d_h_conf": 0.04331077162467371, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -19.227192973701936, "d_calc_s (cal/mol.K)": 2.352728397143843, "expt": -7.0, "calc_vdw": 0.812, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "aromatic", "heterocyclic"], "calc": -7.338, "PubChemID": 13389, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.23719825841454}, "mobley_6081058": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " oct-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20664933127067692, "d_h_solv": 0.705031021218146, "smiles": "CCCCC/C=C/C=O", "calc_h": -15.444440122100787, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "oct-2-enal", "calc_charging": -5.386, "d_calc_h": 0.7026748194360266, "d_h_conf": 0.06272940499990749, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -15.656149502153314, "d_calc_s (cal/mol.K)": 2.358929860463788, "expt": -3.43, "calc_vdw": 2.68, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -2.706, "PubChemID": 16900, "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"], "calc_s (cal/mol.K)": -42.7249375217199}, "mobley_2518989": {"d_charging": 0.052, "expt_reference": "10.1021/jp806724u", "nickname": " dialifor", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.8755802658887086, "d_h_solv": 0.713617412768003, "smiles": "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O", "calc_h": -36.24389603379859, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.072, "iupac": "dialifor", "calc_charging": -18.133, "d_calc_h": 0.702677869515942, "d_h_conf": 0.13376096047281683, "d_vdw": 0.049, "d_expt": 1.93, "h_solv": -39.11964980417141, "d_calc_s (cal/mol.K)": 2.369132931809803, "expt": -5.74, "calc_vdw": 1.618, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "carboxylic acid imide, N-substituted", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -16.515, "PubChemID": 25146, "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"], "calc_s (cal/mol.K)": -66.17104153546401}, "mobley_1527293": {"d_charging": 0.032, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " flurbiprofen", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 4.922432648493282, "d_h_solv": 1.108059120210631, "smiles": "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O", "calc_h": -27.969898859406385, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "flurbiprofen", "calc_charging": -15.544, "d_calc_h": 0.8615515996790027, "d_h_conf": 0.9821322245592765, "d_vdw": 0.038, "d_expt": 0.16, "h_solv": -32.889600874356276, "d_calc_s (cal/mol.K)": 2.894520378385685, "expt": -8.42, "calc_vdw": 1.591, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl fluoride", "carboxylic acid", "aromatic"], "calc": -13.953, "PubChemID": 3394, "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"], "calc_s (cal/mol.K)": -47.0129091377038}, "mobley_5977084": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1313866925099502, "d_h_solv": 0.7049287872487875, "smiles": "Cc1cccnc1", "calc_h": -13.982597763762897, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "3-methylpyridine", "calc_charging": -4.63, "d_calc_h": 0.7033191405154408, "d_h_conf": 0.047339447108292854, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -14.111936815934797, "d_calc_s (cal/mol.K)": 2.360433748167941, "expt": -4.77, "calc_vdw": 1.409, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.221, "PubChemID": 7970, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.094575763082}, "mobley_1636752": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.028144599471263517, "d_h_solv": 0.703165437723642, "smiles": "CO", "calc_h": -11.626304032224652, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "methanol", "calc_charging": -5.141, "d_calc_h": 0.7027407772760846, "d_h_conf": 0.022435770142286173, "d_vdw": 0.013, "d_expt": 0.6, "h_solv": -11.663557313556968, "d_calc_s (cal/mol.K)": 2.35769367994642, "expt": -5.1, "calc_vdw": 1.65, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.491, "PubChemID": 887, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.28594342520427}, "mobley_6060301": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4655098741650641, "d_h_solv": 0.7081282202104455, "smiles": "CCCCCCN", "calc_h": -16.54948994850747, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "hexan-1-amine", "calc_charging": -4.979, "d_calc_h": 0.705599395664024, "d_h_conf": 0.06751702212626075, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.015813585137384, "d_calc_s (cal/mol.K)": 2.3687300464697243, "expt": -3.95, "calc_vdw": 2.206, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.772, "PubChemID": 8102, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.20992771593987}, "mobley_3378420": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " nonan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4111640384811178, "d_h_solv": 0.7058640715926584, "smiles": "CCCCCCCCCO", "calc_h": -17.269272567851658, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "nonan-1-ol", "calc_charging": -5.153, "d_calc_h": 0.7026105578251826, "d_h_conf": 0.0798382448878986, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -17.68776592817376, "d_calc_s (cal/mol.K)": 2.359324914063727, "expt": -3.88, "calc_vdw": 2.589, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.564, "PubChemID": 8914, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.321725869031226}, "mobley_7066554": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 4-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.055086569179315516, "d_h_solv": 0.7040434175158136, "smiles": "c1cc(ccc1O)Cl", "calc_h": -15.621171569853686, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-chlorophenol", "calc_charging": -6.459, "d_calc_h": 0.7029779709609033, "d_h_conf": 0.043353047045679625, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.692474247367873, "d_calc_s (cal/mol.K)": 2.359669219139272, "expt": -7.03, "calc_vdw": 1.087, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.373, "PubChemID": 4684, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.37253587071503}, "mobley_9257453": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 3,4-dichlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.35825518323333816, "d_h_solv": 0.7029597928616009, "smiles": "c1cc(c(cc1O)Cl)Cl", "calc_h": -15.453468318550222, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "3,4-dichlorophenol", "calc_charging": -6.036, "d_calc_h": 0.7013998948714427, "d_h_conf": 0.0474797873756015, "d_vdw": 0.027, "d_expt": 0.1, "h_solv": -15.81261012573348, "d_calc_s (cal/mol.K)": 2.354803351353434, "expt": -7.29, "calc_vdw": 0.897, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.139, "PubChemID": 7258, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.5948962554091}, "mobley_588781": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " hexylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22088003581936327, "d_h_solv": 0.6927977216133129, "smiles": "CCCCCCc1ccccc1", "calc_h": -14.433819991452765, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "hexylbenzene", "calc_charging": -2.836, "d_calc_h": 0.6898897373994125, "d_h_conf": 0.07161063879469638, "d_vdw": 0.034, "d_expt": 0.6, "h_solv": -14.6467263125991, "d_calc_s (cal/mol.K)": 2.316877376808514, "expt": -0.04, "calc_vdw": 2.736, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.1, "PubChemID": 14109, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.07586782308491}, "mobley_9740891": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " dichlobenil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09999353653195597, "d_h_solv": 0.7100067548265806, "smiles": "c1cc(c(c(c1)Cl)C#N)Cl", "calc_h": -14.919888432401422, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "dichlobenil", "calc_charging": -3.897, "d_calc_h": 0.7086108083534822, "d_h_conf": 0.04444142513941915, "d_vdw": 0.028, "d_expt": 1.93, "h_solv": -15.018142154838642, "d_calc_s (cal/mol.K)": 2.3786817866493157, "expt": -4.71, "calc_vdw": 0.577, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "carbonitrile", "aromatic"], "calc": -3.32, "PubChemID": 3031, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.90621644273494}, "mobley_1571523": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1955774373075733, "d_h_solv": 0.7144572635030315, "smiles": "Cc1cccc(c1C)O", "calc_h": -17.90101790310655, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,3-dimethylphenol", "calc_charging": -6.695, "d_calc_h": 0.7124937757898321, "d_h_conf": 0.053153290930297976, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -18.09798006130678, "d_calc_s (cal/mol.K)": 2.3919766855074203, "expt": -6.16, "calc_vdw": 1.547, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.148, "PubChemID": 10687, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.7738316387944}, "mobley_7977115": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4360932363641927, "d_h_solv": 0.7032725566904524, "smiles": "CCC[C@H](CC)O", "calc_h": -15.492306122883747, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexan-3-ol", "calc_charging": -4.846, "d_calc_h": 0.7013239710691908, "d_h_conf": 0.06031450798375075, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.92783936529995, "d_calc_s (cal/mol.K)": 2.3542622681097503, "expt": -4.06, "calc_vdw": 2.261, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.585, "PubChemID": 12178, "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"], "calc_s (cal/mol.K)": -43.29131686360472}, "mobley_6250025": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12277631400699383, "d_h_solv": 0.7102936031321514, "smiles": "CCCCCCI", "calc_h": -11.750293336977848, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-iodohexane", "calc_charging": -1.976, "d_calc_h": 0.708533850333426, "d_h_conf": 0.05863294901155535, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -11.88792576739628, "d_calc_s (cal/mol.K)": 2.3785634085683487, "expt": 0.08, "calc_vdw": 2.019, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": 0.043, "PubChemID": 12527, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.554899671232086}, "mobley_2771569": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylpiperazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16968466847227465, "d_h_solv": 0.7126535906623654, "smiles": "CN1CCNCC1", "calc_h": -23.374222711032417, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-methylpiperazine", "calc_charging": -8.546, "d_calc_h": 0.710530790685191, "d_h_conf": 0.055184093489040936, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -23.548219962076, "d_calc_s (cal/mol.K)": 2.385255200479905, "expt": -7.77, "calc_vdw": 0.373, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -8.173, "PubChemID": 53167, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.98515080004165}, "mobley_4219614": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,3,4-tetrachlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1940181778023469, "d_h_solv": 0.7042716150916396, "smiles": "c1cc(c(c(c1Cl)Cl)Cl)Cl", "calc_h": -11.610379282987196, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1,2,3,4-tetrachlorobenzene", "calc_charging": -1.237, "d_calc_h": 0.7028382136900958, "d_h_conf": 0.04455104173354491, 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"calc_vdw": 0.737, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -7.777, "PubChemID": 8640, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.48304857071014}, "mobley_5063386": {"d_charging": 0.058, "expt_reference": "10.1021/ct050097l", "nickname": " 2-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 3.7139483908989734, "d_h_solv": 0.6982472306636697, "smiles": "c1ccc(c(c1)[N+](=O)[O-])O", "calc_h": -15.729368259770126, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.063, "iupac": "2-nitrophenol", "calc_charging": -5.376, "d_calc_h": 0.6955333312070515, "d_h_conf": 0.06191342424927414, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -19.452676566770045, "d_calc_s (cal/mol.K)": 2.342380375929915, "expt": -4.58, "calc_vdw": -0.291, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "calc": -5.667, "PubChemID": 6947, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.74934851507673}, "mobley_6804509": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,4,5-tetrachlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14546886617919938, "d_h_solv": 0.7105382540534348, "smiles": "c1c(c(cc(c1Cl)Cl)Cl)Cl", "calc_h": -11.301371738207308, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1,2,4,5-tetrachlorobenzene", "calc_charging": -0.953, "d_calc_h": 0.7091570129597259, "d_h_conf": 0.04379861615657283, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -11.446845288167973, "d_calc_s (cal/mol.K)": 2.3806516368975714, "expt": -1.34, "calc_vdw": 0.987, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.035, "PubChemID": 7270, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.0223771195952}, "mobley_194273": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " bromacil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.556652937222484, "d_h_solv": 0.7078143272145669, "smiles": "CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br", "calc_h": -33.51471142963601, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "bromacil", "calc_charging": -14.54, "d_calc_h": 0.7047254954570381, "d_h_conf": 0.0701446048762354, "d_vdw": 0.035, "d_expt": 1.93, "h_solv": -34.07609188267386, "d_calc_s (cal/mol.K)": 2.3676577256709006, "expt": -9.73, "calc_vdw": 0.044, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl bromide", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -14.496, "PubChemID": 9411, "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"], "calc_s (cal/mol.K)": -63.78907070144561}, "mobley_3515580": {"d_charging": 0.028, "expt_reference": "SAMPL4_Guthrie", "nickname": " 2-methoxyphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.5645514557561213, "d_h_solv": 0.7084141998191287, "smiles": "COc1ccccc1O", "calc_h": -16.743307998889577, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "2-methoxyphenol", "calc_charging": -5.874, "d_calc_h": 0.6982998722500471, "d_h_conf": 0.11977035114245653, "d_vdw": 0.026, "d_expt": 0.1, "h_solv": -18.316400603676115, "d_calc_s (cal/mol.K)": 2.345574535250813, 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"groups": ["secondary alcohol"], "calc": -4.178, "PubChemID": 7966, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.772733995164224}, "mobley_8118832": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " prop-2-en-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3450739609472083, "d_h_solv": 0.7095601343923854, "smiles": "C=CCO", "calc_h": -13.16950987758537, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "prop-2-en-1-ol", "calc_charging": -5.313, "d_calc_h": 0.7087008483653805, "d_h_conf": 0.03460938944418542, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -13.526926160150637, "d_calc_s (cal/mol.K)": 2.3781393125258035, "expt": -5.03, "calc_vdw": 2.028, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "alkene"], "calc": -3.286, "PubChemID": 7858, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.14945456174868}, "mobley_4780078": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 2,4-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20944223511138105, "d_h_solv": 0.7013663881576606, "smiles": "Cc1ccc(c(c1)C)O", "calc_h": -17.360067041903676, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,4-dimethylphenol", "calc_charging": -6.666, "d_calc_h": 0.6998552126903096, "d_h_conf": 0.05193868003926373, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -17.555619038950116, "d_calc_s (cal/mol.K)": 2.349627525850187, "expt": -6.01, "calc_vdw": 1.686, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -4.98, "PubChemID": 7771, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.5229483209917}, "mobley_7542832": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-propoxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24387869828483544, "d_h_solv": 0.6966028512472472, "smiles": "CCCOCCC", "calc_h": -12.779954357918541, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-propoxypropane", "calc_charging": -2.742, "d_calc_h": 0.6942382305674194, "d_h_conf": 0.05935822729739787, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.037200120927631, "d_calc_s (cal/mol.K)": 2.330379502939315, "expt": -1.16, "calc_vdw": 2.738, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.004, "PubChemID": 8114, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.85076088518713}, "mobley_6978427": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " methyl cyclohexanecarboxylate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1689432039149483, "d_h_solv": 0.6957178542524186, "smiles": "COC(=O)C1CCCCC1", "calc_h": -17.642843806163, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "methyl cyclohexanecarboxylate", "calc_charging": -5.425, "d_calc_h": 0.693420343026421, "d_h_conf": 0.05952273720467089, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -17.804679981878234, "d_calc_s (cal/mol.K)": 2.32821841088709, "expt": -3.3, "calc_vdw": 1.049, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -4.376, "PubChemID": 20748, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.497212162210296}, "mobley_7814642": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,4-trichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11221575567279435, "d_h_solv": 0.6997129469810851, "smiles": "c1cc(c(cc1Cl)Cl)Cl", "calc_h": -11.214665192152097, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,2,4-trichlorobenzene", "calc_charging": -1.35, "d_calc_h": 0.6983405370456843, "d_h_conf": 0.044086484553671985, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.323012559260734, "d_calc_s (cal/mol.K)": 2.344127594671259, "expt": -1.12, "calc_vdw": 1.233, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.117, "PubChemID": 13, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.22175144106019}, "mobley_8525830": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15996483474770645, "d_h_solv": 0.7020120337823244, "smiles": "CCCCCI", "calc_h": -10.900879632979922, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "1-iodopentane", "calc_charging": -1.96, "d_calc_h": 0.7005272554059221, "d_h_conf": 0.049808082239537664, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -11.059688011522526, "d_calc_s (cal/mol.K)": 2.3513244497062513, "expt": -0.14, "calc_vdw": 1.849, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -0.111, "PubChemID": 12335, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.18943361723939}, "mobley_2636578": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " 3-nitrooxypropyl nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6024919969564748, "d_h_solv": 0.7052332673775145, "smiles": "C(CO[N+](=O)[O-])CO[N+](=O)[O-]", "calc_h": -18.08209627098404, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-nitrooxypropyl nitrate", "calc_charging": -4.009, "d_calc_h": 0.703069124884051, "d_h_conf": 0.0598200942078183, "d_vdw": 0.028, "d_expt": 0.39, "h_solv": -18.694232350168882, "d_calc_s (cal/mol.K)": 2.360251164418009, "expt": -4.8, "calc_vdw": -1.313, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["anion"], "calc": -5.322, "PubChemID": 96257, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "IUPAC name and SMILES standardized in v0.2 to match PubChem.\n"], "calc_s (cal/mol.K)": -42.79757260098622}, "mobley_5747981": {"d_charging": 0.026, "expt_reference": "10.1139/v80-201", "nickname": " 1,1,1,2-tetramethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.560118383495958, "d_h_solv": 0.7092097313073936, "smiles": "COCC(OC)(OC)OC", "calc_h": -19.584755517304075, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,1,1,2-tetramethoxyethane", "calc_charging": -7.171, "d_calc_h": 0.7043371549124997, "d_h_conf": 0.08477282990242442, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -21.1516496002177, "d_calc_s (cal/mol.K)": 2.3659770825013426, "expt": -5.73, "calc_vdw": 1.735, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "orthocarboxylic acid derivative", "orthoester"], "calc": -5.436, "PubChemID": 141897, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.455158535314695}, "mobley_6303022": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 4-ethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.025622040958688832, "d_h_solv": 0.7116769896328689, "smiles": "CCc1ccncc1", "calc_h": -14.728108976498334, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "4-ethylpyridine", "calc_charging": -4.764, "d_calc_h": 0.7099858908839219, "d_h_conf": 0.04947002473976287, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.763886718675192, "d_calc_s (cal/mol.K)": 2.383025644425916, "expt": -4.73, "calc_vdw": 1.574, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.19, "PubChemID": 10822, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.69900713231036}, "mobley_6338073": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " terbutryn", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.8132305591454752, "d_h_solv": 0.7116210110749769, "smiles": "CCNc1nc(nc(n1)SC)NC(C)(C)C", "calc_h": -29.635572533867162, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "terbutryn", "calc_charging": -10.051, "d_calc_h": 0.7075025335386759, "d_h_conf": 0.08603181343266751, "d_vdw": 0.039, "d_expt": 0.42, "h_solv": -31.46283382598788, "d_calc_s (cal/mol.K)": 2.377559638241392, "expt": -6.68, "calc_vdw": 0.78, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "calc": -9.271, "PubChemID": 13450, "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."], "calc_s (cal/mol.K)": -68.30311096383419}, 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1-phenylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.284086802634656, "d_h_solv": 0.7031587889448369, "smiles": "CC(=O)c1ccccc1", "calc_h": -16.688380549710928, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-phenylethanone", "calc_charging": -6.618, "d_calc_h": 0.7013650887307173, "d_h_conf": 0.051035166640419564, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.969783128661657, "d_calc_s (cal/mol.K)": 2.3544000596778556, "expt": -4.58, "calc_vdw": 1.54, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "aromatic"], "calc": -5.078, "PubChemID": 7410, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.941407176625624}, "mobley_4584540": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2,6-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", 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available, so assigned a default value."], "calc_s (cal/mol.K)": -49.323584326200454}, "mobley_4924862": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isopentyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11250351613444295, "d_h_solv": 0.7198448451893543, "smiles": "CC(C)CCOC=O", "calc_h": -15.726474269293249, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "isopentyl formate", "calc_charging": -5.198, "d_calc_h": 0.7179951850237417, "d_h_conf": 0.055451969119449065, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.843102103037793, "d_calc_s (cal/mol.K)": 2.410131158427864, "expt": -2.13, "calc_vdw": 1.784, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.414, "PubChemID": 8052, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.29624105079071}, "mobley_2661134": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 3-hydroxybenzonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.26622789720896745, "d_h_solv": 0.708194435513733, "smiles": "c1cc(cc(c1)O)C#N", "calc_h": -19.705390842926136, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-hydroxybenzonitrile", "calc_charging": -8.117, "d_calc_h": 0.7064578783053079, "d_h_conf": 0.05025848554606732, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -19.97610033640596, "d_calc_s (cal/mol.K)": 2.3716068155221346, "expt": -9.65, "calc_vdw": 0.378, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "carbonitrile", "aromatic"], "calc": -7.739, "PubChemID": 13394, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.13547155098486}, "mobley_6235784": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chlorobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02628708461983406, "d_h_solv": 0.7085001847569748, "smiles": "CC[C@H](C)Cl", "calc_h": -8.334258594180938, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-chlorobutane", "calc_charging": -1.336, "d_calc_h": 0.7071157540518842, "d_h_conf": 0.0464245533198018, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -8.363909265036035, "d_calc_s (cal/mol.K)": 2.372932114405095, "expt": 0.0, "calc_vdw": 2.263, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.927, "PubChemID": 6563, "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"], "calc_s (cal/mol.K)": -31.062413530709165}, "mobley_5499659": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylimidazole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18792708342375086, "d_h_solv": 0.7027824870926533, "smiles": "Cn1ccnc1", "calc_h": -17.542825731019548, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1-methylimidazole", "calc_charging": -7.034, "d_calc_h": 0.7017103932180301, "d_h_conf": 0.040257382103366234, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -17.742084348314155, "d_calc_s (cal/mol.K)": 2.3549243635418327, "expt": -8.41, "calc_vdw": 0.752, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -6.282, "PubChemID": 1390, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.768994569912955}, "mobley_1502181": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " nonan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3519345585477089, "d_h_solv": 0.7105794937633045, "smiles": "CCCCCCCC(=O)C", "calc_h": -16.505651414110616, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "nonan-2-one", "calc_charging": -5.319, "d_calc_h": 0.7075940114368152, "d_h_conf": 0.07263315511570145, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.859481895723818, "d_calc_s (cal/mol.K)": 2.3760201008828576, "expt": -2.49, "calc_vdw": 2.756, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -2.563, "PubChemID": 13187, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.76388198594874}, "mobley_6055410": {"d_charging": 0.042, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " diflunisal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 5.726621677401251, "d_h_solv": 0.7344000214294787, "smiles": "c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O", "calc_h": -23.934682842060283, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.055, "iupac": "diflunisal", "calc_charging": -7.355, "d_calc_h": 0.6987524937538493, "d_h_conf": 0.2264969775350438, "d_vdw": 0.036, "d_expt": 0.2, "h_solv": -29.66144539591068, "d_calc_s (cal/mol.K)": 2.3508761472818867, "expt": -9.4, "calc_vdw": 0.741, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "carboxylic acid", "aromatic"], "calc": -6.613, "PubChemID": 3059, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -58.09720892859395}, "mobley_9626434": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " 2-ethoxyethanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.5665327456765987, "d_h_solv": 0.7027968779459788, "smiles": "CCOCCO", "calc_h": -15.795211642676804, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2-ethoxyethanol", "calc_charging": -6.115, "d_calc_h": 0.7004526065041206, "d_h_conf": 0.059086380312880486, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -18.353072064942936, "d_calc_s (cal/mol.K)": 2.35162923344387, "expt": -6.69, "calc_vdw": 1.709, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "dialkyl ether"], "calc": -4.407, "PubChemID": 8076, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.19624901115816}, "mobley_9434451": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-bromopropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.010280535403043217, "d_h_solv": 0.7078554386877853, "smiles": "CC(C)Br", "calc_h": -8.809488464554306, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "2-bromopropane", "calc_charging": -1.269, "d_calc_h": 0.7068911477604055, "d_h_conf": 0.03676542744994474, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -8.813717180380724, "d_calc_s (cal/mol.K)": 2.3720724768848496, "expt": -0.48, "calc_vdw": 1.718, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.448, "PubChemID": 6358, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.04976845398057}, "mobley_8320545": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12204624675714253, "d_h_solv": 0.7049089696254914, "smiles": "CC[N+](=O)[O-]", "calc_h": -11.012961527865627, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "1-nitroethane", "calc_charging": -2.519, "d_calc_h": 0.7039940911346917, "d_h_conf": 0.035049149497035866, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -11.135491746322199, "d_calc_s (cal/mol.K)": 2.3621604129772344, "expt": -3.71, "calc_vdw": 0.68, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.839, "PubChemID": 6587, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.76961773558822}, "mobley_6739648": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dioxane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04922744257869513, "d_h_solv": 0.7061379016931673, "smiles": "C1COCCO1", "calc_h": -14.65532132736189, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1,4-dioxane", "calc_charging": -4.719, "d_calc_h": 0.7047344522289841, "d_h_conf": 0.04370606183065223, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -14.695904020628525, "d_calc_s (cal/mol.K)": 2.365061205352513, "expt": -5.06, "calc_vdw": 0.45, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -4.269, "PubChemID": 31275, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.835892427844676}, "mobley_2451097": {"d_charging": 0.008, "expt_reference": "10.1039/P29940001777", "nickname": " benzonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09118649315059915, "d_h_solv": 0.7130196992623964, "smiles": "c1ccc(cc1)C#N", "calc_h": -12.991677341648028, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": 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2.3603420697069435, "expt": -4.44, "calc_vdw": 2.184, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "alkene"], "calc": -3.257, "PubChemID": 94221, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.78412624803642}, "mobley_8685905": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " teflurane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0797751477191817, "d_h_solv": 0.7095666205885699, "smiles": "[C@@H](C(F)(F)F)(F)Br", "calc_h": -7.831086120266264, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-bromo-1,1,1,2-tetrafluoro-ethane", "calc_charging": -1.916, "d_calc_h": 0.708675286129449, "d_h_conf": 0.034875275178395095, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -7.910346298630949, "d_calc_s (cal/mol.K)": 2.3781600519286186, "expt": 0.5, "calc_vdw": 2.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride", "alkyl bromide"], "calc": 0.234, "PubChemID": 31300, "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"], "calc_s (cal/mol.K)": -27.050431394486885}, "mobley_4553008": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0423897411636469, "d_h_solv": 0.7015540791384446, "smiles": "c1cc(ccc1Cl)Cl", "calc_h": -9.637080746968422, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1,4-dichlorobenzene", "calc_charging": -1.627, "d_calc_h": 0.7003024058341404, "d_h_conf": 0.04128073640641157, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -9.67987816261579, "d_calc_s (cal/mol.K)": 2.350444032408185, "expt": -1.01, "calc_vdw": 1.437, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.19, "PubChemID": 4685, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.685664085086106}, "mobley_5510474": {"d_charging": 0.006, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,3,4-tetrachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11726476752139532, "d_h_solv": 0.7100737201283399, "smiles": "c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "calc_h": -17.13429246483065, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,2,3,4-tetrachlorodibenzo-p-dioxin", "calc_charging": -2.456, "d_calc_h": 0.7077941438359514, "d_h_conf": 0.0595078547899319, "d_vdw": 0.04, "d_expt": 0.14, "h_solv": -17.264005602556313, "d_calc_s (cal/mol.K)": 2.377932723524539, "expt": -3.81, "calc_vdw": -0.319, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.775, "PubChemID": 35454, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.1613029174263}, "mobley_8691603": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " m-cresol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4014693544869184, "d_h_solv": 0.703820681449349, "smiles": "Cc1cccc(c1)O", "calc_h": -17.019628875370472, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "m-cresol", "calc_charging": -6.91, "d_calc_h": 0.7020894388658236, "d_h_conf": 0.05069531983459782, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.418854864337657, "d_calc_s (cal/mol.K)": 2.3572641701982597, "expt": -5.49, "calc_vdw": 1.532, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.378, "PubChemID": 342, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.04621457444398}, "mobley_5056289": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methyltetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02626613727919095, "d_h_solv": 0.6966773970193931, "smiles": "C[C@H]1CCCO1", "calc_h": -13.389459241612713, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "2-methyltetrahydrofuran", "calc_charging": -3.27, "d_calc_h": 0.6951920162648735, "d_h_conf": 0.04568122047250428, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -13.413951849376899, "d_calc_s (cal/mol.K)": 2.333074515966124, "expt": -3.3, "calc_vdw": 1.286, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -1.984, "PubChemID": 7301, "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"], "calc_s (cal/mol.K)": -38.25409774144797}, "mobley_5006685": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " perillaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22554260272466395, "d_h_solv": 0.7060379274727988, "smiles": "CC(=C)[C@H]1CCC(=CC1)C=O", "calc_h": -16.6314360180495, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde", "calc_charging": -5.544, "d_calc_h": 0.703100786467851, "d_h_conf": 0.07335378024218187, "d_vdw": 0.031, "d_expt": 0.17, "h_solv": -16.859999096160102, "d_calc_s (cal/mol.K)": 2.3608076039303056, "expt": -4.09, "calc_vdw": 1.954, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -3.591, "PubChemID": 16441, "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"], "calc_s (cal/mol.K)": -43.737836719937945}, "mobley_1363784": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3,5-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14606158441431796, "d_h_solv": 0.7088951250902152, "smiles": "Cc1cc(cnc1)C", "calc_h": -13.766804219838377, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3,5-dimethylpyridine", "calc_charging": -4.534, "d_calc_h": 0.7073418347558399, "d_h_conf": 0.04680739536457725, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.918874585559362, "d_calc_s (cal/mol.K)": 2.3742941650991556, "expt": -4.84, "calc_vdw": 1.665, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -2.869, "PubChemID": 11565, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.55141445526875}, "mobley_2328633": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " pentylcyclopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0897886115332649, "d_h_solv": 0.6919790329293694, "smiles": "CCCCCC1CCCC1", "calc_h": -9.485187805605165, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "pentylcyclopentane", "calc_charging": 0.009, "d_calc_h": 0.6897302141922387, "d_h_conf": 0.07572471118018492, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -9.582324110059366, "d_calc_s (cal/mol.K)": 2.315854886434435, "expt": 2.55, "calc_vdw": 2.372, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.381, "PubChemID": 19540, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.79938891700542}, "mobley_3060426": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 2,2,5-trimethylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21263873038094497, "d_h_solv": 0.7098909662367697, "smiles": "CC(C)CCC(C)(C)C", "calc_h": -7.740277689088543, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,2,5-trimethylhexane", "calc_charging": 0.017, "d_calc_h": 0.7072040032788512, "d_h_conf": 0.06390775817413141, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": 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"calc_vdw": 2.679, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.64, "PubChemID": 8118, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.14210925251876}, "mobley_6430250": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " propylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20510614396044463, "d_h_solv": 0.702924052994792, "smiles": "CCCc1ccccc1", "calc_h": -11.7963736798647, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "propylbenzene", "calc_charging": -2.827, "d_calc_h": 0.7009041370890057, "d_h_conf": 0.055534352872916616, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.992176464050226, "d_calc_s (cal/mol.K)": 2.352996381664879, "expt": -0.53, "calc_vdw": 2.316, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.511, "PubChemID": 7668, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.8513287937773}, "mobley_4936555": {"d_charging": 0.02, "expt_reference": "SAMPL4_Guthrie", "nickname": " mefenamic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 6.349128877171527, "d_h_solv": 1.7709522051812687, "smiles": "Cc1cccc(c1C)Nc2ccccc2C(=O)O", "calc_h": -25.670975323393577, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "2-(2,3-dimethylphenyl)aminobenzoic acid", "calc_charging": -8.513, "d_calc_h": 0.7072476760819516, "d_h_conf": 1.6236754727636327, "d_vdw": 0.039, "d_expt": 0.1, "h_solv": -32.01721814246553, "d_calc_s (cal/mol.K)": 2.3767064909900237, "expt": -6.78, "calc_vdw": 0.848, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aromatic amine (diarylamine)", "carboxylic acid", "aromatic"], "calc": -7.665, "PubChemID": 4044, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -60.39233715711414}, "mobley_4883284": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " aniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.32960658622496586, "d_h_solv": 0.7057762810729848, "smiles": "c1ccc(cc1)N", "calc_h": -17.24734859662385, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "aniline", "calc_charging": -6.819, "d_calc_h": 0.7043218202022211, "d_h_conf": 0.045129229694750424, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -17.574594733718882, "d_calc_s (cal/mol.K)": 2.3639159855301513, "expt": -5.49, "calc_vdw": 1.276, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -5.543, "PubChemID": 6115, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.256577550306396}, "mobley_1905088": {"d_charging": 0.009, "expt_reference": "10.1021/jm070549+", "nickname": " benzyl bromide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06230557005181656, "d_h_solv": 0.6995589147969852, "smiles": "c1ccc(cc1)CBr", "calc_h": -13.059785913617816, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "benzyl bromide", "calc_charging": -3.301, "d_calc_h": 0.6978897933646147, "d_h_conf": 0.047857358786621305, "d_vdw": 0.026, "d_expt": 0.2, "h_solv": -13.12684749111509, "d_calc_s (cal/mol.K)": 2.342617007473053, "expt": -2.38, "calc_vdw": 1.448, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide", "aromatic"], "calc": -1.853, "PubChemID": 7498, "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"], "calc_s (cal/mol.K)": -37.58774413422042}, "mobley_5076071": {"d_charging": 0.015, "expt_reference": "10.1021/jp806724u", "nickname": " dinitramine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.9641422013449726, "d_h_solv": 0.7032168872039244, "smiles": "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", "calc_h": -24.4652616022413, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine", "calc_charging": -7.602, "d_calc_h": 0.6992117170600018, "d_h_conf": 0.07740434391769628, "d_vdw": 0.042, "d_expt": 1.93, "h_solv": -25.427566319500396, "d_calc_s (cal/mol.K)": 2.3498063571264276, "expt": -5.66, "calc_vdw": 0.1, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -7.503, "PubChemID": 34468, "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."], "calc_s (cal/mol.K)": -56.89170418326782}, "mobley_197466": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-cyclopropylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16403234570701522, "d_h_solv": 0.7090943096349492, "smiles": "CC(=O)C1CC1", "calc_h": -13.39226235357637, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-cyclopropylethanone", "calc_charging": -5.265, "d_calc_h": 0.7077036486167345, "d_h_conf": 0.04356969822822157, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -13.556288329371624, "d_calc_s (cal/mol.K)": 2.3751302363095137, "expt": -4.61, "calc_vdw": 2.222, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.043, "PubChemID": 13004, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.71159602071565}, "mobley_5110043": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,6-dimethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.03334727856734395, "d_h_solv": 0.7128830109374831, "smiles": "Cc1ccc2cc(ccc2c1)C", "calc_h": -16.17264114091813, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2,6-dimethylnaphthalene", "calc_charging": -4.606, "d_calc_h": 0.7105968413238685, "d_h_conf": 0.058397752906212116, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.144681777747987, "d_calc_s (cal/mol.K)": 2.3859221395473513, "expt": -2.63, "calc_vdw": 1.759, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.848, "PubChemID": 11387, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.69106537285975}, "mobley_1733799": {"d_charging": 0.014, "expt_reference": "10.1039/J29710000533 and 10.1007/BF00646936", "nickname": " 4-bromophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.009034155864258719, "d_h_solv": 0.7138900134175485, "smiles": "c1cc(ccc1O)Br", "calc_h": -16.805770651037164, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "4-bromophenol", "calc_charging": -6.549, "d_calc_h": 0.7125206867914515, "d_h_conf": 0.04333369520303664, "d_vdw": 0.025, "d_expt": 0.83, "h_solv": -16.800700419692276, "d_calc_s (cal/mol.K)": 2.3917846751395277, "expt": -5.85, "calc_vdw": 0.716, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl bromide", "aromatic"], "calc": -5.833, "PubChemID": 7808, "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"], "calc_s (cal/mol.K)": -36.80285309755883}, "mobley_9112978": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " pent-2-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09658606225258344, "d_h_solv": 0.6977216779310575, "smiles": "CC/C=C\\C", "calc_h": -6.630391566437538, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "pent-2-ene", "calc_charging": -0.419, "d_calc_h": 0.6962678989113156, "d_h_conf": 0.044973976065913294, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.730385877043295, "d_calc_s (cal/mol.K)": 2.336567760692325, "expt": 1.31, "calc_vdw": 2.793, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.374, "PubChemID": 21934815, "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"], "calc_s (cal/mol.K)": -30.20087729813027}, "mobley_5627459": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpropanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10189036521784536, "d_h_solv": 0.6984367273787139, "smiles": "CC(C)C=O", "calc_h": -12.806919759144876, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-methylpropanal", "calc_charging": -4.998, "d_calc_h": 0.6972060022038464, "d_h_conf": 0.04353833528898059, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -12.922581484641396, "d_calc_s (cal/mol.K)": 2.3397124615848517, "expt": -2.86, "calc_vdw": 2.031, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -2.968, "PubChemID": 6561, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.99989857167492}, "mobley_4683624": {"d_charging": 0.015, "expt_reference": "10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274", "nickname": " 4-propylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19719046327166292, "d_h_solv": 0.7061292360073481, "smiles": "CCCc1ccc(cc1)O", "calc_h": -18.133078871460384, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "4-propylphenol", "calc_charging": -7.092, "d_calc_h": 0.703768412587941, "d_h_conf": 0.059396695703646925, "d_vdw": 0.028, "d_expt": 0.69, "h_solv": -18.34544864206396, "d_calc_s (cal/mol.K)": 2.36288964949514, "expt": -5.21, "calc_vdw": 1.882, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.211, "PubChemID": 12580, "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"], "calc_s (cal/mol.K)": -43.34086490511616}, "mobley_8337977": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylpentan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13287387546500207, "d_h_solv": 0.7048973589006075, "smiles": "CC(C)CC(=O)C", "calc_h": -14.75097341244691, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-methylpentan-2-one", "calc_charging": -5.387, "d_calc_h": 0.7032692605513389, "d_h_conf": 0.0552493830033046, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -14.889407182356344, "d_calc_s (cal/mol.K)": 2.3606454354698867, "expt": -3.05, "calc_vdw": 2.271, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.116, "PubChemID": 7909, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.02389204241795}, "mobley_7463799": {"d_charging": 0.023, "expt_reference": "10.1021/ct050097l", "nickname": " 3-phenylpropan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7823764184141878, "d_h_solv": 0.7043989197044868, "smiles": "c1ccc(cc1)CCCO", "calc_h": -19.876729337986035, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "3-phenylpropan-1-ol", "calc_charging": -7.489, "d_calc_h": 0.7026298010731814, "d_h_conf": 0.06424700824494026, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -20.64687944259473, "d_calc_s (cal/mol.K)": 2.3598971117444503, "expt": -6.92, "calc_vdw": 1.718, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "aromatic"], "calc": -5.771, "PubChemID": 31234, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.310848022760474}, "mobley_8057732": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " 3-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23528067327835395, "d_h_solv": 0.7102176391747734, "smiles": "c1cc(cc(c1)Cl)O", "calc_h": -15.834770123317867, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-chlorophenol", "calc_charging": -6.169, "d_calc_h": 0.709060566215065, "d_h_conf": 0.04480699233039552, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -16.08606455634355, "d_calc_s (cal/mol.K)": 2.380328442036854, "expt": -6.62, "calc_vdw": 1.151, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.018, "PubChemID": 7933, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.27962476376947}, "mobley_8011706": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-dimethylformamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18838361920281577, "d_h_solv": 0.7084228145829462, "smiles": "CN(C)C=O", "calc_h": -17.638686113090444, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "N,N-dimethylformamide", "calc_charging": -8.126, "d_calc_h": 0.7075550396028429, "d_h_conf": 0.03985267848754526, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -17.847858802071126, "d_calc_s (cal/mol.K)": 2.3744047070700804, "expt": -7.81, "calc_vdw": 1.194, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary carboxylic acid amide"], "calc": -6.932, "PubChemID": 6228, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.91040118427116}, "mobley_9007496": {"d_charging": 0.017, "expt_reference": "10.1021/jp806724u", "nickname": " carbaryl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.500040751354475, "d_h_solv": 0.7119147604168407, "smiles": "CNC(=O)Oc1cccc2c1cccc2", "calc_h": -26.605164858716307, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "naphthalen-1-yl N-methylcarbamate", "calc_charging": -10.87, "d_calc_h": 0.7089144024459422, "d_h_conf": 0.06688129304737163, "d_vdw": 0.034, "d_expt": 0.1, "h_solv": -27.11205984900232, "d_calc_s (cal/mol.K)": 2.3811240333914205, "expt": -9.45, "calc_vdw": 0.434, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbamic acid ester (urethane)", "aromatic"], "calc": -10.436, "PubChemID": 6129, "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."], "calc_s (cal/mol.K)": -54.231644671193386}, "mobley_1075836": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl propanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19395194926771395, "d_h_solv": 0.6965956290572091, "smiles": "CCC(=O)OC", "calc_h": -14.155651169894554, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "methyl propanoate", "calc_charging": -5.351, "d_calc_h": 0.6951833074069659, "d_h_conf": 0.04346432914161991, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.362957545463406, "d_calc_s (cal/mol.K)": 2.33316345427108, "expt": -2.93, "calc_vdw": 1.698, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.652, "PubChemID": 11124, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.22941864797771}, "mobley_8492526": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " pentanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08092214284679712, "d_h_solv": 0.7007181742967827, "smiles": "CCCCC=O", "calc_h": -15.119664338812072, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "pentanal", "calc_charging": -5.042, "d_calc_h": 0.699110177688283, "d_h_conf": 0.053543227816481326, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.211353657342801, "d_calc_s (cal/mol.K)": 2.346325781189703, "expt": -3.03, "calc_vdw": 2.114, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -2.927, "PubChemID": 8063, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.89439657491891}, "mobley_6571751": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylcyclohexene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1609786178007115, "d_h_solv": 0.7079162814000467, "smiles": "CC1=CCCCC1", "calc_h": -9.313456968311584, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1-methylcyclohexene", "calc_charging": -0.652, "d_calc_h": 0.7054895794489405, "d_h_conf": 0.059826160955685895, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -9.468913741200788, "d_calc_s (cal/mol.K)": 2.367830007710084, "expt": 0.67, "calc_vdw": 1.99, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.338, "PubChemID": 11574, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.72516172500951}, "mobley_4630641": {"d_charging": 0.02, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dimethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 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"calc_h": -14.745059889268305, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hexan-2-one", "calc_charging": -5.352, "d_calc_h": 0.6932816707997568, "d_h_conf": 0.05302686836823885, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.025281735783965, "d_calc_s (cal/mol.K)": 2.3270408583657103, "expt": -3.28, "calc_vdw": 2.346, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.006, "PubChemID": 11583, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.372999796304896}, "mobley_3425174": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " chloro-fluoro-methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.003065946876315225, "d_h_solv": 0.7042101720194598, "smiles": "C(F)Cl", "calc_h": -7.1090717673268955, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": 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0.2298802375707027, "d_h_solv": 0.701247197633012, "smiles": "CC(C)(C)C(=O)OC", "calc_h": -15.852223799731291, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "methyl 2,2-dimethylpropanoate", "calc_charging": -5.333, "d_calc_h": 0.6994218888306933, "d_h_conf": 0.05320489086182033, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.07132267564919, "d_calc_s (cal/mol.K)": 2.3478881149319903, "expt": -2.4, "calc_vdw": 2.029, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.304, "PubChemID": 69027, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.086948850348115}, "mobley_7860938": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N-butylbutan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21085902910254847, "d_h_solv": 0.7093590919111962, "smiles": "CCCCNCCCC", "calc_h": -18.16770555592484, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "N-butylbutan-1-amine", "calc_charging": -4.825, "d_calc_h": 0.7066478672201147, "d_h_conf": 0.07272881114901628, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -18.388047609123817, "d_calc_s (cal/mol.K)": 2.372850379567919, "expt": -3.24, "calc_vdw": 2.749, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.076, "PubChemID": 8148, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.971844896611906}, "mobley_6973347": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09545027856779356, "d_h_solv": 0.7011595506334679, "smiles": "CCOC(=O)C", "calc_h": -14.947450659130482, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "ethyl acetate", "calc_charging": -5.52, "d_calc_h": 0.6998073886509689, "d_h_conf": 0.043244611494548564, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.05038103295141, "d_calc_s (cal/mol.K)": 2.3486627459744844, "expt": -2.94, "calc_vdw": 1.775, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.745, "PubChemID": 8857, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.57320361942137}, "mobley_6794076": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 1-(4-pyridyl)ethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23277065447144293, "d_h_solv": 0.7040328554550832, "smiles": "CC(=O)c1ccncc1", "calc_h": -20.338336481865554, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-(4-pyridyl)ethanone", "calc_charging": -8.407, "d_calc_h": 0.7023176828103717, "d_h_conf": 0.049392808024906816, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.570340308513686, "d_calc_s (cal/mol.K)": 2.357592351885791, "expt": -7.62, "calc_vdw": 0.842, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "aromatic", "heterocyclic"], "calc": -7.566, "PubChemID": 14282, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.83862646944677}, "mobley_9974966": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 2-isopropylsulfanylpropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05769105859995462, "d_h_solv": 0.702508172877619, "smiles": "CC(C)SC(C)C", "calc_h": -11.589769274112768, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2-isopropylsulfanylpropane", "calc_charging": -2.587, "d_calc_h": 0.6997653106430227, "d_h_conf": 0.06570399785650129, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.656077193289043, "d_calc_s (cal/mol.K)": 2.349038968990457, "expt": -1.21, "calc_vdw": 2.727, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.14, "PubChemID": 12264, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.34183892038494}, "mobley_3264884": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " naphthalen-2-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27009882390363515, "d_h_solv": 0.704339487543542, "smiles": "c1ccc2cc(ccc2c1)N", "calc_h": -21.23336137597471, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "naphthalen-2-amine", "calc_charging": -8.698, "d_calc_h": 0.7021459810520243, "d_h_conf": 0.05598529077677783, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -21.508038146183765, "d_calc_s (cal/mol.K)": 2.3574536169618825, "expt": -7.47, "calc_vdw": 0.694, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -8.003, "PubChemID": 7057, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.37484949178169}, "mobley_6257907": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 3-chloroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.36562486666604116, "d_h_solv": 0.7034032767907094, "smiles": "c1cc(cc(c1)Cl)N", "calc_h": -16.205649457706386, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3-chloroaniline", "calc_charging": -6.25, "d_calc_h": 0.7017580232253479, "d_h_conf": 0.04728948802192278, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.577952117739972, "d_calc_s (cal/mol.K)": 2.3555807418619374, "expt": -5.82, "calc_vdw": 1.112, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -5.138, "PubChemID": 7932, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.12107817443028}, "mobley_2492140": {"d_charging": 0.003, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,1,1,2,2-pentachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.020332149449743576, "d_h_solv": 0.7017991844470072, "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", "calc_h": -10.507185447255324, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "1,1,1,2,2-pentachloroethane", "calc_charging": -1.107, "d_calc_h": 0.7009977879407753, "d_h_conf": 0.03271098242888096, "d_vdw": 0.027, "d_expt": 0.1, "h_solv": -10.495015039843421, "d_calc_s (cal/mol.K)": 2.352901453449069, "expt": -1.23, "calc_vdw": 1.166, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.059, "PubChemID": 6419, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.4391596419766}, "mobley_4850657": {"d_charging": 0.011, "expt_reference": "10.1139/v98-084", "nickname": " methanesulfonyl chloride", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2388410147463882, "d_h_solv": 0.705632247968415, "smiles": "CS(=O)(=O)Cl", "calc_h": -15.874494963903999, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "methanesulfonyl chloride", "calc_charging": -6.638, "d_calc_h": 0.7047480283280046, "d_h_conf": 0.03463937437426956, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -16.122632790840726, "d_calc_s (cal/mol.K)": 2.3649949350644337, "expt": -4.87, "calc_vdw": 0.419, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfonyl halide"], "calc": -6.219, "PubChemID": 31297, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.3846887939091}, "mobley_6522117": {"d_charging": 0.026, "expt_reference": "10.1021/jp806724u", "nickname": " Chlorfenvinphos", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3344455065834102, "d_h_solv": 0.7126356757025122, "smiles": "CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl", "calc_h": -28.823304420478962, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.052, "iupac": "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate", "calc_charging": -11.456, "d_calc_h": 0.7079182033408707, "d_h_conf": 0.09004240330500425, "d_vdw": 0.045, "d_expt": 1.37, "h_solv": -30.15396016340362, "d_calc_s (cal/mol.K)": 2.3807662561308787, "expt": -7.07, "calc_vdw": 2.426, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "phosphoric acid ester", "alkene", "aromatic"], "calc": -9.029, "PubChemID": 10107, "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"], "calc_s (cal/mol.K)": -66.39042233935591}, "mobley_1674094": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hex-1-yne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18725501443046794, "d_h_solv": 0.7096667200479128, "smiles": "CCCCC#C", "calc_h": -9.744090947873701, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "hex-1-yne", "calc_charging": -0.779, "d_calc_h": 0.7081155372759872, "d_h_conf": 0.0508443861165555, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -9.930717950124857, "d_calc_s (cal/mol.K)": 2.3763948812117293, "expt": 0.29, "calc_vdw": 1.332, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyne"], "calc": 0.553, "PubChemID": 12732, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.53661226856852}, "mobley_313406": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " propan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1879540226687395, "d_h_solv": 0.7043038904723407, "smiles": "CCCO", "calc_h": -13.646262649694108, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "propan-1-ol", "calc_charging": -5.159, "d_calc_h": 0.7032433339356913, "d_h_conf": 0.0393471117535276, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -13.828591504770584, "d_calc_s (cal/mol.K)": 2.35995085658187, "expt": -4.85, "calc_vdw": 1.83, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.33, "PubChemID": 1031, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.60091447155495}, "mobley_8772587": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13141435595705167, "d_h_solv": 0.6920425584440973, "smiles": "CCCCI", "calc_h": -10.832280700356932, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-iodobutane", "calc_charging": -1.963, "d_calc_h": 0.6906511346807979, "d_h_conf": 0.046550022846128795, 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"d_expt_h": "Not available", "d_calc": 0.034, "iupac": "N-methyl-N-(2,2,2-trifluoroethyl)aniline", "calc_charging": -6.288, "d_calc_h": 0.6939696403213436, "d_h_conf": 0.06022456078715809, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.9085564702756, "d_calc_s (cal/mol.K)": 2.330377429389728, "expt": -1.92, "calc_vdw": 2.324, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "aromatic"], "calc": -3.964, "PubChemID": 13238893, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.40513194893877}, "mobley_628951": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',6,6'-tetrachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27720969327418254, "d_h_solv": 0.7192822893598042, "smiles": 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0.7122030318818247, "d_h_conf": 0.04937983205610424, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.025418862329653, "d_calc_s (cal/mol.K)": 2.3905860278716715, "expt": -4.86, "calc_vdw": 1.716, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.282, "PubChemID": 7936, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.649383695780244}, "mobley_3083321": {"d_charging": 0.032, "expt_reference": "10.1021/jm070549+", "nickname": " dimethoxymethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.823599429599655, "d_h_solv": 0.7072685585129068, "smiles": "COCOC", "calc_h": -13.297088906159843, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "dimethoxymethane", "calc_charging": -4.764, "d_calc_h": 0.7054434111435056, "d_h_conf": 0.05421585608095635, "d_vdw": 0.02, 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2.3395273668482246, "expt": -3.43, "calc_vdw": 1.908, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -3.148, "PubChemID": 527, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.35358149751262}, "mobley_1261349": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " neopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11487275612294005, "d_h_solv": 0.7081858939463737, "smiles": "CC(C)(C)C", "calc_h": -6.188711786300701, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "neopentane", "calc_charging": 0.021, "d_calc_h": 0.706610323977142, "d_h_conf": 0.04809810203598447, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -6.310196843085514, "d_calc_s (cal/mol.K)": 2.3712377903063513, "expt": 2.51, "calc_vdw": 2.485, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.506, "PubChemID": 10041, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.16220622606306}, "mobley_8436428": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,4-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1665429048063603, "d_h_solv": 0.7076442316073378, "smiles": "CC(C)CC(C)C", "calc_h": -7.654853244046535, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,4-dimethylpentane", "calc_charging": 0.012, "d_calc_h": 0.7051963354147219, "d_h_conf": 0.06001763713023272, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -7.821554023091493, "d_calc_s (cal/mol.K)": 2.3671037734904092, "expt": 2.83, "calc_vdw": 2.744, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.756, 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available, so assigned a default value."], "calc_s (cal/mol.K)": -37.15999354434169}, "mobley_5449201": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " n-pentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1249173105783565, "d_h_solv": 0.7015129368028762, "smiles": "CCCCC", "calc_h": -7.238287709977158, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "n-pentane", "calc_charging": 0.009, "d_calc_h": 0.6998862973231953, "d_h_conf": 0.05490881873847508, "d_vdw": 0.023, "d_expt": 0.2, "h_solv": -7.371649048989225, "d_calc_s (cal/mol.K)": 2.34869734655287, "expt": 2.3, "calc_vdw": 2.664, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.673, "PubChemID": 8003, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.24262186811054}, "mobley_9478823": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " o-xylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12657098711557227, "d_h_solv": 0.7040772362516877, "smiles": "Cc1ccccc1C", "calc_h": -11.867533009235558, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "o-xylene", "calc_charging": -2.943, "d_calc_h": 0.7019766299005489, "d_h_conf": 0.05497567031442444, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.994765346446288, "d_calc_s (cal/mol.K)": 2.3563133694874643, "expt": -0.9, "calc_vdw": 2.093, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.851, "PubChemID": 7237, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.94963276617662}, "mobley_1034539": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3,3',4,4',5-hexachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1445606645734716, "d_h_solv": 0.7003519007253002, "smiles": "c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -14.468286706491199, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene", "calc_charging": -2.046, "d_calc_h": 0.6978866887282487, "d_h_conf": 0.060058243846504385, "d_vdw": 0.041, "d_expt": 0.1, "h_solv": -14.610133652706116, "d_calc_s (cal/mol.K)": 2.3447593546080556, "expt": -3.04, "calc_vdw": 0.963, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -1.083, "PubChemID": 38019, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.894471596482305}, "mobley_2364370": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " butyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19361657768732926, "d_h_solv": 0.6989448806637218, "smiles": "CCCCOC(=O)C", "calc_h": -15.753110206040219, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "butyl acetate", "calc_charging": -5.494, "d_calc_h": 0.6970659707008774, "d_h_conf": 0.054305723046802507, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.964332543601396, "d_calc_s (cal/mol.K)": 2.3399931331962978, "expt": -2.64, "calc_vdw": 2.088, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.406, "PubChemID": 31272, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.4124105518706}, "mobley_4893032": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " pentanenitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10694944273850941, "d_h_solv": 0.7109520404684957, "smiles": "CCCCC#N", "calc_h": -13.449971124266085, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "pentanenitrile", "calc_charging": -3.647, "d_calc_h": 0.7097558852608932, "d_h_conf": 0.04834483253420674, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -13.54937807942058, "d_calc_s (cal/mol.K)": 2.381893485334317, "expt": -3.52, "calc_vdw": 1.5, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile"], "calc": -2.147, "PubChemID": 8061, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.91035091150792}, "mobley_1881249": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10381086956728593, "d_h_solv": 0.6994253791564022, "smiles": "CCCC(=O)C", "calc_h": -15.13706723805808, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "pentan-2-one", "calc_charging": -5.415, "d_calc_h": 0.6979169602443952, "d_h_conf": 0.047131925343689256, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.24098631408731, "d_calc_s (cal/mol.K)": 2.3424487359804784, "expt": -3.52, "calc_vdw": 2.249, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.166, "PubChemID": 7895, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.15115625711246}, "mobley_210639": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 2-iodopropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03471049731606573, "d_h_solv": 0.7010218552967827, "smiles": "CC(C)I", "calc_h": -9.628091908669376, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-iodopropane", "calc_charging": -2.15, "d_calc_h": 0.6999594853185068, "d_h_conf": 0.03789602078219429, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.662450413889148, "d_calc_s (cal/mol.K)": 2.348942687864286, "expt": -0.46, "calc_vdw": 1.658, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -0.492, "PubChemID": 6362, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.642602410428896}, "mobley_6896128": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylheptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1963227514818734, "d_h_solv": 0.7045698474844524, "smiles": "CCCC[C@@H](C)CC", "calc_h": -7.90145247912551, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-methylheptane", "calc_charging": 0.011, "d_calc_h": 0.702129182926195, "d_h_conf": 0.06345651536607452, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.090700728524784, "d_calc_s (cal/mol.K)": 2.357101453567318, "expt": 2.97, "calc_vdw": 3.019, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 3.03, "PubChemID": 11519, "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"], "calc_s (cal/mol.K)": -36.664271269916185}, "mobley_2725802": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 1-pyrrolidin-1-ylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24976530703846925, "d_h_solv": 0.7029798468274983, "smiles": "CC(=O)N1CCCC1", "calc_h": -20.85997867041806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, 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0.03, "iupac": "1,1,1-trifluoro-2,2,2-trimethoxyethane", "calc_charging": -4.661, "d_calc_h": 0.7080738466538453, "d_h_conf": 0.07343074264016998, "d_vdw": 0.028, "d_expt": 0.2, "h_solv": -14.253586517945998, "d_calc_s (cal/mol.K)": 2.3770219306923766, "expt": -0.8, "calc_vdw": 2.342, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "orthocarboxylic acid derivative", "orthoester"], "calc": -2.319, "PubChemID": 18927701, "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."], "calc_s (cal/mol.K)": -38.19428833196789}, "mobley_6733657": {"d_charging": 0.006, "expt_reference": "10.1021/jp806724u", "nickname": " chlordane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23315666046135572, "d_h_solv": 0.7046441791894725, "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", "calc_h": -17.05164985513693, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "chlordane", "calc_charging": -3.005, "d_calc_h": 0.7017076908879282, "d_h_conf": 0.06561575565210093, "d_vdw": 0.043, "d_expt": 0.1, "h_solv": -17.284721073297206, "d_calc_s (cal/mol.K)": 2.3581614266749953, "expt": -3.44, "calc_vdw": -0.225, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkene"], "calc": -3.23, "PubChemID": 5993, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.35804076852903}, "mobley_2005792": {"d_charging": 0.012, "expt_reference": "10.1039/P29900000291", "nickname": " biphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.039102480636919776, "d_h_solv": 0.7019234959331764, "smiles": "c1ccc(cc1)c2ccccc2", "calc_h": -17.34398429887915, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "biphenyl", "calc_charging": -4.938, "d_calc_h": 0.6992588186698432, "d_h_conf": 0.062078386713408165, "d_vdw": 0.031, "d_expt": 0.2, "h_solv": -17.38754784132793, "d_calc_s (cal/mol.K)": 2.347935828354773, "expt": -2.7, "calc_vdw": 1.795, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -3.143, "PubChemID": 7095, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", "Changed IUPAC name from biphenyle to biphenyl for better handling/standardization."], "calc_s (cal/mol.K)": -47.63033472708083}, "mobley_2008055": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " ethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03641742974688326, "d_h_solv": 0.7180744744276223, "smiles": "CC", "calc_h": -5.609579375539397, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.015, "iupac": "ethane", "calc_charging": 0.014, "d_calc_h": 0.7174240534850755, "d_h_conf": 0.029190276715751494, "d_vdw": 0.015, "d_expt": 0.6, "h_solv": -5.65648360528141, "d_calc_s (cal/mol.K)": 2.406777955306641, "expt": 1.83, "calc_vdw": 2.451, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.465, "PubChemID": 6324, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.08227192869159}, "mobley_5690766": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hexa-1,5-diene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3011072645169286, "d_h_solv": 0.7033434612513756, "smiles": "C=CCCC=C", "calc_h": -7.018910567767307, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "hexa-1,5-diene", "calc_charging": -0.639, "d_calc_h": 0.7017053912407408, "d_h_conf": 0.050084028143120976, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -7.309555106375492, "d_calc_s (cal/mol.K)": 2.3549075966318562, "expt": 1.01, "calc_vdw": 3.126, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.487, "PubChemID": 11598, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.882980270894873}, "mobley_9733743": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " butan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4308203516100891, "d_h_solv": 0.7096933117407539, "smiles": "CCCCN", "calc_h": -14.105984306230312, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "butan-1-amine", "calc_charging": -4.925, "d_calc_h": 0.7081533601097936, "d_h_conf": 0.05258612887180824, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.528375254823787, "d_calc_s (cal/mol.K)": 2.3766376364016746, "expt": -4.24, "calc_vdw": 1.964, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.961, "PubChemID": 8007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.38046052735305}, "mobley_1944394": {"d_charging": 0.045, "expt_reference": "SAMPL4_Guthrie", "nickname": " benadryl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.238248485983981, "d_h_solv": 0.7153779540632856, "smiles": "CN(C)CCOC(c1ccccc1)c2ccccc2", "calc_h": -29.44038561339039, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.061, "iupac": "[2-benzhydryloxyethyl]-dimethyl-amine", "calc_charging": -10.353, "d_calc_h": 0.7106228071874006, "d_h_conf": 0.08733612103057314, "d_vdw": 0.041, "d_expt": 0.62, "h_solv": -30.68174577549064, "d_calc_s (cal/mol.K)": 2.3922056946742685, "expt": -9.34, "calc_vdw": 2.48, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "aromatic"], "calc": -7.873, "PubChemID": 3100, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -72.33736580040379}, "mobley_8827942": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,4-trichlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2453862961123065, "d_h_solv": 0.7119030078238326, "smiles": "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl", "calc_h": -16.9978692647328, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "1,2,4-trichlorodibenzo-p-dioxin", "calc_charging": -3.135, "d_calc_h": 0.7094180161315082, "d_h_conf": 0.060659496058128995, "d_vdw": 0.037, "d_expt": 0.1, "h_solv": -17.24497579625539, "d_calc_s (cal/mol.K)": 2.3828107422228952, "expt": -4.05, "calc_vdw": -0.024, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -3.16, "PubChemID": 38253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.41244093487439}, "mobley_4934872": {"d_charging": 0.028, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "nickname": " diethoxymethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.7824447066082285, "d_h_solv": 0.7072672646530604, "smiles": "CCOC(OCC)Oc1ccccc1", "calc_h": -22.13663916364567, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "diethoxymethoxybenzene", "calc_charging": -7.646, "d_calc_h": 0.7023851784790156, "d_h_conf": 0.08579438377457035, "d_vdw": 0.035, "d_expt": 0.6, "h_solv": -23.919327149568222, "d_calc_s (cal/mol.K)": 2.360641351779659, "expt": -5.23, "calc_vdw": 2.443, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester", "aromatic"], "calc": -5.203, "PubChemID": 84440, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -56.79570405381744}, "mobley_2613240": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1,2-dimethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5875717976878878, "d_h_solv": 0.7020495632075289, "smiles": "COc1ccccc1OC", "calc_h": -16.508946423176894, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1,2-dimethoxybenzene", "calc_charging": -5.721, "d_calc_h": 0.7001234322019285, "d_h_conf": 0.05246316349658979, "d_vdw": 0.028, "d_expt": 0.1, "h_solv": -17.09900930799298, "d_calc_s (cal/mol.K)": 2.3506770091847184, "expt": -5.33, "calc_vdw": 1.666, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aromatic"], "calc": -4.055, "PubChemID": 7043, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.77074097996611}, "mobley_7298388": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methyl-3-nitro-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27315679266387316, "d_h_solv": 0.7060082336995307, "smiles": "Cc1cccc(c1)[N+](=O)[O-]", "calc_h": -15.085548507240674, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methyl-3-nitro-benzene", "calc_charging": -3.685, "d_calc_h": 0.7042310486211386, "d_h_conf": 0.05105760287860364, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.355164262750359, "d_calc_s (cal/mol.K)": 2.3638687382371124, "expt": -3.45, "calc_vdw": 0.407, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.278, "PubChemID": 7422, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.60271174657278}, "mobley_3762186": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " dichloromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.013703173089645833, "d_h_solv": 0.7106349104481886, "smiles": "C(Cl)Cl", "calc_h": -9.03898172733534, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "dichloromethane", "calc_charging": -1.583, "d_calc_h": 0.7102089327676407, "d_h_conf": 0.021035375254794198, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -9.0194730635434, "d_calc_s (cal/mol.K)": 2.382817367228579, "expt": -1.31, "calc_vdw": 1.621, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.038, "PubChemID": 6344, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.444345890777598}, "mobley_6714389": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.30483770813256184, "d_h_solv": 0.712845483067999, "smiles": "CN", "calc_h": -12.795467407126125, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "methanamine", "calc_charging": -5.29, "d_calc_h": 0.7120835249958641, "d_h_conf": 0.029011054380845145, "d_vdw": 0.013, "d_expt": 0.6, "h_solv": -13.10011039812392, "d_calc_s (cal/mol.K)": 2.3890203646577404, "expt": -4.55, "calc_vdw": 1.707, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.583, "PubChemID": 6329, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.898767087459756}, "mobley_5326154": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-dimethylaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08697263578838252, "d_h_solv": 0.7055455582493876, "smiles": "CN(C)c1ccccc1", "calc_h": -18.451697788030287, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "N,N-dimethylaniline", "calc_charging": -6.034, "d_calc_h": 0.703706008388302, "d_h_conf": 0.05459020641166602, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.522970228429962, "d_calc_s (cal/mol.K)": 2.3625305751865344, "expt": -3.45, "calc_vdw": 1.608, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "calc": -4.426, "PubChemID": 949, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.04242088891594}, "mobley_5494918": {"d_charging": 0.003, "expt_reference": "10.1021/cr60306a003", "nickname": " 1,1,2,3,3,3-hexafluoroprop-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09012534776227507, "d_h_solv": 0.7130417715358649, "smiles": "C(=C(F)F)(C(F)(F)F)F", "calc_h": -6.462370322868082, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "1,1,2,3,3,3-hexafluoroprop-1-ene", "calc_charging": -1.125, "d_calc_h": 0.7120439251679062, "d_h_conf": 0.03626442764211679, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -6.558627734927592, "d_calc_s (cal/mol.K)": 2.3894526049667486, "expt": 2.93, "calc_vdw": 3.43, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 2.305, "PubChemID": 83439, "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."], "calc_s (cal/mol.K)": -29.405904151829894}, "mobley_9197172": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " oct-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23881846798451523, "d_h_solv": 0.71424501745672, "smiles": "CCCCCCC=C", "calc_h": -8.484226515383853, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "oct-1-ene", "calc_charging": -0.33, "d_calc_h": 0.7120699690952835, "d_h_conf": 0.06346049951371051, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -8.728365087281436, "d_calc_s (cal/mol.K)": 2.390274211921543, "expt": 1.92, "calc_vdw": 3.224, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.895, "PubChemID": 8125, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.1661127465499}, "mobley_2493732": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1-dichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09220078863176599, "d_h_solv": 0.7089838060207623, "smiles": "C=C(Cl)Cl", "calc_h": -6.840226595537388, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "1,1-dichloroethylene", "calc_charging": -0.843, "d_calc_h": 0.7085272003224582, "d_h_conf": 0.026327294149311065, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -6.92557097912354, "d_calc_s (cal/mol.K)": 2.3772661691924144, "expt": 0.25, "calc_vdw": 1.951, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketene acetal or derivative", "halogen derivative"], "calc": 1.108, "PubChemID": 6366, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.65848262799728}, "mobley_8426916": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N-ethylethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1289084195319194, "d_h_solv": 0.701536831016753, "smiles": "CCNCC", "calc_h": -15.58409522920374, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "N-ethylethanamine", "calc_charging": -5.05, "d_calc_h": 0.6998190423562862, "d_h_conf": 0.05448227910852418, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.713513372700977, "d_calc_s (cal/mol.K)": 2.3487018077764272, "expt": -4.07, "calc_vdw": 2.064, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.986, "PubChemID": 8021, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.25421844441972}, "mobley_7227357": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2501130327076621, "d_h_solv": 0.7185783536058366, "smiles": "CCC(CC)O", "calc_h": -15.428056690141602, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pentan-3-ol", "calc_charging": -4.869, "d_calc_h": 0.7170329934807784, "d_h_conf": 0.05534036401136467, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.684233499160676, "d_calc_s (cal/mol.K)": 2.4066448372303, "expt": -4.35, "calc_vdw": 2.083, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.786, "PubChemID": 11428, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.40166590689788}, "mobley_4371692": {"d_charging": 0.038, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1-amino-4-hydroxyanthraquinone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.261325887312488, "d_h_solv": 0.7110749929114952, "smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N", "calc_h": -26.62519376117416, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.052, "iupac": "1-amino-4-hydroxy-9,10-anthracenedione", "calc_charging": -9.745, "d_calc_h": 0.7012410998733687, "d_h_conf": 0.11881841408127515, "d_vdw": 0.036, "d_expt": 0.28, "h_solv": -28.88492484951827, "d_calc_s (cal/mol.K)": 2.358431886248719, "expt": -9.53, "calc_vdw": -1.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "phenol or hydroxyhetarene", "primary amine", "primary aromatic amine", "aromatic"], "calc": -10.984, "PubChemID": 8323, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.46082093300071}, "mobley_8705848": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-Propanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0606702374491423, "d_h_solv": 0.7025224047156071, "smiles": "CC(C)NC(C)C", "calc_h": -17.631308300376986, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "N-isopropylpropan-2-amine", "calc_charging": -4.457, "d_calc_h": 0.7002261890181145, "d_h_conf": 0.05800036263892766, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.69715324087231, "d_calc_s (cal/mol.K)": 2.350724614691497, "expt": -3.22, "calc_vdw": 2.472, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -1.985, "PubChemID": 7912, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.4779751815428}, "mobley_2859600": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " styrene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.01919090239802272, "d_h_solv": 0.7050340866337363, "smiles": "C=Cc1ccccc1", "calc_h": -11.604660260454693, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "styrene", "calc_charging": -3.302, "d_calc_h": 0.703401952168578, "d_h_conf": 0.0479691539027011, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -11.587237345998359, "d_calc_s (cal/mol.K)": 2.360832835781895, "expt": -1.24, "calc_vdw": 2.224, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene", "aromatic"], "calc": -1.078, "PubChemID": 7501, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.306591515863474}, "mobley_4177472": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3,4-trimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.09621608283246046, "d_h_solv": 0.7133986895366639, "smiles": "CC(C)C(C)C(C)C", "calc_h": -8.418077251488285, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2,3,4-trimethylpentane", "calc_charging": 0.013, "d_calc_h": 0.7142367151114556, "d_h_conf": 0.09216988331250077, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.316828524364297, "d_calc_s (cal/mol.K)": 2.3976739248343724, "expt": 2.56, "calc_vdw": 2.661, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.674, "PubChemID": 11269, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.203009396237746}, "mobley_8207196": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " simazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.4733242160650788, "d_h_solv": 0.7027896793877784, "smiles": "CCNc1nc(nc(n1)Cl)NCC", "calc_h": -30.26747105668619, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "simazine", "calc_charging": -10.757, "d_calc_h": 0.6997257507174609, "d_h_conf": 0.06574697936200019, "d_vdw": 0.033, "d_expt": 0.1, "h_solv": -31.742308174348935, "d_calc_s (cal/mol.K)": 2.350534168465148, "expt": -10.22, "calc_vdw": -0.157, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aryl chloride", "aromatic", "heterocyclic"], "calc": -10.914, "PubChemID": 5216, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -64.91185999223944}, "mobley_6082662": {"d_charging": 0.015, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 4-nitroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6131639453597841, "d_h_solv": 0.714853786383079, "smiles": "c1cc(ccc1N)N(=O)=O", "calc_h": -21.670720005635303, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-nitroaniline", "calc_charging": -9.013, "d_calc_h": 0.7129184818483089, "d_h_conf": 0.052323543493988454, "d_vdw": 0.026, "d_expt": 0.1, "h_solv": -22.28038056141991, "d_calc_s (cal/mol.K)": 2.39325645103333, "expt": -9.82, "calc_vdw": -0.403, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "calc": -9.416, "PubChemID": 7475, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.10253230130908}, "mobley_7015518": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " methoxymethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03934818379569446, "d_h_solv": 0.70364006093947, "smiles": "COC", "calc_h": -9.353718464959456, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "methoxymethane", "calc_charging": -2.701, "d_calc_h": 0.7027968936211448, "d_h_conf": 0.032613262627351154, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -9.392849750111287, "d_calc_s (cal/mol.K)": 2.357965330860304, "expt": -1.91, "calc_vdw": 1.847, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.853, "PubChemID": 8254, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.511549438066268}, "mobley_5026370": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " pyridine-4-carbonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17741611217551254, "d_h_solv": 0.6987953473363546, "smiles": "c1cnccc1C#N", "calc_h": -17.706148437322554, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "pyridine-4-carbonitrile", "calc_charging": -6.005, "d_calc_h": 0.69748196404812, "d_h_conf": 0.04223238730155605, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -17.88787580924584, "d_calc_s (cal/mol.K)": 2.3409907635846197, "expt": -6.02, "calc_vdw": 0.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile", "aromatic", "heterocyclic"], "calc": -5.765, "PubChemID": 7506, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.05080810773958}, "mobley_2183616": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " sec-butylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2621951041055432, "d_h_solv": 0.7169938862868135, "smiles": "CC[C@H](C)c1ccccc1", "calc_h": -12.590489164816972, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "sec-butylbenzene", "calc_charging": -2.841, "d_calc_h": 0.7151834294822039, "d_h_conf": 0.06316528793024884, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -12.868918798151117, "d_calc_s (cal/mol.K)": 2.40113691694506, "expt": -0.45, "calc_vdw": 2.622, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.22, "PubChemID": 8680, "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"], "calc_s (cal/mol.K)": -41.49082396383355}, "mobley_2068538": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.020456513293879184, "d_h_solv": 0.7014217284143683, "smiles": "CCC", "calc_h": -6.060893992849742, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "propane", "calc_charging": 0.014, "d_calc_h": 0.7004489509110388, "d_h_conf": 0.03590032594147476, "d_vdw": 0.018, "d_expt": 0.2, "h_solv": -6.081492989767138, "d_calc_s (cal/mol.K)": 2.350092882704983, "expt": 2.0, "calc_vdw": 2.481, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.495, "PubChemID": 6334, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -28.69660906540246}, "mobley_8578590": {"d_charging": 0.014, "expt_reference": "10.1080/09593338709384509 and 10.1038/313384a0", "nickname": " methylsulfinylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06278156130359377, "d_h_solv": 0.7043186224050183, "smiles": "CS(=O)C", "calc_h": -19.71136154350461, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "methylsulfinylmethane", "calc_charging": -9.563, "d_calc_h": 0.7033677732282406, "d_h_conf": 0.03548746266629575, "d_vdw": 0.019, "d_expt": 0.5699999999999994, "h_solv": -19.77349751132885, "d_calc_s (cal/mol.K)": 2.36048000248055, "expt": -9.280000000000001, "calc_vdw": 1.32, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfoxide"], "calc": -8.243, "PubChemID": 679, "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"], "calc_s (cal/mol.K)": -38.46507309577263}, "mobley_2725215": {"d_charging": 0.015, "expt_reference": "10.1021/jp806724u", "nickname": " nitralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.9623155597644831, "d_h_solv": 0.7028969710051536, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", "calc_h": -31.739433984404968, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "nitralin", "calc_charging": -10.908, "d_calc_h": 0.6981628160574224, "d_h_conf": 0.08603816512208112, "d_vdw": 0.047, "d_expt": 1.93, "h_solv": -32.69455088648682, "d_calc_s (cal/mol.K)": 2.3476469545969163, "expt": -7.98, "calc_vdw": -0.338, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "nitro", "sulfone", "aromatic"], "calc": -11.246, "PubChemID": 20848, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -68.73531438673476}, "mobley_3183805": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,4-trimethylbenzene", "expt_s (cal/K.mol)": -37.523942, "expt_h": -10.11951404, "h_conf": 0.16846025546035762, "d_h_solv": 0.7038288936072227, "smiles": "Cc1ccc(c(c1)C)C", "calc_h": -13.11259239638457, "d_expt_s (cal/K.mol)": 1.62046068, "d_expt_h": 0.478012, "d_calc": 0.03, "iupac": "1,2,4-trimethylbenzene", "calc_charging": -3.058, "d_calc_h": 0.7016600571926894, "d_h_conf": 0.05606379783063981, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -13.283355194263985, "d_calc_s (cal/mol.K)": 2.3555294334007866, "expt": -0.86, "calc_vdw": 2.263, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.795, "PubChemID": 7247, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.313407333169785}, "mobley_63712": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylpiperidine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1163574623412429, "d_h_solv": 0.712960991013194, "smiles": "CN1CCCCC1", "calc_h": -17.696835927481516, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methylpiperidine", "calc_charging": -4.554, "d_calc_h": 0.710979266255091, "d_h_conf": 0.053822959570783944, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.820237444523983, "d_calc_s (cal/mol.K)": 2.3864846716856833, "expt": -3.88, "calc_vdw": 1.087, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -3.467, "PubChemID": 12291, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.727103563580464}, "mobley_6843802": {"d_charging": 0.025, "expt_reference": "J. Lu, 1994, Ph.D. Thesis, University of Western Ontario", "nickname": " 1,2,2-trifluoroethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.32761968526437346, "d_h_solv": 0.7123548785762875, "smiles": "c1ccc(cc1)O[C@@H](C(F)F)F", "calc_h": -14.116911269653428, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "1,2,2-trifluoroethoxybenzene", "calc_charging": -5.406, "d_calc_h": 0.710055730879692, "d_h_conf": 0.05844690008188772, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -14.447235410327123, "d_calc_s (cal/mol.K)": 2.384946588812439, "expt": -1.29, "calc_vdw": 2.363, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride", "aromatic"], "calc": -3.043, "PubChemID": 21269179, "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"], "calc_s (cal/mol.K)": -37.14208039461154}, "mobley_1717215": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " methyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1141946453708534, "d_h_solv": 0.6946307074040371, "smiles": "COC=O", "calc_h": -12.81024179349879, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "methyl formate", "calc_charging": -5.29, "d_calc_h": 0.6938359888337248, "d_h_conf": 0.03169250939800063, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -12.931246700565355, "d_calc_s (cal/mol.K)": 2.328009686457375, "expt": -2.78, "calc_vdw": 1.263, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -4.028, "PubChemID": 7865, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.45578330873316}, "mobley_8427539": {"d_charging": 0.014, "expt_reference": "10.1039/P29900000291", "nickname": " propionamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23744377586796694, "d_h_solv": 0.6990617290103655, "smiles": "CCC(=O)N", "calc_h": -20.135127307716175, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "propionamide", "calc_charging": -9.643, "d_calc_h": 0.6977938167938662, "d_h_conf": 0.04136732497318662, "d_vdw": 0.02, "d_expt": 0.2, "h_solv": -20.37921828738979, "d_calc_s (cal/mol.K)": 2.341795821474097, "expt": -9.4, "calc_vdw": 1.332, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary carboxylic acid amide"], "calc": -8.31, "PubChemID": 6578, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -39.661671332269584}, "mobley_1278715": {"d_charging": 0.001, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " hexachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04693567407284035, "d_h_solv": 0.6946570595825117, "smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "calc_h": -10.38144277165884, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexachloroethane", "calc_charging": -0.115, "d_calc_h": 0.6937812933645121, "d_h_conf": 0.033858492160064264, "d_vdw": 0.029, "d_expt": 0.1, "h_solv": -10.427403002274628, "d_calc_s (cal/mol.K)": 2.3289858381119957, "expt": -0.64, "calc_vdw": 1.0, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 0.885, "PubChemID": 6214, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.78783421653141}, "mobley_9671033": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09281927768318966, "d_h_solv": 0.697152718824134, "smiles": "CCC[N+](=O)[O-]", "calc_h": -10.97424107538427, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "1-nitropropane", "calc_charging": -2.424, "d_calc_h": 0.6958071019521684, "d_h_conf": 0.043127851071741906, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -11.069455843729786, "d_calc_s (cal/mol.K)": 2.3349146825927742, "expt": -3.34, "calc_vdw": 0.792, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.632, "PubChemID": 7903, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.334030103586354}, "mobley_1728386": {"d_charging": 0.016, "expt_reference": "10.1039/P29900000291", "nickname": " benzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.30068375462629116, "d_h_solv": 0.707714762880539, "smiles": "c1ccc(cc1)C(=O)N", "calc_h": -23.349157428412582, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "benzamide", "calc_charging": -11.202, "d_calc_h": 0.7059474331412584, "d_h_conf": 0.04988359712014088, "d_vdw": 0.026, "d_expt": 0.2, "h_solv": -23.649617346985604, "d_calc_s (cal/mol.K)": 2.3698963167506495, "expt": -11.0, "calc_vdw": 0.79, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary carboxylic acid amide", "aromatic"], "calc": -10.412, "PubChemID": 2331, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -43.3914386329451}, "mobley_3546460": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2387765673481169, "d_h_solv": 0.7011582320956163, "smiles": "CCCCCCO", "calc_h": -15.252272926481965, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexan-1-ol", "calc_charging": -5.15, "d_calc_h": 0.6987553346793589, "d_h_conf": 0.06500683078622593, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.501638558219138, "d_calc_s (cal/mol.K)": 2.3456544024194628, "expt": -4.4, "calc_vdw": 2.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.0, "PubChemID": 8103, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.09432475761182}, "mobley_2802855": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1-bromobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12526878544177797, "d_h_solv": 0.707056443313801, "smiles": "CCCCBr", "calc_h": -9.518413968033201, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1-bromobutane", "calc_charging": -1.08, "d_calc_h": 0.705648861187932, "d_h_conf": 0.04803722038794591, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -9.646197071426823, "d_calc_s (cal/mol.K)": 2.368126373402489, "expt": -0.4, "calc_vdw": 1.785, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.705, "PubChemID": 8002, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.28949846732585}, "mobley_1650157": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.060662574957772164, "d_h_solv": 0.7019787507006386, "smiles": "CC(C)(C)O", "calc_h": -15.027152062393725, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2-methylpropan-2-ol", "calc_charging": -5.275, "d_calc_h": 0.7004616112799128, "d_h_conf": 0.04596300482938549, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.094357564619765, "d_calc_s (cal/mol.K)": 2.3508556218884005, "expt": -4.47, "calc_vdw": 1.987, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -3.288, "PubChemID": 6386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.373308946482396}, "mobley_252413": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,2-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.012085632136314377, "d_h_solv": 0.7037645694800336, "smiles": "CCCC(C)(C)C", "calc_h": -8.496696172538577, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2,2-dimethylpentane", "calc_charging": 0.011, "d_calc_h": 0.7015549097915879, "d_h_conf": 0.05914985190554785, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -8.518890638461134, "d_calc_s (cal/mol.K)": 2.35476866587905, "expt": 2.88, "calc_vdw": 2.675, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.686, "PubChemID": 11542, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.506946746733455}, "mobley_4483973": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " fluorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11305730447924996, "d_h_solv": 0.6972394936036124, "smiles": "c1ccc(cc1)F", "calc_h": -9.70654236842347, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "fluorobenzene", "calc_charging": -2.113, "d_calc_h": 0.6960847552503878, "d_h_conf": 0.04122029804829434, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.827237917211855, "d_calc_s (cal/mol.K)": 2.3359538288005575, "expt": -0.8, "calc_vdw": 2.073, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl fluoride", "aromatic"], "calc": -0.041, "PubChemID": 10008, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.41838795379329}, "mobley_3982371": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " methyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10645391129456842, "d_h_solv": 0.6988466416747168, "smiles": "CC(=O)OC", "calc_h": -13.610062945746904, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "methyl acetate", "calc_charging": -5.364, "d_calc_h": 0.69776573413521, "d_h_conf": 0.03714646064917997, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -13.721976526072934, "d_calc_s (cal/mol.K)": 2.3414806951461298, "expt": -3.13, "calc_vdw": 1.534, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.83, "PubChemID": 6584, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.8024918522452}, "mobley_1922649": {"d_charging": 0.016, "expt_reference": "10.1021/jp806724u", "nickname": " methylparathion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.1962615807465184, "d_h_solv": 0.7118613801927888, "smiles": "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]", "calc_h": -24.627616174555442, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "methylparathion", "calc_charging": -10.383, "d_calc_h": 0.7084440636972837, "d_h_conf": 0.07151540268275618, "d_vdw": 0.037, "d_expt": 0.1, "h_solv": -25.82705515310845, "d_calc_s (cal/mol.K)": 2.379917492486508, "expt": -7.19, "calc_vdw": -0.083, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "calc": -10.466, "PubChemID": 4130, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from methyparathion to methylparathion for better handling/standardization."], "calc_s (cal/mol.K)": -47.498293391096574}, "mobley_7676709": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " d-piperitone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24426128407818726, "d_h_solv": 0.7164227744307801, "smiles": "CC1=CC(=O)[C@@H](CC1)C(C)C", "calc_h": -17.908005091287123, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "6-isopropyl-3-methyl-1-cyclohex-2-enone", "calc_charging": -5.637, "d_calc_h": 0.7139750811844201, "d_h_conf": 0.06544168862639499, "d_vdw": 0.031, "d_expt": 0.1, "h_solv": -18.1599534017658, "d_calc_s (cal/mol.K)": 2.3972406707191984, "expt": -4.51, "calc_vdw": 1.811, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -3.825, "PubChemID": 61362, "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"], "calc_s (cal/mol.K)": -47.23463052586659}, "mobley_6981465": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isopropyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20438776825178379, "d_h_solv": 0.705274219082103, "smiles": "CC(C)OC(=O)C", "calc_h": -15.474118127945985, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "isopropyl acetate", "calc_charging": -5.43, "d_calc_h": 0.7036896909646722, "d_h_conf": 0.04840422076781407, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.67760057734599, "d_calc_s (cal/mol.K)": 2.3619234763050043, "expt": -2.64, "calc_vdw": 2.058, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.371, "PubChemID": 7915, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.59405711201068}, "mobley_8467917": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hept-2-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06460602639307562, "d_h_solv": 0.7113090274182853, "smiles": "CCCC/C=C/C", "calc_h": -8.0853624499523, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hept-2-ene", "calc_charging": -0.404, "d_calc_h": 0.7092745682374806, "d_h_conf": 0.05728709271438473, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -8.149654690569974, "d_calc_s (cal/mol.K)": 2.3806415815989794, "expt": 1.68, "calc_vdw": 3.185, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.78, "PubChemID": 11611, "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"], "calc_s (cal/mol.K)": -36.442604225900716}, "mobley_1896013": {"d_charging": 0.071, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " xylose", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 9.014579277383147, "d_h_solv": 0.705743538066922, "smiles": "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O", "calc_h": -28.36084020121234, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.076, "iupac": "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol", "calc_charging": -13.185, "d_calc_h": 0.7005270511364461, "d_h_conf": 0.08615732122498036, "d_vdw": 0.026, "d_expt": 0.27, "h_solv": -37.37188185778912, "d_calc_s (cal/mol.K)": 2.3633660957493534, "expt": -20.52, "calc_vdw": -0.963, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["hemiacetal", "secondary alcohol", "1,2-diol", "heterocyclic"], "calc": -14.148, "PubChemID": 6027, "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."], "calc_s (cal/mol.K)": -47.67009961835433}, "mobley_5263791": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 1-ethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07372743434053337, "d_h_solv": 0.7147064348857411, "smiles": "CCc1cccc2c1cccc2", "calc_h": -16.24386310486625, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "1-ethylnaphthalene", "calc_charging": -4.659, "d_calc_h": 0.7121825411891654, "d_h_conf": 0.06141410041786188, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.318300875607253, "d_calc_s (cal/mol.K)": 2.391234889889929, "expt": -2.4, "calc_vdw": 1.698, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.961, "PubChemID": 14315, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.550941153333056}, "mobley_8124669": {"d_charging": 0.023, "expt_reference": "10.1021/jp806724u", "nickname": " alachlor", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.8343151942528871, "d_h_solv": 0.7119442047050208, "smiles": "CCc1cccc(c1N(COC)C(=O)CCl)CC", "calc_h": -24.1888888389567, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "alachlor", "calc_charging": -9.332, "d_calc_h": 0.707428886288056, "d_h_conf": 0.08393747274835048, "d_vdw": 0.044, "d_expt": 0.29, "h_solv": -25.014192973277442, "d_calc_s (cal/mol.K)": 2.378647147904654, "expt": -8.21, "calc_vdw": 2.481, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["hemiaminal", "alkyl chloride", "tertiary carboxylic acid amide", "aromatic"], "calc": -6.851, "PubChemID": 2078, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -58.151564108524916}, "mobley_6688723": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 3,5-Dichlorosyringol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.833751924084752, "d_h_solv": 0.710350330141297, "smiles": "COc1c(cc(c(c1O)OC)Cl)Cl", "calc_h": -20.68862528572936, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "3,5-dichloro-2,6-dimethoxyphenol", "calc_charging": -6.903, "d_calc_h": 0.7078125839794758, "d_h_conf": 0.060690870561314586, "d_vdw": 0.033, "d_expt": 0.38, "h_solv": -21.523677090297646, "d_calc_s (cal/mol.K)": 2.3772563748036815, "expt": -6.44, "calc_vdw": 0.923, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "calc": -5.98, "PubChemID": 93462, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.332970939893876}, "mobley_3210206": {"d_charging": 0.028, "expt_reference": "10.1021/jp806724u", "nickname": " 1,2-dinitroxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2350424961424444, "d_h_solv": 0.7185985868847948, "smiles": "C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]", "calc_h": -19.298808081242896, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,2-dinitroxypropane", "calc_charging": -4.625, "d_calc_h": 0.716913176124318, "d_h_conf": 0.0526597142519642, "d_vdw": 0.027, "d_expt": 0.1, "h_solv": -19.550827896465204, "d_calc_s (cal/mol.K)": 2.4080938801857084, "expt": -4.95, "calc_vdw": -1.02, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -5.646, "PubChemID": 21075956, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.791742684027824}, "mobley_7364468": {"d_charging": 0.011, "expt_reference": "10.1021/jp806724u", "nickname": " 3,5,5-trimethylcyclohex-2-en-1-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.25141219293118666, "d_h_solv": 0.7149816779493654, "smiles": "CC1=CC(=O)CC(C1)(C)C", "calc_h": -17.416831914666545, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "3,5,5-trimethylcyclohex-2-en-1-one", "calc_charging": -5.833, "d_calc_h": 0.7128708779694127, "d_h_conf": 0.05772146639995736, "d_vdw": 0.03, "d_expt": 1.37, "h_solv": -17.68181980534447, "d_calc_s (cal/mol.K)": 2.3933883587477673, "expt": -5.18, "calc_vdw": 1.744, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -4.088, "PubChemID": 6544, "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."], "calc_s (cal/mol.K)": -44.70512129688595}, "mobley_8713762": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " vernolate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3646176256146905, "d_h_solv": 0.7103752352344924, "smiles": "CCCN(CCC)C(=O)SCCC", "calc_h": -22.243414692640727, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "N,N-dipropyl(propylsulfanyl)formamide", "calc_charging": -7.228, "d_calc_h": 0.7066368983296109, "d_h_conf": 0.07789771970500815, "d_vdw": 0.038, "d_expt": 1.36, "h_solv": -22.61384986768662, "d_calc_s (cal/mol.K)": 2.3738658931364918, "expt": -4.13, "calc_vdw": 2.659, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiocarbamic acid ester"], "calc": -4.569, "PubChemID": 16003, "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."], "calc_s (cal/mol.K)": -59.280277352476034}, "mobley_5561855": {"d_charging": 0.006, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',4,6,6'-pentachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2901047668310807, "d_h_solv": 0.7030145283571911, "smiles": "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl", "calc_h": -13.073053303545748, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene", "calc_charging": -2.42, "d_calc_h": 0.7004678793082855, "d_h_conf": 0.060742243582704906, "d_vdw": 0.04, "d_expt": 0.1, "h_solv": -13.367701875221224, "d_calc_s (cal/mol.K)": 2.353208262671264, "expt": -1.96, "calc_vdw": 1.943, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.477, "PubChemID": 91662, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.247369792204424}, "mobley_9281946": {"d_charging": 0.017, "expt_reference": "10.1021/jp806724u", "nickname": " parathion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.5865114307769297, "d_h_solv": 0.7080838725374137, "smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]", "calc_h": -26.738969286678184, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane", "calc_charging": -10.124, "d_calc_h": 0.7042165330145872, "d_h_conf": 0.07644592733170602, "d_vdw": 0.041, "d_expt": 0.1, "h_solv": -28.33021565655397, "d_calc_s (cal/mol.K)": 2.3667712101121388, "expt": -6.74, "calc_vdw": 0.913, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "calc": -9.211, "PubChemID": 991, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization."], "calc_s (cal/mol.K)": -58.789097054094206}, "mobley_2354112": {"d_charging": 0.019, "expt_reference": "10.1021/ct050097l", "nickname": " 3-ethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4795060850173753, "d_h_solv": 0.7139565903781907, "smiles": "CCc1cccc(c1)O", "calc_h": -17.91703714880714, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "3-ethylphenol", "calc_charging": -6.976, "d_calc_h": 0.7118586376168063, "d_h_conf": 0.05597970192137588, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.400861001556038, "d_calc_s (cal/mol.K)": 2.3901496769013653, "expt": -6.25, "calc_vdw": 1.704, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.272, "PubChemID": 12101, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.41166241424498}, "mobley_8882696": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " tetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06882622963769836, "d_h_solv": 0.708988364851603, "smiles": "C1CCOC1", "calc_h": -12.321685796920065, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "tetrahydrofuran", "calc_charging": -3.216, "d_calc_h": 0.7078596172526384, "d_h_conf": 0.04051548687890669, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -12.380107819163458, "d_calc_s (cal/mol.K)": 2.375319169650912, "expt": -3.47, "calc_vdw": 1.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -2.201, "PubChemID": 8028, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.944946493107715}, "mobley_1323538": {"d_charging": 0.019, "expt_reference": "10.1039/P29900000291", "nickname": " triethylphosphate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3001964068369964, "d_h_solv": 0.707879004855281, "smiles": "CCOP(=O)(OCC)OCC", "calc_h": -27.84685943454133, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "triethylphosphate", "calc_charging": -12.382, "d_calc_h": 0.7047222434491998, "d_h_conf": 0.07027124522781031, "d_vdw": 0.031, "d_expt": 0.2, "h_solv": -29.141947187722415, "d_calc_s (cal/mol.K)": 2.3669055162386514, "expt": -7.5, "calc_vdw": 2.131, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phosphoric acid ester"], "calc": -10.251, "PubChemID": 6535, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -59.01680172578009}, "mobley_628086": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,1-trifluoropropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7648432061212879, "d_h_solv": 0.7121898867947536, "smiles": "C[C@@H](C(F)(F)F)O", "calc_h": -14.041463029519946, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1,1,1-trifluoropropan-2-ol", "calc_charging": -5.802, "d_calc_h": 0.7109494657652535, "d_h_conf": 0.04271203379339173, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -14.803053697581644, "d_calc_s (cal/mol.K)": 2.3860100050685347, "expt": -4.16, "calc_vdw": 2.284, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "halogen derivative"], "calc": -3.518, "PubChemID": 9774, "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"], "calc_s (cal/mol.K)": -35.29586795076286}, "mobley_5072416": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4753434130883319, "d_h_solv": 0.7046310671351717, "smiles": "COc1ccccc1N", "calc_h": -20.373013561360494, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2-methoxyaniline", "calc_charging": -7.99, "d_calc_h": 0.7027298451475218, "d_h_conf": 0.0519974926089154, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.85053847596465, "d_calc_s (cal/mol.K)": 2.359114249643879, "expt": -6.12, "calc_vdw": 1.219, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -6.771, "PubChemID": 7000, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.62137702955054}, "mobley_1199854": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodopropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05131025064134323, "d_h_solv": 0.7006365902913368, "smiles": "CCCI", "calc_h": -9.794716176575093, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "1-iodopropane", "calc_charging": -2.002, "d_calc_h": 0.6993757044764927, "d_h_conf": 0.04252260614289832, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.844046907314604, "d_calc_s (cal/mol.K)": 2.346985734400065, "expt": -0.53, "calc_vdw": 1.559, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -0.443, "PubChemID": 33643, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.365809748700638}, "mobley_6115639": {"d_charging": 0.017, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " trimethyl phosphate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.2886547936404413, "d_h_solv": 0.7031052231232017, "smiles": "COP(=O)(OC)OC", "calc_h": -24.39874555320239, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "trimethyl phosphate", "calc_charging": -11.546, "d_calc_h": 0.7007916043439159, "d_h_conf": 0.05787975707420182, "d_vdw": 0.026, "d_expt": 0.1, "h_solv": -25.694263924169082, "d_calc_s (cal/mol.K)": 2.352765126420113, "expt": -8.7, "calc_vdw": 0.904, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phosphoric acid ester"], "calc": -10.642, "PubChemID": 10541, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.14035067315911}, "mobley_2143011": {"d_charging": 0.002, "expt_reference": "10.1021/jp0264477", "nickname": " 3-methylbut-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03755113320141131, "d_h_solv": 0.7021402255336927, "smiles": "CC(C)C=C", "calc_h": -6.170626205674125, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "3-methylbut-1-ene", "calc_charging": -0.32, "d_calc_h": 0.70098490113633, "d_h_conf": 0.04502266923864037, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.221345584374062, "d_calc_s (cal/mol.K)": 2.3523800968692488, "expt": 1.83, "calc_vdw": 2.772, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.452, "PubChemID": 11239, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.920430003938037}, "mobley_3968043": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13697895559057138, "d_h_solv": 0.7020696151347908, "smiles": "C1CCC(=O)C1", "calc_h": -15.156112892114834, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "cyclopentanone", "calc_charging": -4.971, "d_calc_h": 0.7007636725149081, "d_h_conf": 0.04248324494861185, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.29295634690484, "d_calc_s (cal/mol.K)": 2.351750904842978, "expt": -4.7, "calc_vdw": 1.082, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.889, "PubChemID": 8452, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.79008181155404}, "mobley_6929123": {"d_charging": 0.01, "expt_reference": "10.1139/v80-201", "nickname": " methyl 2-chloroacetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07805518334058005, "d_h_solv": 0.6954789436918708, "smiles": "COC(=O)CCl", "calc_h": -14.038272809279079, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "methyl 2-chloroacetate", "calc_charging": -5.117, "d_calc_h": 0.6942900544885866, "d_h_conf": 0.04001124414646076, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.121598418737548, "d_calc_s (cal/mol.K)": 2.330051124826092, "expt": -4.0, "calc_vdw": 1.301, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "carboxylic acid ester"], "calc": -3.816, "PubChemID": 7295, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.28567100210995}, "mobley_900088": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylbuta-1,3-diene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.16262437317282347, "d_h_solv": 0.6972348453878529, "smiles": "CC(=C)C(=C)C", "calc_h": -7.576102818367872, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2,3-dimethylbuta-1,3-diene", "calc_charging": -1.089, "d_calc_h": 0.6955705418506356, "d_h_conf": 0.04848620113054629, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -7.412829914470942, "d_calc_s (cal/mol.K)": 2.334461406411241, "expt": 0.4, "calc_vdw": 2.951, "expt_h_reference": "Not 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0.881, "PubChemID": 11638, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -23.244599123952398}, "mobley_4845722": {"d_charging": 0.001, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " hexachlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11628752677422186, "d_h_solv": 0.7103714697334738, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -12.20390153401786, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "hexachlorobenzene", "calc_charging": -0.201, "d_calc_h": 0.7089156226470639, "d_h_conf": 0.044998098519279, "d_vdw": 0.035, "d_expt": 1.16, "h_solv": -12.324150857546764, "d_calc_s (cal/mol.K)": 2.380610740961078, "expt": -2.33, "calc_vdw": 0.58, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.379, "PubChemID": 8370, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.20325854106275}, "mobley_7295828": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " anisole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08750220438863861, "d_h_solv": 0.70668186531682, "smiles": "COc1ccccc1", "calc_h": -13.528338250440356, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "anisole", "calc_charging": -3.992, "d_calc_h": 0.7050297814471905, "d_h_conf": 0.050546501244042516, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -13.628136184397356, "d_calc_s (cal/mol.K)": 2.3662888845635153, "expt": -2.45, "calc_vdw": 1.674, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aromatic"], "calc": -2.318, "PubChemID": 7519, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.59965873030473}, "mobley_4699732": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dichloropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0788965746070195, "d_h_solv": 0.708629033271072, "smiles": "C[C@@H](CCl)Cl", "calc_h": -8.766481910271978, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1,2-dichloropropane", "calc_charging": -2.134, "d_calc_h": 0.7075834508265096, "d_h_conf": 0.03706698591031799, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -8.850718403840784, "d_calc_s (cal/mol.K)": 2.37484813640326, "expt": -1.27, "calc_vdw": 1.869, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.265, "PubChemID": 6564, "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"], "calc_s (cal/mol.K)": -28.514110046191437}, "mobley_1977493": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0042566823738527555, "d_h_solv": 0.7053859544280536, "smiles": "CCCCl", "calc_h": -7.397822274087957, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1-chloropropane", "calc_charging": -1.211, "d_calc_h": 0.704239256568663, "d_h_conf": 0.038830256659492295, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -7.407418506723661, "d_calc_s (cal/mol.K)": 2.3630799624846577, "expt": -0.33, "calc_vdw": 2.184, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.973, "PubChemID": 10899, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": 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"10.1007/s10822-012-9568-8", "nickname": " 1,3,5-trichloro-2-phenyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1347427860875622, "d_h_solv": 0.7046615850040954, "smiles": "c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl", "calc_h": -15.599206618791868, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "1,3,5-trichloro-2-phenyl-benzene", "calc_charging": -2.927, "d_calc_h": 0.7023368648742041, "d_h_conf": 0.05846441180661904, "d_vdw": 0.036, "d_expt": 0.1, "h_solv": -15.736069028967655, "d_calc_s (cal/mol.K)": 2.3589159589134034, "expt": -2.16, "calc_vdw": 1.776, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -1.151, "PubChemID": 37247, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.45952245108794}, "mobley_8311321": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " chloro-difluoro-methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04829944705862126, "d_h_solv": 0.711516161277301, "smiles": "C(F)(F)Cl", "calc_h": -7.9268898014324805, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "chloro-difluoro-methane", "calc_charging": -2.275, "d_calc_h": 0.711003577829189, "d_h_conf": 0.02296613901103338, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -7.9737917694378915, "d_calc_s (cal/mol.K)": 2.3854817651782048, "expt": -0.5, "calc_vdw": 2.208, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": -0.067, "PubChemID": 6372, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.362199568782426}, "mobley_430089": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " pent-1-yne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04839425876594418, "d_h_solv": 0.6987890988076618, "smiles": "CCCC#C", "calc_h": -9.93972510117419, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "pent-1-yne", "calc_charging": -0.786, "d_calc_h": 0.6974973165767786, "d_h_conf": 0.04402874047602898, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.98873417416706, "d_calc_s (cal/mol.K)": 2.340580865560915, "expt": 0.01, "calc_vdw": 1.256, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyne"], "calc": 0.47, "PubChemID": 12309, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.91438906984468}, "mobley_5003962": {"d_charging": 0.02, "expt_reference": "SAMPL4_Guthrie", "nickname": " 2-amino-9,10-anthraquinone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6994374187527582, "d_h_solv": 0.7028342158075195, "smiles": "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N", "calc_h": -30.112450309969063, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "2-amino-9,10-anthraquinone", "calc_charging": -13.182, "d_calc_h": 0.6996350600419587, "d_h_conf": 0.06849262739789129, "d_vdw": 0.036, "d_expt": 0.29, "h_solv": -30.815668593650244, "d_calc_s (cal/mol.K)": 2.350613352327959, "expt": -11.53, "calc_vdw": -0.712, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "primary amine", "primary aromatic amine", "aromatic"], "calc": -13.895, "PubChemID": 8341, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -54.3935948682511}, "mobley_1469079": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3-dichlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", 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-24.292366708825753}, "mobley_2294995": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16255967198229665, "d_h_solv": 0.712858559949875, "smiles": "CCOC=O", "calc_h": -13.81661920571787, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "ethyl formate", "calc_charging": -5.305, "d_calc_h": 0.7114851141281711, "d_h_conf": 0.04364298236154439, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -13.986973416031052, "d_calc_s (cal/mol.K)": 2.387579321340396, "expt": -2.56, "calc_vdw": 1.438, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.867, "PubChemID": 8025, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.37118633479078}, "mobley_6198745": {"d_charging": 0.044, "expt_reference": "10.1021/jm070549+", "nickname": " 2,3-diacetoxypropyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.0297661100329047, "d_h_solv": 0.7076299717349314, "smiles": "CC(=O)OCC(COC(=O)C)OC(=O)C", "calc_h": -29.124950352668748, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.057, "iupac": "2,3-diacetoxypropyl acetate", "calc_charging": -13.937, "d_calc_h": 0.6998301248466249, "d_h_conf": 0.11579375927522063, "d_vdw": 0.036, "d_expt": 0.2, "h_solv": -30.162599332994787, "d_calc_s (cal/mol.K)": 2.3550144740316608, "expt": -8.84, "calc_vdw": 1.603, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -12.333, "PubChemID": 5541, "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 glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -56.320477453190506}, "mobley_1952272": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " nitromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05023496719049995, "d_h_solv": 0.7009680620331049, "smiles": "C[N+](=O)[O-]", "calc_h": -10.979722874317304, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "nitromethane", "calc_charging": -2.485, "d_calc_h": 0.7005550609105105, "d_h_conf": 0.027642478342192304, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -11.048807132674364, "d_calc_s (cal/mol.K)": 2.3503649021259334, "expt": -4.02, "calc_vdw": 0.41, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -2.075, "PubChemID": 6375, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.86658686673589}, "mobley_2146331": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " formaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.050894215183861925, "d_h_solv": 0.7094439195114092, "smiles": "C=O", "calc_h": -10.2060016794876, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.015, "iupac": "formaldehyde", "calc_charging": -4.907, "d_calc_h": 0.7091325339281449, "d_h_conf": 0.01685446318897231, "d_vdw": 0.012, "d_expt": 0.6, "h_solv": -10.266004691374405, "d_calc_s (cal/mol.K)": 2.3789742100280997, "expt": -2.75, "calc_vdw": 1.752, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -3.155, "PubChemID": 712, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.\n"], "calc_s (cal/mol.K)": -23.64917551396143}, "mobley_5952846": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2,2-tetrachloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.050059177768821676, "d_h_solv": 0.7145875186309029, "smiles": "C(=C(Cl)Cl)(Cl)Cl", "calc_h": -8.363852788157601, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1,1,2,2-tetrachloroethylene", "calc_charging": -0.091, "d_calc_h": 0.713911870390807, "d_h_conf": 0.028943861852850063, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -8.420094565455015, "d_calc_s (cal/mol.K)": 2.3958248117224166, "expt": 0.1, "calc_vdw": 1.418, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.328, "PubChemID": 31373, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s 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"h_conf": 0.00882618108872489, "d_h_solv": 0.7009348868674965, "smiles": "Cc1ccncc1", "calc_h": -15.062447288473777, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "4-methylpyridine", "calc_charging": -4.754, "d_calc_h": 0.6997481909547856, "d_h_conf": 0.04367942503672736, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -15.05986765548593, "d_calc_s (cal/mol.K)": 2.348464322514167, "expt": -4.93, "calc_vdw": 1.411, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.343, "PubChemID": 7963, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.30721881091322}, "mobley_2371092": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3,4-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04226093426921844, "d_h_solv": 0.6911370587163692, 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(cal/mol.K)": 2.366958279169828, "expt": -6.27, "calc_vdw": 1.77, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.444, "PubChemID": 7948, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.655928739385274}, "mobley_303222": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " prop-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0433560045065189, "d_h_solv": 0.6985479805436203, "smiles": "CC=C", "calc_h": -6.181382963159194, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "prop-1-ene", "calc_charging": -0.372, "d_calc_h": 0.6975622708377595, "d_h_conf": 0.03562862432616721, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -6.225526542009951, "d_calc_s (cal/mol.K)": 2.3403300018581263, "expt": 1.32, "calc_vdw": 2.7, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.328, "PubChemID": 8252, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.540610307426444}, "mobley_9073553": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " methylsulfanylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.011816293293117168, "d_h_solv": 0.7017030307648351, "smiles": "CSC", "calc_h": -7.702312349507338, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "methylsulfanylmethane", "calc_charging": -1.658, "d_calc_h": 0.7008115660029632, "d_h_conf": 0.033698149140055415, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -7.69451627310841, "d_calc_s (cal/mol.K)": 2.3513972068647355, "expt": -1.61, "calc_vdw": 2.098, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.44, "PubChemID": 1068, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.30944943654985}, "mobley_1708457": {"d_charging": 0.015, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "nickname": " methylsulfonylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.39083299284487305, "d_h_solv": 0.6992803369792719, "smiles": "CS(=O)(=O)C", "calc_h": -22.76419416634053, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "methylsulfonylmethane", "calc_charging": -11.135, "d_calc_h": 0.6980186797115179, "d_h_conf": 0.041060821774460514, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -23.154747385112657, "d_calc_s (cal/mol.K)": 2.342667221154005, "expt": -10.08, "calc_vdw": 0.576, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfone"], "calc": -10.559, "PubChemID": 6213, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.93642182237307}, "mobley_2410897": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " ethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.47713209896539527, "d_h_solv": 0.7066924969449369, "smiles": "CCN", "calc_h": -13.71380059729745, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "ethanamine", "calc_charging": -4.958, "d_calc_h": 0.7056839744773631, "d_h_conf": 0.0380402494138965, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -14.192189319161068, "d_calc_s (cal/mol.K)": 2.3678260290841595, "expt": -4.5, "calc_vdw": 1.803, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.156, "PubChemID": 6341, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.41103671741556}, "mobley_5456566": {"d_charging": 0.002, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " decachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.307566602666555, "d_h_solv": 0.6999128840545747, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl", "calc_h": -16.394318545455462, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.048, "iupac": "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene", "calc_charging": -0.255, "d_calc_h": 0.6970966073503984, "d_h_conf": 0.06488478185983426, "d_vdw": 0.048, "d_expt": 1.0, "h_solv": -16.706403365204384, "d_calc_s (cal/mol.K)": 2.343609665619483, "expt": -2.98, "calc_vdw": 1.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.76, "PubChemID": 16318, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -57.53586632720263}, "mobley_2523689": {"d_charging": 0.022, "expt_reference": "10.1021/jp806724u", "nickname": " pyrazon", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.8199951623143217, "d_h_solv": 0.6998282003621503, "smiles": "c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl", "calc_h": -32.32355667343654, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one", "calc_charging": -15.978, "d_calc_h": 0.6967143634547698, "d_h_conf": 0.066792236113233, "d_vdw": 0.034, "d_expt": 1.93, "h_solv": -33.14727999890573, "d_calc_s (cal/mol.K)": 2.3406394953881433, "expt": -16.43, "calc_vdw": -0.06, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -16.039, "PubChemID": 15546, "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."], "calc_s (cal/mol.K)": -54.61867071419266}, "mobley_3323117": {"d_charging": 0.014, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " sulfolane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.41357777482667984, "d_h_solv": 0.6964433175132413, "smiles": "C1CC[S+2](C1)([O-])[O-]", "calc_h": -21.034664248796616, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "sulfolane", "calc_charging": -9.493, "d_calc_h": 0.6948670782073139, "d_h_conf": 0.04667517761994979, "d_vdw": 0.024, "d_expt": 0.31, "h_solv": -21.451342783819438, "d_calc_s (cal/mol.K)": 2.3324869564409374, "expt": -8.61, "calc_vdw": -0.131, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["cation", "heterocyclic"], "calc": -9.624, "PubChemID": 31347, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.27155542108542}, "mobley_1827204": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " hexanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.115713679374081, "d_h_solv": 0.6944862650781873, "smiles": "CCCCCC=O", "calc_h": -13.476895212250383, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hexanal", "calc_charging": -5.049, "d_calc_h": 0.6925834832799426, "d_h_conf": 0.05703946199376662, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.601214874433468, "d_calc_s (cal/mol.K)": 2.3247009016054947, "expt": -2.81, "calc_vdw": 2.19, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -2.86, "PubChemID": 6184, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.60924102716882}, "mobley_7688753": {"d_charging": 0.022, "expt_reference": "10.1021/ct050097l", "nickname": " 3-hydroxybenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6235539621822354, "d_h_solv": 0.706121356399186, "smiles": "c1cc(cc(c1)O)C=O", "calc_h": -21.231371927222426, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "3-hydroxybenzaldehyde", "calc_charging": -10.2, "d_calc_h": 0.7038508378563121, "d_h_conf": 0.05577211495537388, "d_vdw": 0.025, "d_expt": 1.9, "h_solv": -21.86337282468333, "d_calc_s (cal/mol.K)": 2.3634799801509434, "expt": -9.52, "calc_vdw": 0.831, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "calc": -9.369, "PubChemID": 101, "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"], "calc_s (cal/mol.K)": -39.78659039819697}, "mobley_3663158": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " naphthalen-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3267968313663062, "d_h_solv": 0.7097343580468933, "smiles": "c1ccc2cc(ccc2c1)O", "calc_h": -20.225292995255586, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "naphthalen-2-ol", "calc_charging": -8.607, "d_calc_h": 0.7075395352304088, "d_h_conf": 0.05707973435940853, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -20.550623912173137, "d_calc_s (cal/mol.K)": 2.3756789718976603, "expt": -8.11, "calc_vdw": 0.758, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -7.849, "PubChemID": 8663, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.510290106508755}, "mobley_8966374": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpyrazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16991468771276985, "d_h_solv": 0.7026527893414588, "smiles": "Cc1cnccn1", "calc_h": -17.45318277835213, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "2-methylpyrazine", "calc_charging": -7.087, "d_calc_h": 0.7012322988664063, "d_h_conf": 0.04405667303476622, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -17.627392037323126, "d_calc_s (cal/mol.K)": 2.3535607644544596, "expt": -5.51, "calc_vdw": 0.926, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -6.161, "PubChemID": 7976, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.87416662200949}, "mobley_852937": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-fluorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.045622173224089735, "d_h_solv": 0.6957177649133629, "smiles": "c1cc(ccc1O)F", "calc_h": -15.63307527807956, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "4-fluorophenol", "calc_charging": -6.505, "d_calc_h": 0.6944236560354962, "d_h_conf": 0.04420912302021882, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -15.6927369523036, "d_calc_s (cal/mol.K)": 2.330868198963986, "expt": -6.19, "calc_vdw": 1.55, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "aromatic"], "calc": -4.955, "PubChemID": 9732, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.81443997343471}, "mobley_1244778": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " cycloheptanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10033723264643889, "d_h_solv": 0.7034061860344992, "smiles": "C1CCCC(CC1)O", "calc_h": -18.247759974055953, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "cycloheptanol", "calc_charging": -5.205, "d_calc_h": 0.7011873546366507, "d_h_conf": 0.05791090304432172, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.335799826525637, "d_calc_s (cal/mol.K)": 2.3539454293955604, "expt": -5.48, "calc_vdw": 0.86, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -4.345, "PubChemID": 10399, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.630085440402326}, "mobley_2422586": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methoxypropane", "expt_s (cal/K.mol)": "Not available", 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0.7094370705610099, "smiles": "CC(C)COC=O", "calc_h": -14.486723313475522, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "isobutyl formate", "calc_charging": -5.19, "d_calc_h": 0.7076939502671323, "d_h_conf": 0.050248606395172764, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.701800098284439, "d_calc_s (cal/mol.K)": 2.375344008486709, "expt": -2.22, "calc_vdw": 1.732, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.458, "PubChemID": 10957, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.99051924694122}, "mobley_1923244": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " n-butane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11455824239185712, "d_h_solv": 0.7051887328961222, "smiles": "CCCC", "calc_h": -6.432777409363553, 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"d_calc": 0.057, "iupac": "ketoprofen", "calc_charging": -18.527, "d_calc_h": 0.7301075589478838, "d_h_conf": 0.23655509368067013, "d_vdw": 0.04, "d_expt": 0.18, "h_solv": -38.0515693048697, "d_calc_s (cal/mol.K)": 2.4562441505506314, "expt": -10.78, "calc_vdw": 1.285, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "carboxylic acid", "aromatic"], "calc": -17.242, "PubChemID": 3825, "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"], "calc_s (cal/mol.K)": -48.18439000998222}, "mobley_4792268": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " pentanoic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.4055074867498878, "d_h_solv": 0.7026441156977498, "smiles": "CCCCC(=O)O", "calc_h": -19.771013841962485, "d_expt_s (cal/K.mol)": "Not 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"Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "calc": -4.127, "PubChemID": 17739, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.93007113352674}, "mobley_9705941": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylthiophene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1123207144096431, "d_h_solv": 0.7026191151079224, "smiles": "Cc1cccs1", "calc_h": -10.902050791792135, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-methylthiophene", "calc_charging": -2.041, "d_calc_h": 0.7012456629674996, "d_h_conf": 0.04365569183981598, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -11.025517611560337, "d_calc_s (cal/mol.K)": 2.353254226111569, "expt": -1.38, "calc_vdw": 1.741, "expt_h_reference": "Not available", 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["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.399169000574865}, "mobley_9838013": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylbutan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0883905630559279, "d_h_solv": 0.7087415740531319, "smiles": "CCC(C)(C)O", "calc_h": -15.652360800284441, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2-methylbutan-2-ol", "calc_charging": -5.033, "d_calc_h": 0.7072249855178597, "d_h_conf": 0.05850647423062399, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.737847023027522, "d_calc_s (cal/mol.K)": 2.373772237273029, "expt": -4.43, "calc_vdw": 2.1, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -2.933, "PubChemID": 6405, "notes": ["Experimental uncertainty not presently available, so assigned a 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{"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-isopropyl-4-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2054808357855237, "d_h_solv": 0.7054156653792805, "smiles": "Cc1ccc(cc1)C(C)C", "calc_h": -13.46882960131552, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1-isopropyl-4-methyl-benzene", "calc_charging": -3.072, "d_calc_h": 0.703061110209562, "d_h_conf": 0.05830255546048628, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -13.676783794769259, "d_calc_s (cal/mol.K)": 2.360519796697433, "expt": -0.68, "calc_vdw": 2.615, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.456, "PubChemID": 7463, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.64524434450954}, "mobley_7829570": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " benefin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.49142131564448677, "d_h_solv": 0.7136599193893841, "smiles": "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -18.377185775232647, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.046, "iupac": "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline", "calc_charging": -3.541, "d_calc_h": 0.7094871734450274, "d_h_conf": 0.07964981081427736, "d_vdw": 0.045, "d_expt": 1.93, "h_solv": -18.87749487836936, "d_calc_s (cal/mol.K)": 2.38462796420885, "expt": -3.51, "calc_vdw": 1.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -2.303, "PubChemID": 2319, "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."], "calc_s (cal/mol.K)": -53.91308326423829}, "mobley_859464": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isobutyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3053191715797427, "d_h_solv": 0.7054035602757699, "smiles": "CC(C)COC(=O)C", "calc_h": -15.820729296214267, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "isobutyl acetate", "calc_charging": -5.036, "d_calc_h": 0.7031526694934888, "d_h_conf": 0.05758142288819817, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -16.121454251707934, "d_calc_s (cal/mol.K)": 2.3603905293195053, "expt": -2.36, "calc_vdw": 2.14, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.896, "PubChemID": 8038, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.34975447329957}, "mobley_4043987": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10744821963182014, "d_h_solv": 0.709359659763177, "smiles": "CCCCC(C)C", "calc_h": -7.4983802997358, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-methylhexane", "calc_charging": 0.012, "d_calc_h": 0.7071413674714577, "d_h_conf": 0.061272602475433494, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -7.609737483887929, "d_calc_s (cal/mol.K)": 2.3736223208516667, "expt": 2.93, "calc_vdw": 2.882, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.894, "PubChemID": 11582, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.85621432076405}, "mobley_9942801": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1-ethyl-4-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09680063537820535, "d_h_solv": 0.708153053553798, "smiles": "CCc1ccc(cc1)C", "calc_h": -13.153689720806142, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-ethyl-4-methyl-benzene", "calc_charging": -2.999, "d_calc_h": 0.7058483748597603, "d_h_conf": 0.05764898353949662, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -13.254666702351269, "d_calc_s (cal/mol.K)": 2.3695643732845113, "expt": -0.95, "calc_vdw": 2.424, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.575, "PubChemID": 12160, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.189132050330855}, "mobley_5760563": {"d_charging": 0.013, "expt_reference": "10.1139/v78-385", "nickname": " dimethyl sulfate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5489744033158578, "d_h_solv": 0.7041726108177558, "smiles": "COS(=O)(=O)OC", "calc_h": -20.925870238377684, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "dimethyl sulfate", "calc_charging": -8.443, "d_calc_h": 0.7026197082810042, "d_h_conf": 0.046314214507160584, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -21.473984433546796, "d_calc_s (cal/mol.K)": 2.3582109694095497, "expt": -5.1, "calc_vdw": 0.033, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfuric acid diester"], "calc": -8.411, "PubChemID": 6497, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.97508045741299}, "mobley_8723116": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-chloroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3261284349965887, "d_h_solv": 0.7070617813787339, "smiles": "c1cc(ccc1N)Cl", "calc_h": -16.227641855855836, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-chloroaniline", "calc_charging": -6.355, "d_calc_h": 0.7055045451885044, "d_h_conf": 0.04635868011975122, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -16.550897365192313, "d_calc_s (cal/mol.K)": 2.3681367006045364, "expt": -5.9, "calc_vdw": 1.075, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -5.281, "PubChemID": 7812, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.715216689102256}, "mobley_1755375": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 2,6-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6635412033865443, "d_h_solv": 0.7036674964295796, "smiles": "Cc1cccc(c1O)C", "calc_h": -17.188590916195608, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,6-dimethylphenol", "calc_charging": -6.03, "d_calc_h": 0.7016460327247515, "d_h_conf": 0.053984313487369644, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -17.861767726328104, "d_calc_s (cal/mol.K)": 2.3556280969034478, "expt": -5.26, "calc_vdw": 1.722, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -4.308, "PubChemID": 11335, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.20171362131682}, "mobley_7157427": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloroheptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.193492427301515, "d_h_solv": 0.6959917196908658, "smiles": "CCCCCCCCl", "calc_h": -10.525973788233387, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-chloroheptane", "calc_charging": -1.196, "d_calc_h": 0.694054684422736, "d_h_conf": 0.061844813936279934, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -10.714252487183023, "d_calc_s (cal/mol.K)": 2.3299019965075787, "expt": 0.29, "calc_vdw": 2.663, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 1.467, "PubChemID": 12371, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.2246311864276}, "mobley_1178614": {"d_charging": 0.03, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.3453724164634235, "d_h_solv": 0.7070785294554939, "smiles": "c1ccc(c(c1)O)Cl", "calc_h": -13.2371245025588, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "2-chlorophenol", "calc_charging": -4.46, "d_calc_h": 0.7020703919646991, "d_h_conf": 0.08397502254910112, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.588698322387765, "d_calc_s (cal/mol.K)": 2.3583859879666464, "expt": -4.55, "calc_vdw": 1.143, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -3.317, "PubChemID": 7245, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.27226061565923}, "mobley_2958326": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " N-propylpropan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21181245552723205, "d_h_solv": 0.6988725332149189, "smiles": "CCCNCCC", "calc_h": -18.10403235292506, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "N-propylpropan-1-amine", "calc_charging": -4.727, "d_calc_h": 0.6965469598865064, "d_h_conf": 0.061233624700927844, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.317997915814825, "d_calc_s (cal/mol.K)": 2.3383957893188705, "expt": -3.65, "calc_vdw": 2.494, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.233, "PubChemID": 8902, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.231703347057056}, "mobley_2481002": {"d_charging": 0.002, "expt_reference": "10.1021/jp806724u", "nickname": " trichloro(nitro)methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0797676683176192, "d_h_solv": 0.7105542112011877, "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", "calc_h": -10.399714707184103, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "trichloro(nitro)methane", "calc_charging": -0.42, "d_calc_h": 0.7098091147370537, "d_h_conf": 0.030316975936450847, "d_vdw": 0.024, "d_expt": 0.1, "h_solv": -10.48435030706507, "d_calc_s (cal/mol.K)": 2.3820719158987265, "expt": -1.45, "calc_vdw": 0.04, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": -0.379, "PubChemID": 6423, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization."], "calc_s (cal/mol.K)": -33.60964181514038}, "mobley_8809190": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " butylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18533979564782466, "d_h_solv": 0.7127030140593203, "smiles": "CCCCc1ccccc1", "calc_h": -14.131270934005443, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "butylbenzene", "calc_charging": -2.813, "d_calc_h": 0.7103848710907625, "d_h_conf": 0.06309639886237572, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -14.306434161645425, "d_calc_s (cal/mol.K)": 2.3850586681601222, "expt": -0.4, "calc_vdw": 2.586, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.227, "PubChemID": 7705, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.63515322490506}, "mobley_7913234": {"d_charging": 0.022, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1-butoxy-2-propanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.5322306261587024, "d_h_solv": 0.7126786882216825, "smiles": "CCCCOC[C@H](C)O", "calc_h": -18.542899453592327, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "1-butoxy-2-propanol", "calc_charging": -6.128, "d_calc_h": 0.7093589187018673, "d_h_conf": 0.07219936425994829, "d_vdw": 0.029, "d_expt": 0.15, "h_solv": -21.079156037839905, "d_calc_s (cal/mol.K)": 2.382435750676871, "expt": -5.73, "calc_vdw": 2.237, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "dialkyl ether"], "calc": -3.891, "PubChemID": 21210, "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"], "calc_s (cal/mol.K)": -49.14271156663534}, "mobley_2792521": {"d_charging": 0.01, "expt_reference": "10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2", "nickname": " (2E)-hex-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11045472716523351, "d_h_solv": 0.7044062008282518, "smiles": "CCC/C=C/C=O", "calc_h": -14.696689043488732, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "(2E)-hex-2-enal", "calc_charging": -5.472, "d_calc_h": 0.7027192566784324, "d_h_conf": 0.048912588887090415, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.808093570590913, "d_calc_s (cal/mol.K)": 2.3586710203071473, "expt": -3.68, "calc_vdw": 2.349, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -3.123, "PubChemID": 5281168, "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."], "calc_s (cal/mol.K)": -38.81834326174319}, "mobley_3727287": {"d_charging": 0.012, "expt_reference": "10.1039/P29900000291", "nickname": " quinone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10441332524329021, "d_h_solv": 0.7020530889790016, "smiles": "C1=CC(=O)C=CC1=O", "calc_h": -18.204189470048732, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "quinone", "calc_charging": -7.651, "d_calc_h": 0.7008879730078478, "d_h_conf": 0.04470772765752186, "d_vdw": 0.023, "d_expt": 0.2, "h_solv": -18.332059206941388, "d_calc_s (cal/mol.K)": 2.3524066832679575, "expt": -6.5, "calc_vdw": 0.692, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -6.96, "PubChemID": 4650, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -37.713196277205206}, "mobley_664966": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " diiodomethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.030078272160275584, "d_h_solv": 0.7090619749307232, "smiles": "C(I)I", "calc_h": -11.272128574939416, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "diiodomethane", "calc_charging": -2.445, "d_calc_h": 0.7085920746785171, "d_h_conf": 0.02224643766321944, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -11.3060900650886, "d_calc_s (cal/mol.K)": 2.3778811062430116, "expt": -2.49, "calc_vdw": 0.563, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -1.882, "PubChemID": 6346, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.494645564110066}, "mobley_3370989": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1-difluoroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09579033032577622, "d_h_solv": 0.7102382895819093, "smiles": "CC(F)F", "calc_h": -7.585827403006988, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "1,1-difluoroethane", "calc_charging": -2.384, "d_calc_h": 0.70946931874032, "d_h_conf": 0.03076809324672878, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -7.686009628005966, "d_calc_s (cal/mol.K)": 2.380337486805281, "expt": -0.11, "calc_vdw": 2.611, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride"], "calc": 0.226, "PubChemID": 6368, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.200997494573166}, "mobley_1017962": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl hexanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1496477407858874, "d_h_solv": 0.7134956416814294, "smiles": "CCCCCC(=O)OC", "calc_h": -16.194726354260638, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "methyl hexanoate", "calc_charging": -5.372, "d_calc_h": 0.7108376190007726, "d_h_conf": 0.06497150499897696, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -16.34799453105145, "d_calc_s (cal/mol.K)": 2.3864271709056, "expt": -2.49, "calc_vdw": 2.074, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.299, "PubChemID": 7824, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.25247812933302}, "mobley_7988076": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 4-hydroxybenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2249219688903717, "d_h_solv": 0.6988310170896174, "smiles": "c1cc(ccc1C=O)O", "calc_h": -22.35942866178084, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "4-hydroxybenzaldehyde", "calc_charging": -10.857, "d_calc_h": 0.697170839048511, "d_h_conf": 0.048523425934175184, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -22.589655203666236, "d_calc_s (cal/mol.K)": 2.3406329460015862, "expt": -8.83, "calc_vdw": 0.807, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "calc": -10.05, "PubChemID": 126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.2860260331405}, "mobley_3968739": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " methyl 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"Not available", "h_conf": 2.3701050132126698, "d_h_solv": 0.7163015539332476, "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC", "calc_h": -29.26817726201807, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.053, "iupac": "ethion", "calc_charging": -14.369, "d_calc_h": 0.7103279386882893, "d_h_conf": 0.12296692259411865, "d_vdw": 0.048, "d_expt": 1.37, "h_solv": -31.6449539781821, "d_calc_s (cal/mol.K)": 2.389074124246205, "expt": -6.1, "calc_vdw": 3.724, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiophosphoric acid ester"], "calc": -10.644, "PubChemID": 3286, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -62.46579661921206}, "mobley_2609604": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 3,3-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3615280521847987, "d_h_solv": 0.710705873022539, "smiles": "CCC(C)(C)CC", "calc_h": -8.316417717484, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3,3-dimethylpentane", "calc_charging": 0.015, "d_calc_h": 0.70825290705084, "d_h_conf": 0.06140209601438065, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -8.673295100636174, "d_calc_s (cal/mol.K)": 2.377347528315015, "expt": 2.56, "calc_vdw": 2.578, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.593, "PubChemID": 11229, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.590366317236295}, "mobley_5732611": {"d_charging": 0.015, "expt_reference": "10.1021/bi00507a030", "nickname": " 4-methyl-1H-imidazole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11246695014486106, "d_h_solv": 0.7098965830716808, "smiles": "Cc1c[nH]cn1", "calc_h": -20.536012252112414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "4-methyl-1H-imidazole", "calc_charging": -8.948, "d_calc_h": 0.7087794992630304, "d_h_conf": 0.03951957503164677, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -20.654491469668155, "d_calc_s (cal/mol.K)": 2.378736411114084, "expt": -10.27, "calc_vdw": 0.742, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -8.205, "PubChemID": 13195, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.35841774983201}, "mobley_4609460": {"d_charging": 0.017, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " ethyl paraben", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4376787564593225, "d_h_solv": 0.7106872216221617, "smiles": "CCOC(=O)c1ccc(cc1)O", "calc_h": -23.337283076865788, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "ethyl paraben", "calc_charging": -10.544, "d_calc_h": 0.7082209494127562, "d_h_conf": 0.059772052702011545, "d_vdw": 0.031, "d_expt": 0.3, "h_solv": -23.774945855408944, "d_calc_s (cal/mol.K)": 2.3782836327474244, "expt": -9.2, "calc_vdw": 1.01, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "calc": -9.535, "PubChemID": 8434, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.293084275920805}, "mobley_8006582": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentane", "expt_s (cal/K.mol)": -35.03110942, "expt_h": -7.3613848, "h_conf": 0.08456594353273314, "d_h_solv": 0.7086090836772164, "smiles": "C1CCCC1", "calc_h": -8.47582332643833, "d_expt_s (cal/K.mol)": 0.80784028, "d_expt_h": 0.239006, "d_calc": 0.021, "iupac": "cyclopentane", "calc_charging": 0.003, "d_calc_h": 0.7072689955151146, "d_h_conf": 0.04334447904325027, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -8.56769234973879, "d_calc_s (cal/mol.K)": 2.373237261122456, "expt": 1.2, "calc_vdw": 1.646, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.648, "PubChemID": 9253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.95546981867628}, "mobley_2751110": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 4-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20324280110425663, "d_h_solv": 0.7024353909393313, "smiles": "c1cc(ccc1[N+](=O)[O-])O", "calc_h": -21.163834125734866, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-nitrophenol", "calc_charging": -8.16, "d_calc_h": 0.7007355881251321, "d_h_conf": 0.04915602698691298, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -21.37039497992711, "d_calc_s (cal/mol.K)": 2.3524315829130042, "expt": -10.64, "calc_vdw": -0.312, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "calc": -8.472, "PubChemID": 980, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.568620243953944}, "mobley_2198613": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " chloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05696309342687096, "d_h_solv": 0.6981247671799145, "smiles": "CCCl", "calc_h": -7.527985194543362, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "chloroethane", "calc_charging": -1.27, "d_calc_h": 0.6973689772303665, "d_h_conf": 0.031222765942658118, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -7.594093665344855, "d_calc_s (cal/mol.K)": 2.339766024664015, "expt": -0.63, "calc_vdw": 2.045, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.775, "PubChemID": 6337, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.848348799407557}, "mobley_2864987": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21155218668422873, "d_h_solv": 0.7110233058064331, "smiles": "CCC[C@@H](C)O", "calc_h": -15.600665849602592, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pentan-2-ol", "calc_charging": -5.134, "d_calc_h": 0.7093697762680716, "d_h_conf": 0.055006909845431134, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.816887251852384, "d_calc_s (cal/mol.K)": 2.380960679810183, "expt": -4.39, "calc_vdw": 2.189, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.945, "PubChemID": 22386, "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"], "calc_s (cal/mol.K)": -42.44731125139223}, "mobley_36119": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " octan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.43673980676061985, "d_h_solv": 0.7158490797467039, "smiles": "CCCCCCCCO", "calc_h": -15.670341336703132, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "octan-1-ol", "calc_charging": -5.164, "d_calc_h": 0.7132301250527545, "d_h_conf": 0.07198833261790759, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.120666668837487, "d_calc_s (cal/mol.K)": 2.394744742992099, "expt": -4.09, "calc_vdw": 2.474, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.69, "PubChemID": 957, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.53627817106535}, "mobley_4291494": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloropyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10482942141351881, "d_h_solv": 0.7052174006560108, "smiles": "c1ccnc(c1)Cl", "calc_h": -14.754286214192689, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2-chloropyridine", "calc_charging": -4.936, "d_calc_h": 0.7042162247823566, "d_h_conf": 0.03896272307712977, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -14.877455497743211, "d_calc_s (cal/mol.K)": 2.3634406869273956, "expt": -4.39, "calc_vdw": 1.063, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic", "heterocyclic"], "calc": -3.873, "PubChemID": 7977, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.49601279286496}, "mobley_1328936": {"d_charging": 0.011, "expt_reference": "10.1139/v92-210", "nickname": " methyl 4-nitrobenzoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.37251568998522644, "d_h_solv": 0.7058747802162922, "smiles": "COC(=O)c1ccc(cc1)[N+](=O)[O-]", "calc_h": -19.876925984768604, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "methyl 4-nitrobenzoate", "calc_charging": -6.122, "d_calc_h": 0.703593435216204, "d_h_conf": 0.05762005346211105, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -20.247590630311493, "d_calc_s (cal/mol.K)": 2.3623033784028964, "expt": -6.88, "calc_vdw": -0.467, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester", "nitro", "aromatic"], "calc": -6.588, "PubChemID": 12083, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.571276152167044}, "mobley_2197088": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " decane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3263104143689138, "d_h_solv": 0.7188408012803563, "smiles": "CCCCCCCCCC", "calc_h": -9.830676515406594, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "decane", "calc_charging": 0.01, "d_calc_h": 0.7152042737432135, "d_h_conf": 0.08275582090392333, "d_vdw": 0.033, "d_expt": 0.6, "h_solv": -10.158694543638896, "d_calc_s (cal/mol.K)": 2.401359013658754, "expt": 3.16, "calc_vdw": 3.325, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 3.335, "PubChemID": 15600, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.15789540636121}, "mobley_468867": {"d_charging": 0.005, "expt_reference": "10.1021/jp806724u", "nickname": " heptachlor", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17969058178600378, "d_h_solv": 0.7024540671522397, "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", "calc_h": -13.61596769890275, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "heptachlor", "calc_charging": -1.887, "d_calc_h": 0.699745419790519, "d_h_conf": 0.06271172005758158, "d_vdw": 0.041, "d_expt": 0.1, "h_solv": -13.797966534589, "d_calc_s (cal/mol.K)": 2.3509828668900687, "expt": -2.55, "calc_vdw": 0.914, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkene"], "calc": 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presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.918668389425854}, "mobley_2681549": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,3,5-trichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1272583724060042, "d_h_solv": 0.6933580910753111, "smiles": "c1c(cc(cc1Cl)Cl)Cl", "calc_h": -10.142251335006222, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,3,5-trichlorobenzene", "calc_charging": -0.951, "d_calc_h": 0.6918433733464284, "d_h_conf": 0.045023456391432855, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -10.273463539548128, "d_calc_s (cal/mol.K)": 2.32235366007873, "expt": -0.78, "calc_vdw": 1.277, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.326, "PubChemID": 7950, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.11068701997727}, "mobley_8127829": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " ethylbenzene", "expt_s (cal/K.mol)": -36.369543019999995, "expt_h": -9.62716168, "h_conf": 0.10273520415054314, "d_h_solv": 0.7081486905907579, "smiles": "CCc1ccccc1", "calc_h": -12.521204182696238, "d_expt_s (cal/K.mol)": 0.39674995999999996, "d_expt_h": 0.0956024, "d_calc": 0.028, "iupac": "ethylbenzene", "calc_charging": -2.854, "d_calc_h": 0.7063813713257467, "d_h_conf": 0.051859325467489385, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -12.640493689952974, "d_calc_s (cal/mol.K)": 2.3710752793384144, "expt": -0.79, "calc_vdw": 2.248, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.606, "PubChemID": 7500, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.963790651337376}, "mobley_1963873": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " N-methylacetamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15642059150014923, "d_h_solv": 0.6994559359494317, "smiles": "CC(=O)NC", "calc_h": -19.741467647741956, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "N-methylacetamide", "calc_charging": -9.571, "d_calc_h": 0.6983532213213245, "d_h_conf": 0.038256892984640724, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -19.902455923113113, "d_calc_s (cal/mol.K)": 2.343670965562942, "expt": -10.0, "calc_vdw": 1.295, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary carboxylic acid amide"], "calc": -8.276, "PubChemID": 6582, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.45536692182444}, "mobley_7735340": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " imidazole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1317989149331072, "d_h_solv": 0.7019826738806421, "smiles": "c1cnc[nH]1", "calc_h": -18.296378561841266, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "imidazole", "calc_charging": -8.477, "d_calc_h": 0.70116946148675, "d_h_conf": 0.03500915883329172, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -18.415865031357306, "d_calc_s (cal/mol.K)": 2.35289121000495, "expt": -9.63, "calc_vdw": 0.505, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -7.972, "PubChemID": 795, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.62813537427894}, "mobley_7769613": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-bromo-2-methyl-propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10428148667031495, "d_h_solv": 0.7044786854564989, "smiles": "CC(C)(C)Br", "calc_h": -8.96148750042994, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "2-bromo-2-methyl-propane", "calc_charging": -1.391, "d_calc_h": 0.7030974580849798, "d_h_conf": 0.04401663347323767, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -9.060680968269848, "d_calc_s (cal/mol.K)": 2.3595738885820285, "expt": 0.84, "calc_vdw": 1.829, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.438, "PubChemID": 10485, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.526035554016236}, "mobley_8117218": {"d_charging": 0.01, "expt_reference": "10.1021/jp806724u", "nickname": " endrin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.405992433116779, "d_h_solv": 0.6996622634656368, "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", "calc_h": -19.962282463633528, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.043, "iupac": "endrin", "calc_charging": -4.799, "d_calc_h": 0.6965160726377855, "d_h_conf": 0.06770972694296687, "d_vdw": 0.041, "d_expt": 0.1, "h_solv": -20.369916321462213, "d_calc_s (cal/mol.K)": 2.3405739753313135, "expt": -4.82, "calc_vdw": -0.379, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "alkyl chloride", "alkene", "heterocyclic"], "calc": -5.179, "PubChemID": 3048, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.58337234155133}, "mobley_5973402": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylbutan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04502194628437246, "d_h_solv": 0.7026550578849271, "smiles": "CC(C)CCO", "calc_h": -15.414616727861358, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "3-methylbutan-1-ol", "calc_charging": -5.154, "d_calc_h": 0.7010270933221177, "d_h_conf": 0.04962513482529977, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.468839431075018, "d_calc_s (cal/mol.K)": 2.3529996713555064, "expt": -4.42, "calc_vdw": 1.917, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.237, "PubChemID": 31260, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.84392664048753}, "mobley_8337722": {"d_charging": 0.013, "expt_reference": "SAMPL4_Guthrie", "nickname": " i-menthol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13469026575137308, "d_h_solv": 0.7017231869963193, "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C", "calc_h": -18.156396190604937, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol", "calc_charging": -5.01, "d_calc_h": 0.6986271276621666, "d_h_conf": 0.06794941894699791, "d_vdw": 0.033, "d_expt": 0.28, "h_solv": -18.296057810944117, "d_calc_s (cal/mol.K)": 2.346315767783872, "expt": -3.2, "calc_vdw": 1.659, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -3.35, "PubChemID": 16666, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.66089616168016}, "mobley_2213823": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1746036025175968, "d_h_solv": 0.7078393110433965, "smiles": "CCC(C)CC", "calc_h": -6.998130252013652, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "3-methylpentane", "calc_charging": 0.013, "d_calc_h": 0.7059599485548947, "d_h_conf": 0.05225650180671989, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -7.173552982362267, "d_calc_s (cal/mol.K)": 2.369285492315701, "expt": 2.51, "calc_vdw": 2.6, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.613, "PubChemID": 7282, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.235888821109015}, "mobley_8514745": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " pentyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1298840963709583, "d_h_solv": 0.7055263120832843, "smiles": "CCCCCOC(=O)C", "calc_h": -15.041691327220178, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "pentyl acetate", "calc_charging": -4.847, "d_calc_h": 0.7032777213515753, "d_h_conf": 0.06139752512133937, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -15.183146781518206, "d_calc_s (cal/mol.K)": 2.3610954860813433, "expt": -2.51, "calc_vdw": 2.282, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.565, "PubChemID": 12348, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.847027761932516}, "mobley_2607611": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " hexyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2005252840760853, "d_h_solv": 0.7103170359577756, "smiles": "CCCCCCOC(=O)C", "calc_h": -16.449432009530938, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "hexyl acetate", "calc_charging": -4.642, "d_calc_h": 0.7076470849004145, "d_h_conf": 0.06822540637569727, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.65161603412483, "d_calc_s (cal/mol.K)": 2.3760393036094416, "expt": -2.26, "calc_vdw": 2.422, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.219, "PubChemID": 8908, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.729102832570646}}
\ No newline at end of file
diff --git a/database.pickle b/database.pickle
index c12e6875..50f2e2a0 100644
Binary files a/database.pickle and b/database.pickle differ
diff --git a/database.txt b/database.txt
index 3fafc1ec..6c6dbf5d 100644
--- a/database.txt
+++ b/database.txt
@@ -1,646 +1,645 @@
-#Hydration free energy datbase v0.5, 1/19/17.
+#Hydration free energy datbase v0.52, 6/11/17.
 #Semicolon-delimited text file with fields in the following format:
 # compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; text notes.
-mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.  
-mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.  
-mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.  
-mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.  
-mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.  
-mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.  
-mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.  
-mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.  
-mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.  
-mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/jp806838b; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.  
-mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name and SMILES standardized in v0.2 to match PubChem.  
-mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/ct800409d; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.  
-mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
-mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.  
-mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.  
-mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.  
-mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.  
-mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4689084; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.20; -8.33; 0.04; 10.1021/jm070549+; 10.1021/jm070549+; Called "ethylene glycol diacetate" in Nicholls et al., but renamed according to IUPAC "CC(=O)OCCOC(=O)C" for better automation. This was excluded from the set in v0.1 but re-added in v0.2 due to an error constructing v0.1.  Topology and coordinate files re-generated Jan. 2014 for v0.2 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.  
-mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.  
-mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/ct800409d; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.  Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.  
-mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/jm070549+; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
-mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.  
-mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
-mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.  
-mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/ct800409d; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.  
-mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.  
-mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.  
-mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.  
-mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.  
-mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.  
-mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.  
-mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name standardized in v0.2 to match PubChem.  
-mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..  
-mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.  
-mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.  
-mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.  
-mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/jp0667442; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
-mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.  
-mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.  
-mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.  
-mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1007/s10822-010-9343-7; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/jp806838b; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1007/s10822-011-9528-8; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; SAMPL4_Mobley; Experimental uncertainty not presently available, so assigned a default value.  Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol  
-mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
-mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; Experimental uncertainty not presently available, so assigned a default value.  
-mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/jp0667442; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.  
+mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.  
+mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.  
+mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.  
+mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.  
+mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.  
+mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.  
+mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.  
+mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.  
+mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.  
+mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name and SMILES standardized in v0.2 to match PubChem.  
+mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/acs.jced.7b00104; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.  
+mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
+mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.  
+mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.  
+mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.  
+mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.  
+mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.  
+mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.  
+mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/acs.jced.7b00104; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.  Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.  
+mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
+mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.  
+mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
+mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.  
+mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/acs.jced.7b00104; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.  
+mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.  
+mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.  
+mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.  
+mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.  
+mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.  
+mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.  
+mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name standardized in v0.2 to match PubChem.  
+mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..  
+mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.  
+mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.  
+mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.  
+mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
+mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.  
+mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.  
+mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.  
+mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol  
+mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
+mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
+mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
diff --git a/desmond.tar.gz b/desmond.tar.gz
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diff --git a/gromacs.tar.gz b/gromacs.tar.gz
index d8494cc2..b33ec29e 100644
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diff --git a/gromacs_original.tar.gz b/gromacs_original.tar.gz
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diff --git a/gromacs_solvated.tar.gz b/gromacs_solvated.tar.gz
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diff --git a/groups.txt b/groups.txt
index c20da431..c77a0cf2 100644
--- a/groups.txt
+++ b/groups.txt
@@ -292,7 +292,6 @@ mobley_4678740; 	 m-bis(trifluoromethyl)benzene 	; halogen derivative; aromatic
 mobley_4683624; 	 4-propylphenol 	; phenol or hydroxyhetarene; aromatic
 mobley_4687447; 	 2-propoxyethanol 	; primary alcohol; dialkyl ether
 mobley_468867; 	 heptachlor 	; alkyl chloride; alkene
-mobley_4689084; 	 2-acetoxyethyl acetate 	; carboxylic acid ester
 mobley_4690963; 	 1,2-diethoxyethane 	; dialkyl ether
 mobley_4694328; 	 octanal 	; aldehyde
 mobley_4699732; 	 1,2-dichloropropane 	; alkyl chloride
diff --git a/iupac_to_cid.json b/iupac_to_cid.json
index 3a87039e..15d53b6c 100644
--- a/iupac_to_cid.json
+++ b/iupac_to_cid.json
@@ -1 +1 @@
-{"2-methylbut-2-ene": "mobley_778352", "pyrene": "mobley_2577969", "ethyl hexanoate": "mobley_1592519", "[2-benzhydryloxyethyl]-dimethyl-amine": "mobley_1944394", "pyridine-3-carbonitrile": "mobley_8764620", "ethane": "mobley_2008055", "cyclohexene": "mobley_3211679", "4-fluorophenol": "mobley_852937", "phenyl formate": "mobley_1046331", "isobutyl acetate": "mobley_859464", "morpholine": "mobley_1659169", "1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin": "mobley_9821936", "oct-1-ene": "mobley_9197172", "pentyl propanoate": "mobley_3572203", "methylsulfonylmethane": "mobley_1708457", "methyl 2-cyanoacetate": "mobley_9114381", "hexyl acetate": "mobley_2607611", "pentan-3-one": "mobley_1875719", "ethyldisulfanylethane": "mobley_590519", "2-hydroxybenzaldehyde": "mobley_2850833", "2,2,5-trimethylhexane": "mobley_3060426", "chloroethane": "mobley_2198613", "hydrazine": "mobley_7261305", "p-cresol": "mobley_2925352", "1-methylimidazole": "mobley_5499659", "isopentane": "mobley_1803862", "1-ethyl-4-methyl-benzene": "mobley_9942801", "2-ethylphenol": "mobley_2126135", "4-nitrophenol": "mobley_2751110", "(E)-1,2-dichloroethylene": "mobley_9913368", "pentan-1-amine": "mobley_7142697", "3-phenylpropan-1-ol": "mobley_7463799", "methyl butanoate": "mobley_5390332", "3-nitroaniline": "mobley_3777264", "1-chloroheptane": "mobley_7157427", "3,4-dichlorophenol": "mobley_9257453", "2,3-dimethylbutane": "mobley_4561957", "ethylene": "mobley_6091882", "1,2-dinitroxypropane": "mobley_3210206", "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene": "mobley_1034539", "1,2-dimethylcyclohexane": "mobley_4715906", "methanamine": "mobley_6714389", "N-(3,4-dichlorophenyl)propanimidic acid": "mobley_7463408", "chloromethane": "mobley_4434915", "1-methylpyrrole": "mobley_3775790", "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene": "mobley_3269819", "cycloheptanol": "mobley_1244778", "1,4-dichloro-2-phenyl-benzene": "mobley_6359156", "2-chloro-1,1,1-trimethoxy-ethane": "mobley_3589456", "propane": "mobley_2068538", "decane": "mobley_2197088", "piperazine": "mobley_951560", "nonane": "mobley_4375719", "m-xylene": "mobley_1424265", "4-propylguaiacol": "mobley_3359593", "1-methyl-3-nitro-benzene": "mobley_7298388", "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene": "mobley_5561855", "pentanoic acid": "mobley_4792268", "ethoxybenzene": "mobley_2763835", "methyl formate": "mobley_1717215", "methyl benzoate": "mobley_3968739", "ethyl pentanoate": "mobley_6619554", "cyanuric acid": "mobley_6239320", "1-(3-pyridyl)ethanone": "mobley_6353617", "phenanthrene": "mobley_7017274", "cyclopropane": "mobley_2784376", "1-bromooctane": "mobley_9015240", "1-(4-pyridyl)ethanone": "mobley_6794076", "heptan-2-one": "mobley_3573480", "2,3-dimethylnaphthalene": "mobley_547634", "2,3-dimethylbuta-1,3-diene": "mobley_900088", "1,2,3,5-tetrachlorobenzene": "mobley_1855337", "acetic acid": "mobley_3034976", "cyclohexanone": "mobley_3682850", "diazinon": "mobley_5393242", "but-1-ene": "mobley_1662128", "3,5-dichloro-2,6-dimethoxyphenol": "mobley_6688723", "2-isopropoxypropane": "mobley_1615431", "imidazole": "mobley_7735340", "naphthalen-1-amine": "mobley_3843583", "1-bromopropane": "mobley_7708038", "ethylene glycol": "mobley_4639255", "mesitylene": "mobley_1987439", "2-methylpentan-2-ol": "mobley_3414356", "hexanoic acid": "mobley_1735893", "butyl nitrate": "mobley_902954", "2-chloropropane": "mobley_1231151", "1-butoxy-2-propanol": "mobley_7913234", "propylbenzene": "mobley_6430250", "1-nitrobutane": "mobley_6006813", "undecan-2-one": "mobley_7375018", "bromobenzene": "mobley_7599023", "ethyl butanoate": "mobley_1722522", "1-chloropropane": "mobley_1977493", "1-ethylnaphthalene": "mobley_5263791", "3-methylbut-1-ene": "mobley_2143011", "4-chloroaniline": "mobley_8723116", "pyridine-3-carbaldehyde": "mobley_6232400", "ethylbenzene": "mobley_8127829", "isobutyl 2-methylpropanoate": "mobley_6456034", "2-phenylethanol": "mobley_1858644", "methyl methanesulfonate": "mobley_9201263", "profluralin": "mobley_2501588", "3-chlorophenol": "mobley_8057732", "2,2,4-trimethylpentane": "mobley_1139153", "benzyl chloride": "mobley_2484519", "isopropyl acetate": "mobley_6981465", "naproxen": "mobley_2269032", "methyl 4-nitrobenzoate": "mobley_1328936", "2-methylaniline": "mobley_3187514", "1,2,3-trimethylbenzene": "mobley_3452749", "4-nitroaniline": "mobley_6082662", "3-methoxyphenol": "mobley_2457863", "2-fluorophenol": "mobley_7200804", "[(2S)-butan-2-yl] nitrate": "mobley_7869158", "1,1-dichloroethane": "mobley_3999471", "1-cyclohexylethanone": "mobley_2043882", "3-methylbutan-2-one": "mobley_8739734", "methyl octanoate": "mobley_7608435", "N-methyl-N-(2,2,2-trifluoroethyl)aniline": "mobley_3266352", "but-1-yne": "mobley_9121449", "propyl acetate": "mobley_7573149", "hept-1-yne": "mobley_49274", "1,2,3,4-tetrachlorobenzene": "mobley_4219614", "butyric acid": "mobley_820789", "1,1,2,2-tetrachloroethylene": "mobley_5952846", "hexan-1-ol": "mobley_3546460", "2,3-dimethylphenol": "mobley_1571523", "propionic acid": "mobley_7758918", "acetonitrile": "mobley_7532833", "ammonia": "mobley_5631798", "2,3-dimethylpyridine": "mobley_8746821", "4-hydroxybenzaldehyde": "mobley_7988076", "pentan-1-ol": "mobley_5759258", "1,2-dichloropropane": "mobley_4699732", "ethion": "mobley_7754849", "2-methylpyridine": "mobley_4287564", "1,1,1-trifluoropropan-2-ol": "mobley_628086", "methyl cyclopropanecarboxylate": "mobley_4620651", "pentan-2-one": "mobley_1881249", "2,6-dimethoxyphenol": "mobley_486214", "2,6-dimethylaniline": "mobley_5571660", "1-nitropentane": "mobley_1235151", "4-ethylphenol": "mobley_2923700", "3,3,3-trimethoxypropanenitrile": "mobley_8789864", "1-bromobutane": "mobley_2802855", "3,4-dimethylpyridine": "mobley_2371092", "3-hydroxybenzaldehyde": "mobley_7688753", "1,2-bis(trifluoromethyl)benzene": "mobley_6358463", "sec-butylbenzene": "mobley_2183616", "1,1,2,3,3,3-hexafluoroprop-1-ene": "mobley_5494918", "cyclohexane": "mobley_2689721", "2-bromo-2-chloro-1,1,1-trifluoro-ethane": "mobley_4506634", "trimethoxymethylbenzene": "mobley_3325209", "hexan-1-amine": "mobley_6060301", "propyl propanoate": "mobley_5890803", "quinoline": "mobley_5857", "benzene": "mobley_3053621", "hex-1-ene": "mobley_5310099", "hept-1-ene": "mobley_4762983", "2,4-dimethylpentane": "mobley_8436428", "2-methylpentan-3-ol": "mobley_7610437", "N-isopropylpropan-2-amine": "mobley_8705848", "4-methyl-2-methoxyphenol": "mobley_5917842", "1,2,3,4,7-pentachlorodibenzo-p-dioxin": "mobley_3976574", "2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate": "mobley_3274817", "pentachloronitrobenzene": "mobley_1396156", "ethanol": "mobley_2310185", "anthracene": "mobley_637522", "propanenitrile": "mobley_4305650", "1,3,5-trichloro-2-phenyl-benzene": "mobley_5538249", "1,4-dimethylcyclohexane": "mobley_9139060", "octan-1-ol": "mobley_36119", "2,6-dimethylpyridine": "mobley_4584540", "N,N-dimethylbenzamide": "mobley_4188615", "1-(2-hydroxyethylamino)-9,10-anthraquinone": "mobley_2316618", "benzyl bromide": "mobley_1905088", "ethoxyethane": "mobley_1144156", "3-ethylphenol": "mobley_2354112", "methane": "mobley_9055303", "3,3-dimethylbutan-2-one": "mobley_5346580", "4-propylphenol": "mobley_4683624", "propanal": "mobley_6632459", "1-propylsulfanylpropane": "mobley_5052949", "2-methylpropan-2-ol": "mobley_1650157", "1,2,2-trifluoroethoxybenzene": "mobley_6843802", "ibuprofen": "mobley_2078467", "pentan-3-ol": "mobley_7227357", "1-ethyl-2-methylbenzene": "mobley_3040612", "isobutylbenzene": "mobley_4252724", "1,3-dichlorobenzene": "mobley_1079207", "4-methylpyridine": "mobley_1520842", "(2E)-hex-2-enal": "mobley_2792521", "trimethoxymethane": "mobley_2279874", "N,N-dimethyl-4-nitro-benzamide": "mobley_7415647", "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline": "mobley_7829570", "4-methylbenzaldehyde": "mobley_6175884", "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol": "mobley_9653690", "5-chlorouracil": "mobley_9557440", "2,6-dimethylnaphthalene": "mobley_5110043", "pent-1-ene": "mobley_4043951", "1,3-dichloropropane": "mobley_9624458", "2-methoxyethanol": "mobley_5816127", "(2Z)-3,7-dimethylocta-2,6-dien-1-ol": "mobley_9897248", "hexyl nitrate": "mobley_3802803", "prop-1-yne": "mobley_8260524", "2-acetoxyethyl acetate": "mobley_4689084", "methyl paraben": "mobley_2295058", "3-chloropyridine": "mobley_2789243", "1-isopropyl-4-methyl-benzene": "mobley_1449384", "heptanal": "mobley_7859387", "1-chloro-2-phenyl-benzene": "mobley_9717937", "nonan-2-one": "mobley_1502181", "1,4-diamino-9,10-anthracenedione": "mobley_242480", "1,4-dimethylnaphthalene": "mobley_3715043", "styrene": "mobley_2859600", "1-iodohexane": "mobley_6250025", "alachlor": "mobley_8124669", "hexachloroethane": "mobley_1278715", "1,2-dinitroxyethane": "mobley_52782", "3,5-dimethylpyridine": "mobley_1363784", "2-chloro-1,1,1-trifluoro-ethane": "mobley_8191186", "butyl acetate": "mobley_2364370", "3-methylbutanoic acid": "mobley_2929847", "non-1-ene": "mobley_3709920", "2-chlorobutane": "mobley_6235784", "trifluralin": "mobley_7176248", "propyl butanoate": "mobley_3690931", "pentyl acetate": "mobley_8514745", "2-methylpent-1-ene": "mobley_1899443", "propyl paraben": "mobley_6201330", "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate": "mobley_6522117", "2-bromo-2-methyl-propane": "mobley_7769613", "1,1-difluoroethane": "mobley_3370989", "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine": "mobley_5076071", "heptachlor": "mobley_468867", "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene": "mobley_5456566", "2-isopropylsulfanylpropane": "mobley_9974966", "azetidine": "mobley_6266306", "methanol": "mobley_1636752", "1,2,3,4-tetrachloro-5-phenyl-benzene": "mobley_9510785", "chloro-fluoro-methane": "mobley_3425174", "butane-1-thiol": "mobley_1563176", "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol": "mobley_4587267", "butan-2-ol": "mobley_1903702", "2-propoxyethanol": "mobley_4687447", "phenol": "mobley_20524", "1,2,4,5-tetrachlorobenzene": "mobley_6804509", "1-bromo-4-methyl-benzene": "mobley_4494568", "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one": "mobley_1770205", "2-methyltetrahydrofuran": "mobley_5056289", "1-phenylethanone": "mobley_7497999", "propanethiol": "mobley_186894", "2,3-dichlorodibenzo-p-dioxin": "mobley_1469079", "terbacil": "mobley_3105103", "carbofuran": "mobley_6620221", "octane": "mobley_3167746", "1-chloro-2-methyl-benzene": "mobley_1760914", "5-trifluoromethyluracil": "mobley_7794077", "nitroxyacetone": "mobley_4964807", "chloroform": "mobley_2996632", "pent-1-yne": "mobley_430089", "4-ethylpyridine": "mobley_6303022", "1,3-dichloro-2-(2,6-dichlorophenyl)benzene": "mobley_628951", "iodomethane": "mobley_4364398", "fluorobenzene": "mobley_4483973", "3-hydroxybenzonitrile": "mobley_2661134", "nonan-1-ol": "mobley_3378420", "N-propylpropan-1-amine": "mobley_2958326", "2,2,2-trifluoroethanol": "mobley_3006808", "N-methylaniline": "mobley_7774695", "1-methylcyclohexene": "mobley_6571751", "N-methylacetamide": "mobley_1963873", "2-methoxy-2-methyl-propane": "mobley_9794857", "1-iodoheptane": "mobley_4759887", "bromomethane": "mobley_8983100", "p-xylene": "mobley_3234716", "captan": "mobley_1417007", "methyl cyclohexanecarboxylate": "mobley_6978427", "decan-2-one": "mobley_9617923", "benzamide": "mobley_1728386", "6-chlorouracil": "mobley_4338603", "1-iodopropane": "mobley_1199854", "3-chloroaniline": "mobley_6257907", "naphthalen-2-ol": "mobley_3663158", "1-acetoxyethyl acetate": "mobley_4463913", "2-iodopropane": "mobley_210639", "N-ethylethanamine": "mobley_8426916", "propyl formate": "mobley_8754702", "1,1-dichloroethylene": "mobley_2493732", "5-bromouracil": "mobley_4039055", "1-(p-tolyl)ethanone": "mobley_349850", "1,2,3-trichlorobenzene": "mobley_3980099", "cyclohepta-1,3,5-triene": "mobley_9729792", "benzonitrile": "mobley_2451097", "iodoethane": "mobley_1107178", "benzaldehyde": "mobley_3969312", "chlorobenzene": "mobley_7608462", "diethyl propanedioate": "mobley_2402487", "chlorpyrifos": "mobley_7326706", "2,5-dimethylphenol": "mobley_3144334", "1-chlorobutane": "mobley_3639400", "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde": "mobley_5006685", "(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone": "mobley_1160109", "butyl paraben": "mobley_7912193", "m-bis(trifluoromethyl)benzene": "mobley_4678740", "3,5-dimethylphenol": "mobley_7009711", "3,3-dimethylpentane": "mobley_2609604", "pyridine": "mobley_296847", "pirimor": "mobley_3201701", "naphthalene": "mobley_282648", "methyl hexanoate": "mobley_1017962", "penta-1,4-diene": "mobley_9246215", "1,4-dichlorobenzene": "mobley_4553008", "nonan-5-one": "mobley_3318135", "2-(2,3-dimethylphenyl)aminobenzoic acid": "mobley_4936555", "3-nitrophenol": "mobley_7176290", "butanal": "mobley_8573194", "1,3-dimethylnaphthalene": "mobley_5665561", "methyl 2,2-dimethylpropanoate": "mobley_1781152", "1,1,1-trichloroethane": "mobley_3761215", "2-methylbenzaldehyde": "mobley_8883511", "butylbenzene": "mobley_8809190", "3,5,5-trimethylcyclohex-2-en-1-one": "mobley_7364468", "phenylmethanol": "mobley_5311804", "n-pentane": "mobley_5449201", "1,4-dioxane": "mobley_6739648", "quinone": "mobley_3727287", "2-chlorophenol": "mobley_1178614", "pentylcyclopentane": "mobley_2328633", "9,10-dihydroanthracene": "mobley_2972345", "1,1,2-trichloroethane": "mobley_1328465", "dibromomethane": "mobley_9246351", "prop-2-en-1-ol": "mobley_8118832", "octan-1-amine": "mobley_6248915", "butan-1-amine": "mobley_9733743", "tetrahydropyran": "mobley_3395921", "methanethiol": "mobley_525934", "carbon tetrachloride": "mobley_6359135", "methylcyclohexane": "mobley_9100956", "bromoethane": "mobley_994483", "bromacil": "mobley_194273", "ethyl formate": "mobley_2294995", "acetylsalicylic acid": "mobley_2913224", "1,1,2,2-tetrachloroethane": "mobley_6190089", "pentan-2-ol": "mobley_2864987", "1-methylnaphthalene": "mobley_9414831", "1-nitropropane": "mobley_9671033", "2-methoxyethanamine": "mobley_6917738", "methylsulfanylmethane": "mobley_9073553", "2-butoxyethanol": "mobley_5880265", "1-methoxypropane": "mobley_2422586", "1,1,1,2-tetrachloroethane": "mobley_1893815", "hexanamide": "mobley_7203421", "dicamba": "mobley_5708811", "octan-2-one": "mobley_9407874", "3-chloroprop-1-ene": "mobley_7099614", "hex-1-yne": "mobley_1674094", "2,2-dimethylpentane": "mobley_252413", "4-chloro-3-methyl-phenol": "mobley_4395315", "methoxymethane": "mobley_7015518", "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol": "mobley_9534740", "2-chloro-2-methyl-propane": "mobley_7047032", "pentanal": "mobley_8492526", "methylcyclopentane": "mobley_5852491", "1-butoxybutane": "mobley_129464", "1-methylpiperazine": "mobley_2771569", "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine": "mobley_3047364", "2,4-dimethylphenol": "mobley_4780078", "1,2-dichlorobenzene": "mobley_2489709", "N,N-dimethylformamide": "mobley_8011706", "oct-2-enal": "mobley_6081058", "2,4-dimethylpyridine": "mobley_8861672", "isopentyl formate": "mobley_4924862", "2,3-diacetoxypropyl acetate": "mobley_6198745", "2-bromopropane": "mobley_9434451", "(2E)-3,7-dimethylocta-2,6-dien-1-ol": "mobley_819018", "chlordane": "mobley_6733657", "diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane": "mobley_9460824", "diethoxymethoxybenzene": "mobley_4934872", "2,6-dichlorosyringaldehyde": "mobley_6195751", "methyl propanoate": "mobley_1075836", "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene": "mobley_8311303", "2-chloropyridine": "mobley_4291494", "methanesulfonyl chloride": "mobley_4850657", "1-(4-methoxyphenyl)ethanone": "mobley_632905", "trimethyl phosphate": "mobley_6115639", "naphthalen-2-amine": "mobley_3264884", "2,3-dimethylpentane": "mobley_8668219", "acenaphthene": "mobley_2261979", "aldicarb": "mobley_5200358", "2-ethylpyridine": "mobley_6988468", "dichlobenil": "mobley_9740891", "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene": "mobley_8823527", "1-chlorodibenzo-p-dioxin": "mobley_7239499", "isopropenylbenzene": "mobley_3746675", "2-methylprop-1-ene": "mobley_299266", "cyclopentanone": "mobley_3968043", "2-methoxyphenol": "mobley_3515580", "isobutyl formate": "mobley_7455579", "heptan-4-one": "mobley_2390199", "pent-2-ene": "mobley_9112978", "1-benzylimidazole": "mobley_4613090", "9H-fluorene": "mobley_9565165", "tetrafluoromethane": "mobley_676247", "fluoromethane": "mobley_9029594", "1,2,4-trichlorobenzene": "mobley_7814642", "1-chloro-pentane": "mobley_2178600", "1-amino-9,10-anthracenedione": "mobley_8052240", "pyrrolidine": "mobley_646007", "acetone": "mobley_3867265", "pyridine-4-carbaldehyde": "mobley_8798016", "decan-1-ol": "mobley_3151666", "triethylphosphate": "mobley_1323538", "thiophene": "mobley_2972906", "3-nitrooxypropyl nitrate": "mobley_2636578", "1,2,4-trimethylbenzene": "mobley_3183805", "2-methylhexane": "mobley_4043987", "2-ethylpyrazine": "mobley_5220185", "biphenyl": "mobley_2005792", "1,1,2-trichloro-1,2,2-trifluoro-ethane": "mobley_1838110", "1,1,1-trimethoxyethane": "mobley_550662", "1,1,1-trifluoro-2,2,2-trimethoxyethane": "mobley_7360181", "methylparathion": "mobley_1922649", "1,3,5-trichlorobenzene": "mobley_2681549", "diphenyl ether": "mobley_6102880", "methyldisulfanylmethane": "mobley_7690440", "methyl 4-methoxybenzoate": "mobley_7393673", "methylsulfanylethane": "mobley_2049967", "bromoform": "mobley_7578802", "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol": "mobley_6334915", "1,1-diphenylethene": "mobley_4479135", "ethyl propanoate": "mobley_7943327", "trifluoromethylbenzene": "mobley_8809274", "2-methylthiophene": "mobley_9705941", "2,4-dimethylpentan-3-one": "mobley_4013838", "1,2-dimethoxybenzene": "mobley_2613240", "4-hydroxybenzonitrile": "mobley_2123854", "methoxyethane": "mobley_6911232", "N-methylmethanamine": "mobley_5692472", "1,3-bis-(nitrooxy)butane": "mobley_9741965", "isobutyl nitrate": "mobley_2881590", "n-butane": "mobley_1923244", "2-iodophenol": "mobley_8789465", "hydrogen sulfide": "mobley_1929982", "3-methyl-1H-indole": "mobley_1821184", "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate": "mobley_6935906", "4-methoxy-N,N-dimethyl-benzamide": "mobley_5600967", "1,1,1,2,2-pentachloroethane": "mobley_2492140", "1-propoxypropane": "mobley_7542832", "dichloromethane": "mobley_3762186", "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene": "mobley_8208692", "but-2-enal": "mobley_6497672", "aniline": "mobley_4883284", "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane": "mobley_2023925", "methyl pentanoate": "mobley_2341732", "2-methylpropanal": "mobley_5627459", "phthalimide": "mobley_2782339", "fenuron": "mobley_6861308", "1-iodopentane": "mobley_8525830", "3-ethylpyridine": "mobley_4884177", "nitralin": "mobley_2725215", "4-bromophenol": "mobley_1733799", "heptan-1-ol": "mobley_5079234", "tert-butylbenzene": "mobley_7893124", "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol": "mobley_1896013", "1-methylpiperidine": "mobley_63712", "4-methoxyaniline": "mobley_4218209", "o-xylene": "mobley_9478823", "diflunisal": "mobley_6055410", "1-chloro-2-(2-chloroethoxy)ethane": "mobley_4603202", "glycerol": "mobley_3259411", "1,2,3,7-tetrachlorodibenzo-p-dioxin": "mobley_2844990", "2-chlorodibenzo-p-dioxin": "mobley_5371840", "2,6-dimethylphenol": "mobley_1755375", "oct-1-yne": "mobley_8522124", "3-methoxyaniline": "mobley_755351", "dimethyl sulfate": "mobley_5760563", "2-amino-9,10-anthraquinone": "mobley_5003962", "111-trifluoropropan-2-ol": "mobley_9979854", "caffeine": "mobley_7378987", "2,2-dimethylbutane": "mobley_5935995", "ethyl paraben": "mobley_4609460", "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol": "mobley_8337722", "chloro-difluoro-methane": "mobley_8311321", "pentylbenzene": "mobley_3525176", "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane": "mobley_9281946", "ethanethiol": "mobley_1800170", "dimethoxymethane": "mobley_3083321", "cyclopentane": "mobley_8006582", "anisole": "mobley_7295828", "6-isopropyl-3-methyl-1-cyclohex-2-enone": "mobley_7676709", "2-nitrophenol": "mobley_5063386", "dibenzo-p-dioxin": "mobley_172879", "2-methylpyrazine": "mobley_8966374", "piperidine": "mobley_6309289", "1-iodobutane": "mobley_8772587", "octafluorocyclobutane": "mobley_1723043", "trichloro(nitro)methane": "mobley_2481002", "nitrobenzene": "mobley_4193752", "2,3,7,8-tetrachlorodibenzo-p-dioxin": "mobley_2845466", "acetaldehyde": "mobley_1967551", "cyclohexanol": "mobley_7010316", "2,3,4-trimethylpentane": "mobley_4177472", "1,2-dimethoxyethane": "mobley_4630641", "1,2-dichloroethane": "mobley_1857976", "5-fluorouracil": "mobley_337666", "methyl 2,2,2-trifluoroacetate": "mobley_9028462", "hexylbenzene": "mobley_588781", "1,2,4-trichlorodibenzo-p-dioxin": "mobley_8827942", "2-methylbutan-2-ol": "mobley_9838013", "3-methylpentane": "mobley_2213823", "cyclohexanamine": "mobley_1036761", "cyclopentene": "mobley_8885088", "hept-2-ene": "mobley_8467917", "4-methylmorpholine": "mobley_8558116", "2-ethoxyethanol": "mobley_9626434", "benzenethiol": "mobley_5520946", "toluene": "mobley_1873346", "hexane": "mobley_6812653", "4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane": "mobley_1849020", "N,N-dipropyl(propylsulfanyl)formamide": "mobley_8713762", "1-cyclopropylethanone": "mobley_197466", "(2S,5R)-2-isopropyl-5-methylcyclohexanone": "mobley_5616693", "4-methylpentan-2-ol": "mobley_5123639", "2,2-dichloro-1,1-difluoro-1-methoxy-ethane": "mobley_5347550", "N,N-dimethylmethanamine": "mobley_9209581", "heptan-1-amine": "mobley_718988", "prop-1-ene": "mobley_303222", "2-chlorosyringaldehyde": "mobley_3265457", "Amitriptyline": "mobley_5282042", "naphthalen-1-yl N-methylcarbamate": "mobley_9007496", "indane": "mobley_5094777", "butanenitrile": "mobley_8221999", "1-methyl-2-nitro-benzene": "mobley_5747188", "tetrahydrofuran": "mobley_8882696", "1-amino-4-hydroxy-9,10-anthracenedione": "mobley_4371692", "1-bromo-pentane": "mobley_3738859", "1,1,1,2-tetramethoxyethane": "mobley_5747981", "2-methylpropan-1-ol": "mobley_2245668", "1,1,2-trichloroethylene": "mobley_766666", "isoprene": "mobley_8765203", "(Z)-1,2-dichloroethylene": "mobley_4465023", "3-methylheptane": "mobley_6896128", "1,4-dibromobenzene": "mobley_7150646", "2,7-dichlorodibenzo-p-dioxin": "mobley_4149784", "hexan-3-ol": "mobley_7977115", "diiodomethane": "mobley_664966", "formaldehyde": "mobley_2146331", "2-bromo-1,1,1,2-tetrafluoro-ethane": "mobley_8685905", "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate": "mobley_8916409", "2-methoxypropane": "mobley_3269565", "4-methylaniline": "mobley_5518547", "ethanamine": "mobley_2410897", "dialifor": "mobley_2518989", "isopropyl formate": "mobley_6854178", "diethyl butanedioate": "mobley_1743409", "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one": "mobley_2523689", "pyrrole": "mobley_2837389", "methyl acetate": "mobley_3982371", "N,N-dimethylaniline": "mobley_5326154", "propylcyclopentane": "mobley_6416775", "2-(nitrooxy)ethan-1-ol": "mobley_6727159", "N,N-diethylethanamine": "mobley_8449031", "1,4-dimethylpiperazine": "mobley_4059279", "1,4-dichlorobutane": "mobley_5286200", "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin": "mobley_2960202", "methylsulfanylbenzene": "mobley_1189457", "hexa-1,5-diene": "mobley_5690766", "N-butylbutan-1-amine": "mobley_7860938", "terbutryn": "mobley_6338073", "1,2-diethoxyethane": "mobley_4690963", "2-chloroaniline": "mobley_3169935", "flurbiprofen": "mobley_1527293", "hexachlorobenzene": "mobley_4845722", "2-methoxyaniline": "mobley_5072416", "1-bromoheptane": "mobley_2517158", "1-bromo-2-chloro-ethane": "mobley_7768165", "4-methyl-1H-imidazole": "mobley_5732611", "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene": "mobley_667278", "hexanal": "mobley_1827204", "isohexane": "mobley_7106722", "N,N-4-trimethylbenzamide": "mobley_2659552", "pebulate": "mobley_1352110", "bromo-trifluoro-methane": "mobley_7732703", "m-cresol": "mobley_8691603", "1,2,3,4-tetrachlorodibenzo-p-dioxin": "mobley_5510474", "1,1-diethoxyethane": "mobley_3686115", "acetamide": "mobley_8048190", "o-cresol": "mobley_4035953", "1-pyrrolidin-1-ylethanone": "mobley_2725802", "butadiene": "mobley_511661", "2-ethoxyethyl acetate": "mobley_7417968", "isopentyl acetate": "mobley_5471704", "chloroethylene": "mobley_6474572", "4-methylpentan-2-one": "mobley_8337977", "nonanal": "mobley_1976156", "ethyl acetate": "mobley_6973347", "pentanenitrile": "mobley_4893032", "cumene": "mobley_5445548", "3-methylbutan-1-ol": "mobley_5973402", "methyl 2-chloroacetate": "mobley_6929123", "propionamide": "mobley_8427539", "3-methylhexane": "mobley_9883303", "endrin": "mobley_8117218", "2,5-dimethyltetrahydrofuran": "mobley_8785107", "1,2-dibromoethane": "mobley_1792062", "simazine": "mobley_8207196", "isobutane": "mobley_5157661", "1-chlorohexane": "mobley_1893937", "2,5-dimethylpyridine": "mobley_9507933", "propan-1-amine": "mobley_9185328", "2-methylbutan-1-ol": "mobley_7983227", "1-bromohexane": "mobley_929676", "ethylsulfanylethane": "mobley_4983965", "3,4-dimethylphenol": "mobley_6743808", "heptane": "mobley_8614858", "sulfolane": "mobley_3323117", "1-bromo-2-methyl-propane": "mobley_627267", "hexan-2-one": "mobley_2487143", "propan-1-ol": "mobley_313406", "nitromethane": "mobley_1952272", "endosulfan alpha": "mobley_9571888", "cyclopentanol": "mobley_8899867", "butan-1-ol": "mobley_1019269", "neopentane": "mobley_1261349", "octanal": "mobley_4694328", "4-chlorophenol": "mobley_7066554", "4-tert-butylphenol": "mobley_5467162", "2-isobutylpyrazine": "mobley_2693089", "pyridine-4-carbonitrile": "mobley_5026370", "naphthalen-1-ol": "mobley_7039935", "methylsulfinylmethane": "mobley_8578590", "ketoprofen": "mobley_2099370", "5-iodouracil": "mobley_2727678", "iodobenzene": "mobley_3398536", "2-nitroaniline": "mobley_5948990", "1-nitroethane": "mobley_8320545", "3-methylpyridine": "mobley_5977084", "propan-2-ol": "mobley_7326982", "2-nitropropane": "mobley_967099", "ethyl benzoate": "mobley_397645"}
\ No newline at end of file
+{"simazine": "mobley_8207196", "phenol": "mobley_20524", "methylsulfonylmethane": "mobley_1708457", "acetone": "mobley_3867265", "1-bromo-4-methyl-benzene": "mobley_4494568", "2-bromopropane": "mobley_9434451", "heptachlor": "mobley_468867", "4-methylbenzaldehyde": "mobley_6175884", "pentanoic acid": "mobley_4792268", "butyl acetate": "mobley_2364370", "1-(p-tolyl)ethanone": "mobley_349850", "1-iodopentane": "mobley_8525830", "1,2,3,4-tetrachlorodibenzo-p-dioxin": "mobley_5510474", "isopentane": "mobley_1803862", "anisole": "mobley_7295828", "methanethiol": "mobley_525934", "2-ethylpyrazine": "mobley_5220185", "3,5-dichloro-2,6-dimethoxyphenol": "mobley_6688723", "1,3-dichloropropane": "mobley_9624458", "chloroethylene": "mobley_6474572", "hept-1-yne": "mobley_49274", "bromacil": "mobley_194273", "N,N-dimethyl-4-nitro-benzamide": "mobley_7415647", "methyl hexanoate": "mobley_1017962", "N-propylpropan-1-amine": "mobley_2958326", "indane": "mobley_5094777", "1,4-dibromobenzene": "mobley_7150646", "3,3-dimethylpentane": "mobley_2609604", "hexa-1,5-diene": "mobley_5690766", "anthracene": "mobley_637522", "methyl butanoate": "mobley_5390332", "butane-1-thiol": "mobley_1563176", "1-ethylnaphthalene": "mobley_5263791", "4-propylphenol": "mobley_4683624", "tetrahydropyran": "mobley_3395921", "2-chlorodibenzo-p-dioxin": "mobley_5371840", "5-trifluoromethyluracil": "mobley_7794077", "trimethoxymethane": "mobley_2279874", "3,5-dimethylpyridine": "mobley_1363784", "N-ethylethanamine": "mobley_8426916", "heptan-1-amine": "mobley_718988", "hexachlorobenzene": "mobley_4845722", "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine": "mobley_3047364", "1,1-difluoroethane": "mobley_3370989", "2,4-dimethylpentan-3-one": "mobley_4013838", "1-bromo-2-methyl-propane": "mobley_627267", "m-bis(trifluoromethyl)benzene": "mobley_4678740", "3-methylheptane": "mobley_6896128", "trichloro(nitro)methane": "mobley_2481002", "3,4-dimethylpyridine": "mobley_2371092", "phenylmethanol": "mobley_5311804", "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one": "mobley_2523689", "2,4-dimethylpyridine": "mobley_8861672", "ketoprofen": "mobley_2099370", "pentachloronitrobenzene": "mobley_1396156", "2,4-dimethylphenol": "mobley_4780078", "1-methylimidazole": "mobley_5499659", "dibenzo-p-dioxin": "mobley_172879", "acetic acid": "mobley_3034976", "acenaphthene": "mobley_2261979", "2-methylbut-2-ene": "mobley_778352", "heptanal": "mobley_7859387", "2,2,5-trimethylhexane": "mobley_3060426", "1,1,2-trichloro-1,2,2-trifluoro-ethane": "mobley_1838110", "1,1,1,2-tetrachloroethane": "mobley_1893815", "1,4-dimethylnaphthalene": "mobley_3715043", "morpholine": "mobley_1659169", "2-methylpropan-2-ol": "mobley_1650157", "111-trifluoropropan-2-ol": "mobley_9979854", "1,1,2,2-tetrachloroethylene": "mobley_5952846", "cycloheptanol": "mobley_1244778", "nonan-5-one": "mobley_3318135", "methylcyclopentane": "mobley_5852491", "3,3-dimethylbutan-2-one": "mobley_5346580", "diazinon": "mobley_5393242", "acetamide": "mobley_8048190", "2,2-dimethylbutane": "mobley_5935995", "4-methylpentan-2-ol": "mobley_5123639", "2-methylprop-1-ene": "mobley_299266", "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate": "mobley_8916409", "1,2-dichloropropane": "mobley_4699732", "methyl 4-methoxybenzoate": "mobley_7393673", "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol": "mobley_9653690", "cyclopentane": "mobley_8006582", "2-chloropyridine": "mobley_4291494", "ethylsulfanylethane": "mobley_4983965", "phenyl formate": "mobley_1046331", "2-isopropoxypropane": "mobley_1615431", "nitralin": "mobley_2725215", "4-chloro-3-methyl-phenol": "mobley_4395315", "3-ethylphenol": "mobley_2354112", "3-phenylpropan-1-ol": "mobley_7463799", "5-bromouracil": "mobley_4039055", "3,5,5-trimethylcyclohex-2-en-1-one": "mobley_7364468", "3-methoxyaniline": "mobley_755351", "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one": "mobley_1770205", "isobutyl formate": "mobley_7455579", "ethoxybenzene": "mobley_2763835", "ethanamine": "mobley_2410897", "dibromomethane": "mobley_9246351", "1-(4-methoxyphenyl)ethanone": "mobley_632905", "isobutyl acetate": "mobley_859464", "2-methoxyaniline": "mobley_5072416", "propyl propanoate": "mobley_5890803", "Amitriptyline": "mobley_5282042", "diethyl butanedioate": "mobley_1743409", "tert-butylbenzene": "mobley_7893124", "heptan-4-one": "mobley_2390199", "ammonia": "mobley_5631798", "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin": "mobley_2960202", "methanol": "mobley_1636752", "propylbenzene": "mobley_6430250", "1,1-diphenylethene": "mobley_4479135", "trimethoxymethylbenzene": "mobley_3325209", "ethylene glycol": "mobley_4639255", "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine": "mobley_5076071", "N-methylaniline": "mobley_7774695", "1-chlorohexane": "mobley_1893937", "1-chloro-2-methyl-benzene": "mobley_1760914", "2,2-dimethylpentane": "mobley_252413", "3-chloropyridine": "mobley_2789243", "ethyl formate": "mobley_2294995", "hydrazine": "mobley_7261305", "hexan-1-ol": "mobley_3546460", "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol": "mobley_1896013", "2-methylpentan-3-ol": "mobley_7610437", "isopropyl acetate": "mobley_6981465", "1-ethyl-4-methyl-benzene": "mobley_9942801", "1-nitropentane": "mobley_1235151", "1-chloro-pentane": "mobley_2178600", "1-isopropyl-4-methyl-benzene": "mobley_1449384", "1-amino-9,10-anthracenedione": "mobley_8052240", "2-ethylphenol": "mobley_2126135", "pent-2-ene": "mobley_9112978", "ethylbenzene": "mobley_8127829", "quinone": "mobley_3727287", "1-ethyl-2-methylbenzene": "mobley_3040612", "carbon tetrachloride": "mobley_6359135", "cyclohexene": "mobley_3211679", "2-phenylethanol": "mobley_1858644", "2-chlorobutane": "mobley_6235784", "3-nitrooxypropyl nitrate": "mobley_2636578", "[2-benzhydryloxyethyl]-dimethyl-amine": "mobley_1944394", "2-methoxy-2-methyl-propane": "mobley_9794857", "1,2,3,7-tetrachlorodibenzo-p-dioxin": "mobley_2844990", "3-methylbutan-2-one": "mobley_8739734", "4-methylpyridine": "mobley_1520842", "1,2,3,4,7-pentachlorodibenzo-p-dioxin": "mobley_3976574", "2-chlorosyringaldehyde": "mobley_3265457", "2,3-diacetoxypropyl acetate": "mobley_6198745", "N,N-dimethylformamide": "mobley_8011706", "cyclopentanol": "mobley_8899867", "3,3,3-trimethoxypropanenitrile": "mobley_8789864", "prop-1-yne": "mobley_8260524", "1,2-dimethoxyethane": "mobley_4630641", "aldicarb": "mobley_5200358", "isobutyl nitrate": "mobley_2881590", "2-iodophenol": "mobley_8789465", "dimethyl sulfate": "mobley_5760563", "octan-1-ol": "mobley_36119", "butan-1-ol": "mobley_1019269", "but-1-ene": "mobley_1662128", "4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane": "mobley_1849020", "cyclohexanamine": "mobley_1036761", "p-xylene": "mobley_3234716", "hept-1-ene": "mobley_4762983", "pyridine-4-carbaldehyde": "mobley_8798016", "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene": "mobley_8208692", "isobutylbenzene": "mobley_4252724", "3-hydroxybenzonitrile": "mobley_2661134", "2,2-dichloro-1,1-difluoro-1-methoxy-ethane": "mobley_5347550", "2-chloro-1,1,1-trifluoro-ethane": "mobley_8191186", "pyrrole": "mobley_2837389", "pentan-1-ol": "mobley_5759258", "chlorobenzene": "mobley_7608462", "n-pentane": "mobley_5449201", "methane": "mobley_9055303", "propyl acetate": "mobley_7573149", "1,2,3,4-tetrachloro-5-phenyl-benzene": "mobley_9510785", "carbofuran": "mobley_6620221", "formaldehyde": "mobley_2146331", "2-(2,3-dimethylphenyl)aminobenzoic acid": "mobley_4936555", "cyclohexane": "mobley_2689721", "2,3-dimethylbuta-1,3-diene": "mobley_900088", "1-butoxybutane": "mobley_129464", "hexanoic acid": "mobley_1735893", "isobutyl 2-methylpropanoate": "mobley_6456034", "benzyl chloride": "mobley_2484519", "3-methylhexane": "mobley_9883303", "sulfolane": "mobley_3323117", "2-bromo-2-chloro-1,1,1-trifluoro-ethane": "mobley_4506634", "2-methylbutan-2-ol": "mobley_9838013", "isohexane": "mobley_7106722", "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene": "mobley_8311303", "1,3,5-trichloro-2-phenyl-benzene": "mobley_5538249", "n-butane": "mobley_1923244", "but-1-yne": "mobley_9121449", "methyl octanoate": "mobley_7608435", "hexyl nitrate": "mobley_3802803", "piperidine": "mobley_6309289", "chlordane": "mobley_6733657", "hexachloroethane": "mobley_1278715", "N-methylmethanamine": "mobley_5692472", "hexan-1-amine": "mobley_6060301", "1,1,2,2-tetrachloroethane": "mobley_6190089", "1,2-dichlorobenzene": "mobley_2489709", "imidazole": "mobley_7735340", "diflunisal": "mobley_6055410", "pentanal": "mobley_8492526", "methyl methanesulfonate": "mobley_9201263", "(2Z)-3,7-dimethylocta-2,6-dien-1-ol": "mobley_9897248", "heptan-2-one": "mobley_3573480", "1,2-dinitroxypropane": "mobley_3210206", "methylparathion": "mobley_1922649", "pent-1-ene": "mobley_4043951", "1,2-dinitroxyethane": "mobley_52782", "prop-1-ene": "mobley_303222", "2-methoxypropane": "mobley_3269565", "(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone": "mobley_1160109", "1-bromooctane": "mobley_9015240", "N-methyl-N-(2,2,2-trifluoroethyl)aniline": "mobley_3266352", "1,1,2-trichloroethane": "mobley_1328465", "4-methylaniline": "mobley_5518547", "benzaldehyde": "mobley_3969312", "2,3,4-trimethylpentane": "mobley_4177472", "1-iodohexane": "mobley_6250025", "2-methylaniline": "mobley_3187514", "1,4-dichlorobutane": "mobley_5286200", "toluene": "mobley_1873346", "chloromethane": "mobley_4434915", "N-isopropylpropan-2-amine": "mobley_8705848", "2-chlorophenol": "mobley_1178614", "trimethyl phosphate": "mobley_6115639", "1,2-dimethylcyclohexane": "mobley_4715906", "1,2,3,4-tetrachlorobenzene": "mobley_4219614", "pyrrolidine": "mobley_646007", "4-propylguaiacol": "mobley_3359593", "1-methylnaphthalene": "mobley_9414831", "o-xylene": "mobley_9478823", "2-chloropropane": "mobley_1231151", "thiophene": "mobley_2972906", "fluorobenzene": "mobley_4483973", "1,1-diethoxyethane": "mobley_3686115", "m-xylene": "mobley_1424265", "2,3-dimethylbutane": "mobley_4561957", "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane": "mobley_9281946", "1-chloro-2-phenyl-benzene": "mobley_9717937", "methylsulfanylmethane": "mobley_9073553", "methyl 2,2-dimethylpropanoate": "mobley_1781152", "propanethiol": "mobley_186894", "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane": "mobley_2023925", "chloroethane": "mobley_2198613", "propanal": "mobley_6632459", "phthalimide": "mobley_2782339", "methyl cyclopropanecarboxylate": "mobley_4620651", "2-fluorophenol": "mobley_7200804", "2,3-dimethylphenol": "mobley_1571523", "naphthalen-1-amine": "mobley_3843583", "3-chloroprop-1-ene": "mobley_7099614", "pentan-1-amine": "mobley_7142697", "2-methylpentan-2-ol": "mobley_3414356", "pentan-3-ol": "mobley_7227357", "1-bromo-2-chloro-ethane": "mobley_7768165", "(2E)-hex-2-enal": "mobley_2792521", "5-iodouracil": "mobley_2727678", "3-methylbutan-1-ol": "mobley_5973402", "piperazine": "mobley_951560", "acetylsalicylic acid": "mobley_2913224", "acetaldehyde": "mobley_1967551", "hexan-2-one": "mobley_2487143", "naphthalen-1-ol": "mobley_7039935", "mesitylene": "mobley_1987439", "2,5-dimethylpyridine": "mobley_9507933", "hept-2-ene": "mobley_8467917", "N-methylacetamide": "mobley_1963873", "1,3-dichlorobenzene": "mobley_1079207", "2-bromo-2-methyl-propane": "mobley_7769613", "2-ethoxyethyl acetate": "mobley_7417968", "pentan-2-one": "mobley_1881249", "cyclopentene": "mobley_8885088", "3,4-dimethylphenol": "mobley_6743808", "N,N-dimethylbenzamide": "mobley_4188615", "chloroform": "mobley_2996632", "iodoethane": "mobley_1107178", "terbacil": "mobley_3105103", "phenanthrene": "mobley_7017274", "3-methyl-1H-indole": "mobley_1821184", "2,3-dimethylnaphthalene": "mobley_547634", "diethoxymethoxybenzene": "mobley_4934872", "benzamide": "mobley_1728386", "2-methylhexane": "mobley_4043987", "methylsulfinylmethane": "mobley_8578590", "2-chloro-2-methyl-propane": "mobley_7047032", "propyl butanoate": "mobley_3690931", "3-ethylpyridine": "mobley_4884177", "butyric acid": "mobley_820789", "4-methyl-1H-imidazole": "mobley_5732611", "6-chlorouracil": "mobley_4338603", "prop-2-en-1-ol": "mobley_8118832", "1-bromobutane": "mobley_2802855", "butan-2-ol": "mobley_1903702", "methoxyethane": "mobley_6911232", "oct-1-yne": "mobley_8522124", "1-chloro-2-(2-chloroethoxy)ethane": "mobley_4603202", "1-cyclopropylethanone": "mobley_197466", "(2E)-3,7-dimethylocta-2,6-dien-1-ol": "mobley_819018", "2,2,4-trimethylpentane": "mobley_1139153", "2-chloroaniline": "mobley_3169935", "hexylbenzene": "mobley_588781", "5-fluorouracil": "mobley_337666", "1,4-dimethylpiperazine": "mobley_4059279", "2,5-dimethyltetrahydrofuran": "mobley_8785107", "1,4-diamino-9,10-anthracenedione": "mobley_242480", "flurbiprofen": "mobley_1527293", "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol": "mobley_6334915", "1-methylpiperazine": "mobley_2771569", "2-ethoxyethanol": "mobley_9626434", "methanesulfonyl chloride": "mobley_4850657", "1-methylcyclohexene": "mobley_6571751", "octane": "mobley_3167746", "4-chlorophenol": "mobley_7066554", "biphenyl": "mobley_2005792", "o-cresol": "mobley_4035953", "propan-1-amine": "mobley_9185328", "methylsulfanylethane": "mobley_2049967", "1,3-dimethylnaphthalene": "mobley_5665561", "chloro-difluoro-methane": "mobley_8311321", "styrene": "mobley_2859600", "benzene": "mobley_3053621", "hexane": "mobley_6812653", "nonane": "mobley_4375719", "2-bromo-1,1,1,2-tetrafluoro-ethane": "mobley_8685905", "methoxymethane": "mobley_7015518", "propyl paraben": "mobley_6201330", "1,1,2-trichloroethylene": "mobley_766666", "4-hydroxybenzaldehyde": "mobley_7988076", "1,1,1-trifluoropropan-2-ol": "mobley_628086", "1,3,5-trichlorobenzene": "mobley_2681549", "benzenethiol": "mobley_5520946", "1,4-dimethylcyclohexane": "mobley_9139060", "cumene": "mobley_5445548", "1,1,1-trifluoro-2,2,2-trimethoxyethane": "mobley_7360181", "2-nitroaniline": "mobley_5948990", "propyl formate": "mobley_8754702", "dimethoxymethane": "mobley_3083321", "2,3,7,8-tetrachlorodibenzo-p-dioxin": "mobley_2845466", "naproxen": "mobley_2269032", "1,2-bis(trifluoromethyl)benzene": "mobley_6358463", "2-nitrophenol": "mobley_5063386", "profluralin": "mobley_2501588", "[(2S)-butan-2-yl] nitrate": "mobley_7869158", "hexanamide": "mobley_7203421", "2,6-dimethylnaphthalene": "mobley_5110043", "4-chloroaniline": "mobley_8723116", "4-methoxy-N,N-dimethyl-benzamide": "mobley_5600967", "2-methylbenzaldehyde": "mobley_8883511", "isopropyl formate": "mobley_6854178", "1-methyl-3-nitro-benzene": "mobley_7298388", "heptane": "mobley_8614858", "4-ethylpyridine": "mobley_6303022", "isopropenylbenzene": "mobley_3746675", "methyl acetate": "mobley_3982371", "sec-butylbenzene": "mobley_2183616", "ethyl benzoate": "mobley_397645", "1-chlorobutane": "mobley_3639400", "2,6-dimethylpyridine": "mobley_4584540", "4-fluorophenol": "mobley_852937", "3-methoxyphenol": "mobley_2457863", "aniline": "mobley_4883284", "(Z)-1,2-dichloroethylene": "mobley_4465023", "1-acetoxyethyl acetate": "mobley_4463913", "1-nitroethane": "mobley_8320545", "1,2-dimethoxybenzene": "mobley_2613240", "dichloromethane": "mobley_3762186", "but-2-enal": "mobley_6497672", "methyl 2,2,2-trifluoroacetate": "mobley_9028462", "1,1,1,2,2-pentachloroethane": "mobley_2492140", "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol": "mobley_9534740", "decan-1-ol": "mobley_3151666", "iodomethane": "mobley_4364398", "octan-2-one": "mobley_9407874", "1-(3-pyridyl)ethanone": "mobley_6353617", "1-iodoheptane": "mobley_4759887", "ethion": "mobley_7754849", "propan-2-ol": "mobley_7326982", "1-benzylimidazole": "mobley_4613090", "1-cyclohexylethanone": "mobley_2043882", "isoprene": "mobley_8765203", "ethylene": "mobley_6091882", "N,N-4-trimethylbenzamide": "mobley_2659552", "2-methylpropan-1-ol": "mobley_2245668", "octan-1-amine": "mobley_6248915", "cyclohepta-1,3,5-triene": "mobley_9729792", "methyl benzoate": "mobley_3968739", "ethyl paraben": "mobley_4609460", "2-isopropylsulfanylpropane": "mobley_9974966", "1-butoxy-2-propanol": "mobley_7913234", "methyl 2-chloroacetate": "mobley_6929123", "nitromethane": "mobley_1952272", "4-methoxyaniline": "mobley_4218209", "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene": "mobley_8823527", "1-propylsulfanylpropane": "mobley_5052949", "1-propoxypropane": "mobley_7542832", "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene": "mobley_5456566", "decan-2-one": "mobley_9617923", "N,N-diethylethanamine": "mobley_8449031", "1-chloropropane": "mobley_1977493", "9,10-dihydroanthracene": "mobley_2972345", "hex-1-ene": "mobley_5310099", "propionic acid": "mobley_7758918", "2,3-dimethylpyridine": "mobley_8746821", "1,4-dichloro-2-phenyl-benzene": "mobley_6359156", "1,2,4-trichlorodibenzo-p-dioxin": "mobley_8827942", "pentan-2-ol": "mobley_2864987", "decane": "mobley_2197088", "pentylbenzene": "mobley_3525176", "ethyldisulfanylethane": "mobley_590519", "cyclohexanol": "mobley_7010316", "2-nitropropane": "mobley_967099", "3-methylpyridine": "mobley_5977084", "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol": "mobley_8337722", "chloro-fluoro-methane": "mobley_3425174", "2-methylpyridine": "mobley_4287564", "p-cresol": "mobley_2925352", "2-methylpent-1-ene": "mobley_1899443", "ethyl hexanoate": "mobley_1592519", "1,2,4-trichlorobenzene": "mobley_7814642", "1-methylpiperidine": "mobley_63712", "butyl paraben": "mobley_7912193", "fluoromethane": "mobley_9029594", "(2S,5R)-2-isopropyl-5-methylcyclohexanone": "mobley_5616693", "4-bromophenol": "mobley_1733799", "triethylphosphate": "mobley_1323538", "nonan-1-ol": "mobley_3378420", "bromomethane": "mobley_8983100", "methyl cyclohexanecarboxylate": "mobley_6978427", "2-hydroxybenzaldehyde": "mobley_2850833", "3-methylpentane": "mobley_2213823", "cyanuric acid": "mobley_6239320", "captan": "mobley_1417007", "methylcyclohexane": "mobley_9100956", "heptan-1-ol": "mobley_5079234", "4-ethylphenol": "mobley_2923700", "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene": "mobley_5561855", "hex-1-yne": "mobley_1674094", "pent-1-yne": "mobley_430089", "methyl formate": "mobley_1717215", "1,1,1,2-tetramethoxyethane": "mobley_5747981", "butadiene": "mobley_511661", "nitroxyacetone": "mobley_4964807", "2-methyltetrahydrofuran": "mobley_5056289", "bromoethane": "mobley_994483", "isopentyl acetate": "mobley_5471704", "5-chlorouracil": "mobley_9557440", "N,N-dipropyl(propylsulfanyl)formamide": "mobley_8713762", "butyl nitrate": "mobley_902954", "dialifor": "mobley_2518989", "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene": "mobley_667278", "cyclohexanone": "mobley_3682850", "diphenyl ether": "mobley_6102880", "tetrafluoromethane": "mobley_676247", "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol": "mobley_4587267", "3-methylbut-1-ene": "mobley_2143011", "ethanethiol": "mobley_1800170", "1-(4-pyridyl)ethanone": "mobley_6794076", "2-methoxyethanol": "mobley_5816127", "undecan-2-one": "mobley_7375018", "methyldisulfanylmethane": "mobley_7690440", "1,1-dichloroethane": "mobley_3999471", "ethanol": "mobley_2310185", "1-(2-hydroxyethylamino)-9,10-anthraquinone": "mobley_2316618", "tetrahydrofuran": "mobley_8882696", "4-methyl-2-methoxyphenol": "mobley_5917842", "fenuron": "mobley_6861308", "1,1,1-trimethoxyethane": "mobley_550662", "1,3-bis-(nitrooxy)butane": "mobley_9741965", "1-bromo-pentane": "mobley_3738859", "propane": "mobley_2068538", "1-chloroheptane": "mobley_7157427", "pyridine-3-carbonitrile": "mobley_8764620", "dichlobenil": "mobley_9740891", "2,3-dichlorodibenzo-p-dioxin": "mobley_1469079", "dicamba": "mobley_5708811", "naphthalene": "mobley_282648", "2,6-dimethylaniline": "mobley_5571660", "2-acetoxyethyl acetate": "mobley_352111", "octafluorocyclobutane": "mobley_1723043", "3-chlorophenol": "mobley_8057732", "ibuprofen": "mobley_2078467", "cyclopropane": "mobley_2784376", "ethane": "mobley_2008055", "pentylcyclopentane": "mobley_2328633", "2,2,2-trifluoroethanol": "mobley_3006808", "bromobenzene": "mobley_7599023", "1-bromohexane": "mobley_929676", "trifluoromethylbenzene": "mobley_8809274", "isopentyl formate": "mobley_4924862", "1,3-dichloro-2-(2,6-dichlorophenyl)benzene": "mobley_628951", "oct-1-ene": "mobley_9197172", "pyridine-3-carbaldehyde": "mobley_6232400", "2,5-dimethylphenol": "mobley_3144334", "pyrene": "mobley_2577969", "non-1-ene": "mobley_3709920", "pentyl propanoate": "mobley_3572203", "2,7-dichlorodibenzo-p-dioxin": "mobley_4149784", "1,1,1-trichloroethane": "mobley_3761215", "benzyl bromide": "mobley_1905088", "butan-1-amine": "mobley_9733743", "methyl pentanoate": "mobley_2341732", "ethyl propanoate": "mobley_7943327", "1,2,3,5-tetrachlorobenzene": "mobley_1855337", "2-methylpropanal": "mobley_5627459", "pentanenitrile": "mobley_4893032", "2-methoxyphenol": "mobley_3515580", "2,6-dimethylphenol": "mobley_1755375", "N,N-dimethylmethanamine": "mobley_9209581", "1-nitrobutane": "mobley_6006813", "nitrobenzene": "mobley_4193752", "1-methoxypropane": "mobley_2422586", "2-methylthiophene": "mobley_9705941", "2-isobutylpyrazine": "mobley_2693089", "isobutane": "mobley_5157661", "1,2,3-trimethylbenzene": "mobley_3452749", "diiodomethane": "mobley_664966", "alachlor": "mobley_8124669", "2-methylpyrazine": "mobley_8966374", "1-nitropropane": "mobley_9671033", "1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin": "mobley_9821936", "diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane": "mobley_9460824", "2,4-dimethylpentane": "mobley_8436428", "1,2,4-trimethylbenzene": "mobley_3183805", "pyridine-4-carbonitrile": "mobley_5026370", "2-methoxyethanamine": "mobley_6917738", "1-phenylethanone": "mobley_7497999", "butanenitrile": "mobley_8221999", "methyl 4-nitrobenzoate": "mobley_1328936", "2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate": "mobley_3274817", "butanal": "mobley_8573194", "neopentane": "mobley_1261349", "1-methylpyrrole": "mobley_3775790", "propylcyclopentane": "mobley_6416775", "1-bromoheptane": "mobley_2517158", "naphthalen-2-ol": "mobley_3663158", "3-nitrophenol": "mobley_7176290", "2,3-dimethylpentane": "mobley_8668219", "endrin": "mobley_8117218", "terbutryn": "mobley_6338073", "hexan-3-ol": "mobley_7977115", "ethoxyethane": "mobley_1144156", "penta-1,4-diene": "mobley_9246215", "pirimor": "mobley_3201701", "3-hydroxybenzaldehyde": "mobley_7688753", "4-methylmorpholine": "mobley_8558116", "1,4-dioxane": "mobley_6739648", "methyl propanoate": "mobley_1075836", "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate": "mobley_6935906", "ethyl pentanoate": "mobley_6619554", "iodobenzene": "mobley_3398536", "quinoline": "mobley_5857", "hexanal": "mobley_1827204", "1,2,3-trichlorobenzene": "mobley_3980099", "1-chlorodibenzo-p-dioxin": "mobley_7239499", "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde": "mobley_5006685", "N-(3,4-dichlorophenyl)propanimidic acid": "mobley_7463408", "bromo-trifluoro-methane": "mobley_7732703", "N,N-dimethylaniline": "mobley_5326154", "naphthalen-2-amine": "mobley_3264884", "benzonitrile": "mobley_2451097", "diethyl propanedioate": "mobley_2402487", "2-chloro-1,1,1-trimethoxy-ethane": "mobley_3589456", "2-iodopropane": "mobley_210639", "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline": "mobley_7829570", "1,2-dichloroethane": "mobley_1857976", "propionamide": "mobley_8427539", "1,4-dichlorobenzene": "mobley_4553008", "methanamine": "mobley_6714389", "1-bromopropane": "mobley_7708038", "caffeine": "mobley_7378987", "2-propoxyethanol": "mobley_4687447", "4-nitrophenol": "mobley_2751110", "1-methyl-2-nitro-benzene": "mobley_5747188", "3-methylbutanoic acid": "mobley_2929847", "azetidine": "mobley_6266306", "1-pyrrolidin-1-ylethanone": "mobley_2725802", "2-ethylpyridine": "mobley_6988468", "2-butoxyethanol": "mobley_5880265", "cyclopentanone": "mobley_3968043", "1,2-dibromoethane": "mobley_1792062", "methyl paraben": "mobley_2295058", "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene": "mobley_3269819", "m-cresol": "mobley_8691603", "methylsulfanylbenzene": "mobley_1189457", "2-amino-9,10-anthraquinone": "mobley_5003962", "2-(nitrooxy)ethan-1-ol": "mobley_6727159", "nonan-2-one": "mobley_1502181", "ethyl butanoate": "mobley_1722522", "6-isopropyl-3-methyl-1-cyclohex-2-enone": "mobley_7676709", "1,2,2-trifluoroethoxybenzene": "mobley_6843802", "1-iodobutane": "mobley_8772587", "endosulfan alpha": "mobley_9571888", "pentan-3-one": "mobley_1875719", "2-methylbutan-1-ol": "mobley_7983227", "hydrogen sulfide": "mobley_1929982", "3,5-dimethylphenol": "mobley_7009711", "4-tert-butylphenol": "mobley_5467162", "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene": "mobley_1034539", "glycerol": "mobley_3259411", "1,2-diethoxyethane": "mobley_4690963", "methyl 2-cyanoacetate": "mobley_9114381", "2,6-dimethoxyphenol": "mobley_486214", "propan-1-ol": "mobley_313406", "2,6-dichlorosyringaldehyde": "mobley_6195751", "hexyl acetate": "mobley_2607611", "1,1-dichloroethylene": "mobley_2493732", "acetonitrile": "mobley_7532833", "ethyl acetate": "mobley_6973347", "(E)-1,2-dichloroethylene": "mobley_9913368", "1,2,4,5-tetrachlorobenzene": "mobley_6804509", "nonanal": "mobley_1976156", "naphthalen-1-yl N-methylcarbamate": "mobley_9007496", "propanenitrile": "mobley_4305650", "3,4-dichlorophenol": "mobley_9257453", "4-nitroaniline": "mobley_6082662", "4-methylpentan-2-one": "mobley_8337977", "octanal": "mobley_4694328", "butylbenzene": "mobley_8809190", "3-chloroaniline": "mobley_6257907", "trifluralin": "mobley_7176248", "4-hydroxybenzonitrile": "mobley_2123854", "pebulate": "mobley_1352110", "N-butylbutan-1-amine": "mobley_7860938", "9H-fluorene": "mobley_9565165", "pentyl acetate": "mobley_8514745", "chlorpyrifos": "mobley_7326706", "3-nitroaniline": "mobley_3777264", "pyridine": "mobley_296847", "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate": "mobley_6522117", "1,1,2,3,3,3-hexafluoroprop-1-ene": "mobley_5494918", "oct-2-enal": "mobley_6081058", "bromoform": "mobley_7578802", "1-iodopropane": "mobley_1199854", "1-amino-4-hydroxy-9,10-anthracenedione": "mobley_4371692"}
\ No newline at end of file
diff --git a/iupac_to_cid.pickle b/iupac_to_cid.pickle
index 2bd26466..583bdc7f 100644
Binary files a/iupac_to_cid.pickle and b/iupac_to_cid.pickle differ
diff --git a/lammps.tar.gz b/lammps.tar.gz
index b2454e75..5a56aff2 100644
Binary files a/lammps.tar.gz and b/lammps.tar.gz differ
diff --git a/mol2files_gaff.tar.gz b/mol2files_gaff.tar.gz
index 74ea1228..a99b445a 100644
Binary files a/mol2files_gaff.tar.gz and b/mol2files_gaff.tar.gz differ
diff --git a/mol2files_sybyl.tar.gz b/mol2files_sybyl.tar.gz
index 97a03d53..a97ddf4c 100644
Binary files a/mol2files_sybyl.tar.gz and b/mol2files_sybyl.tar.gz differ
diff --git a/scripts/README.md b/scripts/README.md
index bcfbca87..182fb901 100644
--- a/scripts/README.md
+++ b/scripts/README.md
@@ -7,6 +7,7 @@ This contains utility scripts and other tools relating to maintaining, building,
 - `generate-tripos-mol2files.py`: The database did not originally contain a consistent set of mol2 files with SYBYL atom types; at one point, this was used to generate such a set, though this has been superseded by the set generated by `rebuild_freesolv.py` below
 - `hComponents.py`: Script used to analyze GROMACS xvg files and extract components of the enthalpy change, in the early 2017 update to FreeSolv
 - `make_v0.32.py`: Script editing database to update from 0.31 to 0.32.
+- `make_v0.52.py`: Script editing database to update from 0.51 to 0.52.
 - `make_supporting_files.py`: From database pickle file, makes json version, database.txt, groups.txt, and supporting smiles_to_cid and iupac_to_cid in json and pickle formats. 
 - `rebuild_freesolv.py`: Rebuilding the contents of the FreeSolv database from primary data (SMILES strings) for use repeating all of the GROMACS calculations for the early 2017 update to the database. Requires the Chodera Lab's `openmoltools` and the Mobley lab's `SolvationToolkit`, both of which are available from the `omnia` conda channel and on GitHub.
 - `utils.py`: Shared utilities (very short at present) 
diff --git a/scripts/make_supporting_files.py b/scripts/make_supporting_files.py
index 1aafe3db..f482781a 100644
--- a/scripts/make_supporting_files.py
+++ b/scripts/make_supporting_files.py
@@ -10,7 +10,7 @@
 
 #Put it in a nice table for easy parsing. Use semicolons to separate fields, making sure each individual field doesn't contain any semicolons since this would break parsing.
 
-outtext = ["#Hydration free energy datbase v0.5, 1/19/17.\n"]
+outtext = ["#Hydration free energy datbase v0.52, 6/11/17.\n"]
 outtext += ["#Semicolon-delimited text file with fields in the following format:\n"]
 outtext += ["# compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; text notes.\n"]
 
@@ -25,7 +25,7 @@
     if ';' in notes: #Make sure no semicolon in notes
         #Fix issue where I used a semicolon
         notes = notes.replace('not presently available;', 'not presently available, so')
-        if ';' in notes:        
+        if ';' in notes:
             print("ERROR: For %s, note contains ;. The note is:" % cid, notes)
     if ';' in database[cid]['expt_reference']:
         print("ERROR: For %s, experimental reference contains ;. The reference is:" % cid, database[cid]['expt_reference'])
diff --git a/scripts/make_v0.52.py b/scripts/make_v0.52.py
new file mode 100644
index 00000000..ccf57d46
--- /dev/null
+++ b/scripts/make_v0.52.py
@@ -0,0 +1,35 @@
+#!/bin/env python
+
+"""This will update the current v0.51 database to v0.52 to reflect the following changes:
+- Update DOI for all calculated values to 2017 J Chem Eng Data paper associated with v0.51 (10.1021/acs.jced.7b00104)
+- Remove duplicate compound mobley_4689084, which was a SAMPL1 compound that was already present in the earlier "504 molecule" set with the same experimental value and therefore duplicates mobley_352111. In SAMPL1 it was referred to as "ethylene glycol diacetate" and originally it was 1,2-diacetoxyethane in the Mobley and earlier Rizzo sets. Apparently when Guthrie and OpenEye were curating SAMPL1, they did not notice that this compound was already present in public datasets, and somehow I missed it when checking SMILES strings in the database for duplicates.
+- Now takes advantage of new functionality added to utils.py to check database for duplicates prior to export by creating new SMILES strings for each from the database SMILES and cross-check.
+"""
+
+# Load database
+import pickle
+import utils
+file = open('../database.pickle', 'rb')
+database = pickle.load(file, encoding='latin1')
+file.close()
+
+# Remove mobley_4689084
+database.pop('mobley_4689084')
+
+# Update DOI for calculated values
+for cid in database:
+    database[cid]['calc_reference'] = '10.1021/acs.jced.7b00104'
+
+# Check for duplicates
+num_dupes, keypairs = utils.check_for_duplicates( database )
+if num_dupes > 0:
+    raise Exception("Error: %s duplicates found." % num_dupes)
+
+# Write out database
+file = open('../database.pickle', 'wb')
+pickle.dump(database, file)
+file.close()
+
+# Update supporting files
+import os
+os.system('python make_supporting_files.py')
diff --git a/scripts/utils.py b/scripts/utils.py
index 007f2d44..5c18dd5a 100644
--- a/scripts/utils.py
+++ b/scripts/utils.py
@@ -5,6 +5,7 @@
 
 #import cPickle as pickle
 import pickle
+from openeye.oechem import *
 
 def read_database():
     """Read the database from a pickle file and return it"""
@@ -23,3 +24,48 @@ def convert_to_json( database_pickle, database_json):
 
     with open(database_json,"w", encoding='utf-8') as fs:
         json.dump(freeSolv,fs)
+
+def check_for_duplicates( database_contents ):
+    """Take contents of database and re-generate all SMILES, checking for duplicates.
+
+    Parameters:
+    ----------
+    database_contents : dict
+        dictionary of FreeSolv database, keyed by compound ID
+
+    Returns:
+    ----------
+    num_dupes : int
+        Number of duplicated compound pairs found
+    keypairs : list
+        List containing tuples of pairs corresponding to the compound IDs of the duplicates
+    """
+
+    # Pull compound IDs
+    cids = [ item for item in database_contents ]
+
+    # Generate new OEMols from SMILES
+    oemols = []
+    for cid in cids:
+        mol = OEMol()
+        OEParseSmiles(mol, database_contents[cid]['smiles'])
+        oemols.append(mol)
+
+    # Generate new SMILES from OEMols, thereby standardizing
+    smiles = []
+    for mol in oemols:
+        smiles.append(OEMolToSmiles(mol))
+
+    # Build duplicate info
+    clean_smiles = []
+    keypairs = []
+    for idx,cid in enumerate(cids):
+        smi = smiles[idx]
+        if smi not in clean_smiles:
+            clean_smiles.append(smi)
+        else:
+            dupe_idx = smiles.index(smi)
+            keypairs.append( (cids[dupe_idx], cid) )
+
+    return len(keypairs), keypairs
+
diff --git a/sdffiles.tar.gz b/sdffiles.tar.gz
index 56ecdeea..e284dd35 100644
Binary files a/sdffiles.tar.gz and b/sdffiles.tar.gz differ
diff --git a/smiles_to_cid.json b/smiles_to_cid.json
index f5d5b11f..1acbfe29 100644
--- a/smiles_to_cid.json
+++ b/smiles_to_cid.json
@@ -1 +1 @@
-{"c1cc(ccc1C#N)O": "mobley_2123854", "CCCCCCO": "mobley_3546460", "Cc1ccccc1C=O": "mobley_8883511", "CCCC(C)(C)O": "mobley_3414356", "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl": "mobley_5561855", "C(C(Cl)Cl)Cl": "mobley_1328465", "CCCCCCC": "mobley_8614858", "Cc1ccc(c(c1)O)C": "mobley_3144334", "CCCCC(=O)CCCC": "mobley_3318135", "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]": "mobley_5076071", "CCCCCCC#C": "mobley_8522124", "C=CCCl": "mobley_7099614", "C=C": "mobley_6091882", "CCCCCCBr": "mobley_929676", "CC(C)(C)Cl": "mobley_7047032", "CCCCN": "mobley_9733743", "C1(C(C(C1(F)F)(F)F)(F)F)(F)F": "mobley_1723043", "CC[N+](=O)[O-]": "mobley_8320545", "CCSCC": "mobley_4983965", "C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl": "mobley_468867", "CCCC=C": "mobley_4043951", "c1ccc(cc1)C(=O)N": "mobley_1728386", "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl": "mobley_1417007", "C(C(Cl)(Cl)Cl)Cl": "mobley_1893815", "c1ccc(cc1)C(F)(F)F": "mobley_8809274", "CC(Cl)(Cl)Cl": "mobley_3761215", "CC/C=C\\C": "mobley_9112978", "CCC(=O)Nc1ccc(c(c1)Cl)Cl": "mobley_7463408", "c1cc(cc(c1)Cl)O": "mobley_8057732", "CCCc1ccc(cc1)O": "mobley_4683624", "CC(C)OC=O": "mobley_6854178", "COCOC": "mobley_3083321", "CC(C)C=C": "mobley_2143011", "C[C@H](CC(C)C)O": "mobley_5123639", "CCCCCOC(=O)CC": "mobley_3572203", "Cc1ccncc1": "mobley_1520842", "CCCC1CCCC1": "mobley_6416775", "CCCCBr": "mobley_2802855", "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O": "mobley_1896013", "COCCOC": "mobley_4630641", "c1cc(cc(c1)Cl)Cl": "mobley_1079207", "CCNc1nc(nc(n1)SC)NC(C)C": "mobley_3047364", "C[C@@H]1CCCC[C@@H]1C": "mobley_4715906", "Cc1cccc2c1cccc2": "mobley_9414831", "c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2": "mobley_2960202", "CCSC": "mobley_2049967", "C(CCl)OCCCl": "mobley_4603202", "c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2": "mobley_3976574", "CC(=O)OCCOC(=O)C": "mobley_4689084", "c1cc(ccc1N)Cl": "mobley_8723116", "CC(=O)C": "mobley_3867265", "COc1cccc(c1)O": "mobley_2457863", 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"c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl": "mobley_2523689", "CC[C@H](C)Cl": "mobley_6235784", "CC(C)Cl": "mobley_1231151", "Cc1ccccc1N": "mobley_3187514", "c1ccc(cc1)c2ccccc2Cl": "mobley_9717937", "c1ccc(cc1)Cl": "mobley_7608462", "Cc1c[nH]cn1": "mobley_5732611", "c1ccc2c(c1)ccc3c2cccc3": "mobley_7017274", "CC(OC(=O)C)OC(=O)C": "mobley_4463913", "C[N+](=O)[O-]": "mobley_1952272", "CCOc1ccccc1": "mobley_2763835", "CCc1cnccn1": "mobley_5220185", "CCCCCCI": "mobley_6250025", "COC(OC)OC": "mobley_2279874", "CCl": "mobley_4434915", "CC(F)F": "mobley_3370989", "CCCC(=O)CCC": "mobley_2390199", "c1ccc(cc1)I": "mobley_3398536", "CCCCC(=O)C": "mobley_2487143", "c1cc(ccc1O)F": "mobley_852937", "Cc1cccc(c1O)C": "mobley_1755375", "COc1ccc(cc1)N": "mobley_4218209", "CCCI": "mobley_1199854", "COC": "mobley_7015518", "C1CCOCC1": "mobley_3395921", "CC(C)(C)C(=O)OC": "mobley_1781152", "CC(C)O": "mobley_7326982", "CCCCC(=O)OCC": "mobley_6619554", "CCCCC(=O)OC": "mobley_2341732", "c1c(c(=O)[nH]c(=O)[nH]1)Cl": "mobley_9557440", "CS(=O)C": "mobley_8578590", "C1COCCN1": "mobley_1659169", "CF": "mobley_9029594", "CNC": "mobley_5692472", "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]": "mobley_9281946", "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C": "mobley_5393242", "Cc1ccnc(c1)C": "mobley_8861672", "CC[C@H](C(C)C)O": "mobley_7610437", "COCCN": "mobley_6917738", "c1ccc(cc1)C#N": "mobley_2451097", "S": "mobley_1929982", "C1CCC=CC1": "mobley_3211679", "CCOC(=O)CC(=O)OCC": "mobley_2402487", "CSc1ccccc1": "mobley_1189457", "Cc1cccnc1": "mobley_5977084", "c1cc(cnc1)Cl": "mobley_2789243", "CC(=C)c1ccccc1": "mobley_3746675", "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": "mobley_8117218", "CCC[C@H](C)CC": "mobley_9883303", "C1CNC1": "mobley_6266306", "CCC(=O)CC": "mobley_1875719", "C(C(F)(F)F)Cl": "mobley_8191186", "COCC(OC)(OC)OC": "mobley_5747981", "CC[C@H](C)O": "mobley_1903702", "CC(C)CC(C)C": "mobley_8436428", "COC(=O)C1CCCCC1": "mobley_6978427", "c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2": "mobley_5510474", "C(F)(F)(F)Br": "mobley_7732703", "Cc1ccccc1C": "mobley_9478823", "CC(=CCC[C@](C)(C=C)OC(=O)C)C": "mobley_6935906", "CCCCCCCC(=O)OC": "mobley_7608435", "Cc1ccc(cc1C)O": "mobley_6743808", "COCCO": "mobley_5816127", "COC(C(Cl)Cl)(F)F": "mobley_5347550", "CC(C)CO": "mobley_2245668", "c1cc(c(c(c1)Cl)Cl)Cl": "mobley_3980099", "CCCCCCl": "mobley_2178600", "CCCCC#N": "mobley_4893032", "C[C@@H]1CC[C@H](CC1=O)C(=C)C": "mobley_1160109", "CC(C)OC(=O)C": "mobley_6981465", "CCC(=O)OC": "mobley_1075836", "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl": "mobley_8827942", "Cc1c[nH]c2c1cccc2": "mobley_1821184", "c1ccc2cc(ccc2c1)O": "mobley_3663158", "c1cc2ccc3cccc4c3c2c(c1)cc4": "mobley_2577969", "CN1CCN(CC1)C": "mobley_4059279", "CC(C)NC(C)C": "mobley_8705848", "CCCCCI": "mobley_8525830", "CCCCCC(=O)N": "mobley_7203421", "Cc1ccc(cc1)C(=O)N(C)C": "mobley_2659552", "Cc1ccccc1O": "mobley_4035953", "C1CCCC1": "mobley_8006582", "CI": "mobley_4364398", "Cc1ccccc1[N+](=O)[O-]": "mobley_5747188", "c1cc(cc(c1)C(F)(F)F)C(F)(F)F": "mobley_4678740", "Cc1ccc(cc1)C(C)C": "mobley_1449384", "CCOP(=S)(OCC)SCSCC": "mobley_9460824", "CCCC#N": "mobley_8221999", "COC(=O)c1ccc(cc1)[N+](=O)[O-]": "mobley_1328936", "CCCCCCCBr": "mobley_2517158", "CC(=O)NC": "mobley_1963873", "CCCCOCCCC": "mobley_129464", "CC(C)C(C)C(C)C": "mobley_4177472", "Cc1cccc(c1N)C": "mobley_5571660", "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]": "mobley_7829570", "CC(C)Cc1cnccn1": "mobley_2693089", "CCCO": "mobley_313406", "COC=O": "mobley_1717215", "CC(OC)(OC)OC": "mobley_550662", "CCCCCC=C": "mobley_4762983", "c1cc(cc(c1)Cl)N": "mobley_6257907", "Cc1cc(cnc1)C": "mobley_1363784", "C([N+](=O)[O-])(Cl)(Cl)Cl": "mobley_2481002", "CCCC(=C)C": "mobley_1899443", "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]": "mobley_1922649", "c1c(=O)[nH]c(=O)[nH]c1Cl": "mobley_4338603", "CCCCN(CC)C(=O)SCCC": "mobley_1352110", "C1CCC(C1)O": "mobley_8899867", "CC(C)CC(=O)C": "mobley_8337977", "CCOC(=O)CCC(=O)OCC": "mobley_1743409", "CC(=O)C1CC1": "mobley_197466", "CCCc1ccc(c(c1)OC)O": "mobley_3359593", "c1cc(ccc1Br)Br": "mobley_7150646", "COC(=O)c1ccccc1": "mobley_3968739", "CCCCCCC=C": "mobley_9197172", "CC(C)COC(=O)C": "mobley_859464", "CCCCCC1CCCC1": "mobley_2328633", "C=O": "mobley_2146331", "c1cc(c(cc1Cl)Cl)Cl": "mobley_7814642", "CCCCCC(=O)C": "mobley_3573480", "C=Cc1ccccc1": "mobley_2859600", "c1cc(ccc1O)Cl": "mobley_7066554", "C(CBr)Br": "mobley_1792062", "CCCCCCCCC(=O)C": "mobley_9617923", "CC": "mobley_2008055", "CCCC[N+](=O)[O-]": "mobley_6006813", "CO": "mobley_1636752", "NN": "mobley_7261305", "Cc1ccc(cc1)C": "mobley_3234716", "CCNCC": "mobley_8426916", "c1ccc(cc1)O": "mobley_20524", "Cc1ccccc1Cl": "mobley_1760914", "c1ccncc1": "mobley_296847", "C": "mobley_9055303", "CC(=O)c1ccccc1": "mobley_7497999", "Cc1ccccn1": "mobley_4287564", "C(Cl)(Cl)Cl": "mobley_2996632", "CCCl": "mobley_2198613", "CC(C)C=O": "mobley_5627459", "N": "mobley_5631798", "c1ccc2cc3ccccc3cc2c1": "mobley_637522", "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C": "mobley_8337722", "CCc1ccccn1": "mobley_6988468", "CCc1ccncc1": "mobley_6303022", "CC(C)CO[N+](=O)[O-]": "mobley_2881590", "COc1ccc(cc1)C(=O)OC": "mobley_7393673", "CC(C)c1ccccc1": "mobley_5445548", "CC(=CCC/C(=C\\CO)/C)C": "mobley_9897248", "Cc1ccncc1C": "mobley_2371092", "CCCCC": "mobley_5449201", "c1ccc2c(c1)cccn2": "mobley_5857", "COC(=O)C1CC1": "mobley_4620651", "CCCCCCC(=O)C": "mobley_9407874", "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl": "mobley_8823527", "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC": "mobley_7754849", "[C@@H](C(F)(F)F)(OC(F)F)Cl": "mobley_2023925", "CCOP(=O)(OCC)OCC": "mobley_1323538", "CCCOC(=O)C": "mobley_7573149", "C(C(F)(Cl)Cl)(F)(F)Cl": "mobley_1838110", "c1ccc(cc1)C=O": "mobley_3969312", "CCC(C)(C)C": "mobley_5935995", "CCCCC(=O)O": "mobley_4792268", "CCCC(C)(C)C": "mobley_252413", "CC1=CC[C@H](C[C@@H]1O)C(=C)C": "mobley_9653690", "c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F": "mobley_7794077", "c1(=O)[nH]c(=O)[nH]c(=O)[nH]1": "mobley_6239320", "C1CCC(=O)CC1": "mobley_3682850", "Cc1cc2ccccc2cc1C": "mobley_547634", "C(=C(Cl)Cl)(Cl)Cl": "mobley_5952846", "CCCCCCC=O": "mobley_7859387", "CC(=O)N": "mobley_8048190", "CCCCC=C": "mobley_5310099", "CN1CCOCC1": "mobley_8558116", "Cn1cnc2c1c(=O)n(c(=O)n2C)C": "mobley_7378987", "CCC(C)(C)CC": "mobley_2609604", "C(Cl)Cl": "mobley_3762186", "COC(c1ccccc1)(OC)OC": "mobley_3325209", "CC=C": "mobley_303222", "CC(=C)[C@H]1CCC(=CC1)C=O": "mobley_5006685", "CCCCl": "mobley_1977493", "CS(=O)(=O)Cl": "mobley_4850657", "C(C(Cl)(Cl)Cl)(Cl)Cl": "mobley_2492140", "CC(C)CCC(C)(C)C": "mobley_3060426", "CCC(C)(C)O": "mobley_9838013", "CBr": "mobley_8983100", "c1ccc(c(c1)N)Cl": "mobley_3169935", "c1cc(cc(c1)O)C#N": "mobley_2661134", "C(=C(Cl)Cl)Cl": "mobley_766666", "c1cc[nH]c1": "mobley_2837389", "CC1=CC(=O)CC(C1)(C)C": "mobley_7364468", "Cc1cccc(c1C)O": "mobley_1571523", "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O": "mobley_9534740", "CC=C(C)C": "mobley_778352", "CC(C)CC(=O)O": "mobley_2929847", "Cc1ccc(nc1)C": "mobley_9507933", "Cc1ccc(c(c1)C)C": "mobley_3183805", "CCCCCCCl": "mobley_1893937", "CC(C)OC": "mobley_3269565", "c1ccc(c(c1)O)Cl": "mobley_1178614", "CCc1cccc(c1N(COC)C(=O)CCl)CC": "mobley_8124669", "CCCc1ccccc1": "mobley_6430250", "CS(=O)(=O)C": "mobley_1708457", "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O": "mobley_2518989", "C=CCl": "mobley_6474572", "CSSC": "mobley_7690440", "C1C=CC=CC=C1": "mobley_9729792", "CC#N": "mobley_7532833", "CCCCCC(=O)OC": "mobley_1017962", "CCSSCC": "mobley_590519", "CC(=CCC/C(=C/CO)/C)C": "mobley_819018", "c1ccc(cc1)CCCO": "mobley_7463799", "c1ccc2c(c1)Cc3ccccc3C2": "mobley_2972345", "C(F)(F)Cl": "mobley_8311321", "c1c(cc(c(c1Cl)Cl)Cl)Cl": "mobley_1855337", "CCc1ccccc1": "mobley_8127829", "CCCC(=O)O": "mobley_820789", "CC(C)(C)c1ccc(cc1)O": "mobley_5467162", "CC(=O)OC": "mobley_3982371", "CC(C)COC=O": "mobley_7455579", "C1CC[S+2](C1)([O-])[O-]": "mobley_3323117", "c1ccc(cc1)CO": "mobley_5311804", "CC(=O)C(C)(C)C": "mobley_5346580", "CCCCCCCI": "mobley_4759887", "CCCCCCCCO": "mobley_36119", "c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O": "mobley_6055410", "CCCCC[N+](=O)[O-]": "mobley_1235151", "COc1ccccc1N": "mobley_5072416", "CC1CCCCC1": "mobley_9100956", "C[C@@H]1CC[C@H](C(=O)C1)C(C)C": "mobley_5616693", "c1ccc2c(c1)Oc3cccc(c3O2)Cl": "mobley_7239499", "CCCCCCCCCC": "mobley_2197088", "CN(C)C=O": "mobley_8011706", "COc1ccccc1OC": "mobley_2613240", "CCc1cccc2c1cccc2": "mobley_5263791", "CCCCCCN": "mobley_6060301", "Cc1ccc(cc1)N": "mobley_5518547", "CC(C)(C)OC": "mobley_9794857", "Cc1ccc(cc1)C=O": "mobley_6175884", "CCN(CC)CC": "mobley_8449031", "CCCCc1ccccc1": "mobley_8809190", "CCCCOC[C@H](C)O": "mobley_7913234", "C=C(c1ccccc1)c2ccccc2": "mobley_4479135", "c1cc(cc(c1)O)C=O": "mobley_7688753", "Cc1ccccc1": "mobley_1873346", "CCC[C@H](CC)O": "mobley_7977115", "CCCC(=O)C": "mobley_1881249", "c1ccc(c(c1)C(F)(F)F)C(F)(F)F": "mobley_6358463", "CCBr": "mobley_994483", "C(CBr)Cl": "mobley_7768165", "CC(=C)C(=C)C": "mobley_900088", "C1CC=CC1": "mobley_8885088", "Cc1ccc(cc1)C(=O)C": "mobley_349850", "CN1CCNCC1": "mobley_2771569", "[C@@H](C(F)(F)F)(F)Br": "mobley_8685905", "CCCCCCCC(=O)C": "mobley_1502181", "CC[C@H](C)O[N+](=O)[O-]": "mobley_7869158", "CC#C": "mobley_8260524", "c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2": "mobley_9821936", "CCCC=O": "mobley_8573194", "C[C@@H](CCl)Cl": "mobley_4699732", "Cc1ccc2cc(ccc2c1)C": "mobley_5110043", "CCOC": "mobley_6911232", "CCCCO": "mobley_1019269", "COC(C(F)(F)F)(OC)OC": "mobley_7360181", "C(CCl)CCl": "mobley_9624458", "C(=C(F)F)(C(F)(F)F)F": "mobley_5494918", "CCCOC(=O)CC": "mobley_5890803", "CCCCCCCO": "mobley_5079234", "Cc1cccs1": "mobley_9705941", "c1ccc(cc1)Cn2ccnc2": "mobley_4613090", "CCCCCC#C": "mobley_49274", "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N": "mobley_242480", "c1c(c(=O)[nH]c(=O)[nH]1)F": "mobley_337666", "C1CC1": "mobley_2784376", "c1cc(ccc1C=O)O": "mobley_7988076", "C(C(F)(F)F)O": "mobley_3006808", "CCCCCCc1ccccc1": "mobley_588781", "CCCC(C)C": "mobley_7106722", "CCCCCO": "mobley_5759258", "c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl": "mobley_2844990", "Cc1ccc(c(c1)OC)O": "mobley_5917842", "c1ccc(c(c1)O)F": "mobley_7200804", "COC(=O)c1ccc(cc1)O": "mobley_2295058", "CCC(=O)N": "mobley_8427539", "C=CCC=C": "mobley_9246215", "CCCCOC(=O)C": "mobley_2364370", "CSC": "mobley_9073553", "CCCCI": "mobley_8772587", "Cc1cccnc1C": "mobley_8746821", "C1CCNCC1": "mobley_6309289", "CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]": "mobley_3274817", "Cc1cc(cc(c1)O)C": "mobley_7009711", "CC(C)CCOC=O": "mobley_4924862", "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]": "mobley_7176248", "CCCOC(=O)c1ccc(cc1)O": "mobley_6201330", "C1CCC(CC1)O": "mobley_7010316", "c1cc(c(c(c1)Cl)C#N)Cl": "mobley_9740891", "c1cnccc1C#N": "mobley_5026370", "CCCCCC": "mobley_6812653", "COS(=O)(=O)C": "mobley_9201263", "CCCOCCO": "mobley_4687447", "CCCCCCCC": "mobley_3167746", "Cc1cccc(c1)O": "mobley_8691603", "C=CCO": "mobley_8118832", "CN(C)CCC=C1c2ccccc2CCc3c1cccc3": "mobley_5282042", "CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br": "mobley_194273", "COS(=O)(=O)OC": "mobley_5760563", "C1CCC(=O)C1": "mobley_3968043", "c1ccc(c(c1)[N+](=O)[O-])O": "mobley_5063386", "c1cc(c(cc1O)Cl)Cl": "mobley_9257453", "CC(C)I": "mobley_210639", "C(Cl)(Cl)(Cl)Cl": "mobley_6359135", "CCCCC/C=C/C=O": "mobley_6081058", "CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]": "mobley_7415647", "C(CO[N+](=O)[O-])O[N+](=O)[O-]": "mobley_52782", "Cn1ccnc1": "mobley_5499659", "Cc1cccc(c1C)Nc2ccccc2C(=O)O": "mobley_4936555", "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl": "mobley_9571888", "c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N": "mobley_8052240", "CCc1ccc(cc1)C": "mobley_9942801", "CC1=CC(=O)[C@@H](CC1)C(C)C": "mobley_7676709", "CN(C)c1ccccc1": "mobley_5326154", "c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl": "mobley_5538249", "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O": "mobley_1396156", "C1CCOC1": "mobley_8882696", "CCOCCOC(=O)C": "mobley_7417968", "C=C(Cl)Cl": "mobley_2493732", "COC(=O)C(F)(F)F": "mobley_9028462", "c1c(c(=O)[nH]c(=O)[nH]1)I": "mobley_2727678"}
\ No newline at end of file
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"mobley_4690963", "CCc1cccc2c1cccc2": "mobley_5263791", "c1ccc(cc1)Cn2ccnc2": "mobley_4613090", "Cc1cccc(c1O)C": "mobley_1755375", "CS(=O)(=O)C": "mobley_1708457", "CCCOC": "mobley_2422586", "c1cc(c(c(c1)Cl)Cl)Cl": "mobley_3980099", "Cc1cc(cc(c1)O)C": "mobley_7009711", "c1ccc2c(c1)cccc2O": "mobley_7039935", "CCOP(=S)(OCC)SCSc1ccc(cc1)Cl": "mobley_1849020", "CC[C@H](C)O": "mobley_1903702", "CCCCC#N": "mobley_4893032", "CCCCCCC=C": "mobley_9197172", "CCCCCC=O": "mobley_1827204", "C1CCOC1": "mobley_8882696", "CC1=CC(=O)[C@@H](CC1)C(C)C": "mobley_7676709", "C1CCC(CC1)N": "mobley_1036761", "c1ccc2c(c1)Oc3ccccc3O2": "mobley_172879", "Cc1ccncc1": "mobley_1520842", "c1ccc2cc(ccc2c1)O": "mobley_3663158", "CC1CCCCC1": "mobley_9100956", "c1cc(ccc1O)Cl": "mobley_7066554", "CCCCCCCBr": "mobley_2517158", "C=C(Cl)Cl": "mobley_2493732", "CC(C)Cc1cnccn1": "mobley_2693089", "C=C(c1ccccc1)c2ccccc2": "mobley_4479135", "[C@@H](C(F)(F)F)(F)Br": "mobley_8685905", "CCCOC(=O)C": "mobley_7573149", "c1ccc2cc(ccc2c1)N": "mobley_3264884", "Cc1ccc(c(c1)C)O": "mobley_4780078", "c1ccc(cc1)CBr": "mobley_1905088", "c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl": "mobley_5538249", "c1ccc(cc1)[N+](=O)[O-]": "mobley_4193752", "c1ccc(c(c1)O)Cl": "mobley_1178614", "CCc1ccccc1O": "mobley_2126135", "CC(C)O": "mobley_7326982", "C1CCCCC1": "mobley_2689721", "CC(C)(C)Br": "mobley_7769613", "c1cnc[nH]1": "mobley_7735340", "C=CCCC=C": "mobley_5690766", "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl": "mobley_8827942", "CCC(C)CC": "mobley_2213823", "CC[C@H](C(C)C)O": "mobley_7610437", "C([N+](=O)[O-])(Cl)(Cl)Cl": "mobley_2481002", "CC(=O)c1cccnc1": "mobley_6353617", "c1c(cc(cc1Cl)Cl)Cl": "mobley_2681549", "CCCCBr": "mobley_2802855", "C[C@H]1CCCO1": "mobley_5056289", "Cc1cc(cnc1)C": "mobley_1363784", "COCCOC": "mobley_4630641", "CCO": "mobley_2310185", "CC(C)I": "mobley_210639", "Cc1cc(cc(c1)C)C": "mobley_1987439", "c1ccc(cc1)N": "mobley_4883284", "CN1CCNCC1": "mobley_2771569", "C(CO[N+](=O)[O-])CO[N+](=O)[O-]": "mobley_2636578", "CCCC#N": "mobley_8221999", "CC(=C)[C@H]1CCC(=CC1)C=O": "mobley_5006685", "CS": "mobley_525934", "Cc1ccc(cc1)O": "mobley_2925352", "c1ccc(cc1)CCl": "mobley_2484519", "CC(Cl)(Cl)Cl": "mobley_3761215", "C(CCl)OCCCl": "mobley_4603202", "c1cc(ccc1N)N(=O)=O": "mobley_6082662", "CCCCO[N+](=O)[O-]": "mobley_902954", "CC(C)CC(C)(C)C": "mobley_1139153", "CC(C)C(C)C(C)C": "mobley_4177472", "CCOCC": "mobley_1144156", "C1CCCC(CC1)O": "mobley_1244778", "c1ccccc1": "mobley_3053621", "Cc1cccs1": "mobley_9705941", "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl": "mobley_5561855", "CCCCC/C=C/C=O": "mobley_6081058", "C1CCNCC1": "mobley_6309289", "C(Cl)(Cl)(Cl)Cl": "mobley_6359135", "c1cc(cnc1)C=O": "mobley_6232400", "CCCCCC": "mobley_6812653", "COC(=O)c1ccc(cc1)[N+](=O)[O-]": "mobley_1328936", "C[C@H](CC(C)C)O": "mobley_5123639", "CCCCC[N+](=O)[O-]": "mobley_1235151", "c1ccc(cc1)C(=O)N": "mobley_1728386", "CC(=O)c1ccncc1": "mobley_6794076", "c1ccc(cc1)Br": "mobley_7599023", "c1cc(c(cc1Cl)Cl)Cl": "mobley_7814642", "CC(C)[N+](=O)[O-]": "mobley_967099", "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]": "mobley_2725215", "CCc1ccccn1": "mobley_6988468", "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O": "mobley_1527293", "Cc1ccccc1C": "mobley_9478823", "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]": "mobley_1922649", "CCCCOC(=O)c1ccc(cc1)O": "mobley_7912193", "Cc1cnccn1": "mobley_8966374", "CC=O": "mobley_1967551", "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N": "mobley_5003962", "CCCCCN": "mobley_7142697", "c1cc[nH]c1": "mobley_2837389", "CC(C)NC(C)C": "mobley_8705848", "CC(C)COC=O": "mobley_7455579", "CCCCCC1CCCC1": "mobley_2328633", "CCCCCCCC=O": "mobley_4694328", "CC(C)OC(C)C": "mobley_1615431", "CC(C)CCOC=O": "mobley_4924862", "C=CCCl": "mobley_7099614", "CN": "mobley_6714389", "CCC(C)(C)C": "mobley_5935995", "COP(=O)(OC)OC": "mobley_6115639", "CN1CCN(CC1)C": "mobley_4059279", "c1cc2cccc3c2c(c1)CC3": "mobley_2261979", "C(F)(F)(F)F": "mobley_676247", "CCSCC": "mobley_4983965", "c1ccc(cc1)C=O": "mobley_3969312", "CNC(=O)Oc1cccc2c1cccc2": "mobley_9007496", "CCNc1nc(nc(n1)SC)NC(C)(C)C": "mobley_6338073", "C=CC=C": "mobley_511661", "c1ccc(cc1)CO": "mobley_5311804", "CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br": "mobley_194273", "c1ccc(cc1)O": "mobley_20524", "C(Cl)(Cl)Cl": "mobley_2996632", "CCc1cccc(c1N(COC)C(=O)CCl)CC": "mobley_8124669", "CCCc1ccc(cc1)O": "mobley_4683624", "CCCOC(=O)CC": "mobley_5890803", "CCc1ccccc1C": "mobley_3040612", "Cc1ccc(c(c1)C)C": "mobley_3183805", "CC(C)C": "mobley_5157661", "CC(=CCC[C@](C)(C=C)OC(=O)C)C": "mobley_6935906", "CI": "mobley_4364398", "CCOC(=O)c1ccc(cc1)O": "mobley_4609460", "CCI": "mobley_1107178", "Cn1ccnc1": "mobley_5499659", "CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl": "mobley_7326706", "C=C": "mobley_6091882", "COC(=O)CC#N": "mobley_9114381", "CC1CCCC1": "mobley_5852491", "Cc1ccc(c(c1)O)C": "mobley_3144334", "CCNCC": "mobley_8426916", "CCC#N": "mobley_4305650", "COC(=O)C(F)(F)F": "mobley_9028462", "Cc1c[nH]cn1": "mobley_5732611", "Cc1ccc(cc1)C(C)C": "mobley_1449384", "CCCCCBr": "mobley_3738859", "CCCCCCC(=O)C": "mobley_9407874", "CC(=O)c1ccc(cc1)OC": "mobley_632905", "C1CCC(CC1)O": "mobley_7010316", "CC(C)COC(=O)C": "mobley_859464", "CCCCCC(=O)N": "mobley_7203421", "CCCNCCC": "mobley_2958326", "CCCCCCCN": "mobley_718988", "CCCCCCCCCCO": "mobley_3151666", "c1ccc(c(c1)C(F)(F)F)C(F)(F)F": "mobley_6358463", "c1(=O)[nH]c(=O)[nH]c(=O)[nH]1": "mobley_6239320", "Cc1ccccn1": "mobley_4287564", "Cn1cccc1": "mobley_3775790", "CBr": "mobley_8983100", "C=CCC=C": "mobley_9246215", "C(=C(Cl)Cl)Cl": "mobley_766666", "CCCCI": "mobley_8772587", "c1cc(c(cc1O)Cl)Cl": "mobley_9257453", "CCc1ccc(cc1)C": "mobley_9942801", "CCCCCl": "mobley_3639400", "CC(=C)C=C": "mobley_8765203", "C=O": "mobley_2146331", "c1ccc2ccccc2c1": "mobley_282648", "CCCCC(=O)OCC": "mobley_6619554", "CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]": "mobley_2501588", "CCOC(C)OCC": "mobley_3686115", "c1ccc2cc3ccccc3cc2c1": "mobley_637522", "c1ccc(cc1)c2cc(ccc2Cl)Cl": "mobley_6359156", "c1ccc2c(c1)Oc3ccc(cc3O2)Cl": "mobley_5371840", "CCCSCCC": "mobley_5052949", "C(Br)(Br)Br": "mobley_7578802", "CCOP(=S)(OCC)SCSCC": "mobley_9460824", "CC(=O)N": "mobley_8048190", "CCCCCCCCCC": "mobley_2197088", "CCCBr": "mobley_7708038", "CCC=O": "mobley_6632459", "CC(=O)N1CCCC1": "mobley_2725802", "Cc1ccc(nc1)C": "mobley_9507933", "CCCOC(=O)c1ccc(cc1)O": "mobley_6201330", "CCCCO": "mobley_1019269", "c1ccc-2c(c1)Cc3c2cccc3": "mobley_9565165", "C=Cc1ccccc1": "mobley_2859600", "C=CCO": "mobley_8118832", "c1ccsc1": "mobley_2972906", "C(CO[N+](=O)[O-])O": "mobley_6727159", "CC(=CCC/C(=C\\CO)/C)C": "mobley_9897248", "COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC": "mobley_6334915", "CC[N+](=O)[O-]": "mobley_8320545", "CCCC(=C)C": "mobley_1899443", "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]": "mobley_5076071", "CCOCCOC(=O)C": "mobley_7417968", "C(C(Cl)(Cl)Cl)(Cl)Cl": "mobley_2492140", "Cc1cccc(c1)[N+](=O)[O-]": "mobley_7298388", "CCCCCCl": "mobley_2178600", "c1cc(cc(c1)O)C=O": "mobley_7688753", "Cc1cccc(c1)C": "mobley_1424265", "COC": "mobley_7015518", "CCCCCOC(=O)C": "mobley_8514745", "C(C(F)(F)F)Cl": "mobley_8191186", "CCCC(=O)CCC": "mobley_2390199", "CC(C)OC(=O)C": "mobley_6981465", "CCCCC": "mobley_5449201", "Cc1cccnc1C": "mobley_8746821", "c1cc(ccc1C=O)O": "mobley_7988076", "c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl": "mobley_1469079", "c1cc(cnc1)Cl": "mobley_2789243", "Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C": "mobley_3201701", "COc1cc(c(c(c1O)OC)Cl)C=O": "mobley_3265457", "CCC(=O)CC": "mobley_1875719", "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O": "mobley_1396156", "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]": "mobley_9281946", "COc1ccccc1": "mobley_7295828", "c1ccc(cc1)I": "mobley_3398536", "CCCCCCO": "mobley_3546460", "CCCC(C)C": "mobley_7106722", "c1ccc(cc1)C#N": "mobley_2451097", "CC(=O)Oc1ccccc1C(=O)O": "mobley_2913224", "c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl": "mobley_8208692", "CC(C)CC(C)C": "mobley_8436428", "C[C@@H](CCl)Cl": "mobley_4699732", "C1CNCCN1": "mobley_951560", "CO": "mobley_1636752", "CCCCN": "mobley_9733743", "c1cc(ccc1C#N)O": "mobley_2123854", "CCCCCc1ccccc1": "mobley_3525176", "c1cc(cc(c1)Cl)N": "mobley_6257907", "CCc1cccc(c1)O": "mobley_2354112", "c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2": "mobley_5510474", "CCCOC=O": "mobley_8754702", "CCCCCC=C": "mobley_4762983", "CC(C)C(=O)C": "mobley_8739734", "CC(F)F": "mobley_3370989", "C(C(Cl)Cl)Cl": "mobley_1328465", "CC(C)C=C": "mobley_2143011", "Cc1ccccc1[N+](=O)[O-]": "mobley_5747188", "CCCCl": "mobley_1977493", "CC(C)OC=O": "mobley_6854178", "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl": "mobley_8823527", "CS(=O)C": "mobley_8578590", "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O": "mobley_2518989", "c1ccc(cc1)Oc2ccccc2": "mobley_6102880", "c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl": "mobley_667278", "CCC(CC)O": "mobley_7227357", "c1cc(cnc1)C#N": "mobley_8764620", "CC[C@@H](C)CO": "mobley_7983227", "CC(C)(C)OC": "mobley_9794857", "CC(=CCC/C(=C/CO)/C)C": "mobley_819018", "C(=C(Cl)Cl)(Cl)Cl": "mobley_5952846", "CC=C": "mobley_303222", "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C": "mobley_8337722", "CSC": "mobley_9073553", "CCCCCO": "mobley_5759258", "CC(C)C=O": "mobley_5627459", "c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O": "mobley_6055410", "Cc1ccc(c(c1)OC)O": "mobley_5917842", "CCCCCCOC(=O)C": "mobley_2607611", "C1CC1": "mobley_2784376", "CCC[C@H](C)CC": "mobley_9883303", "Cc1ccccc1C=O": "mobley_8883511", "CC(=O)C(C)(C)C": "mobley_5346580", "CNC": "mobley_5692472", "CCBr": "mobley_994483", "CC(C)(C)c1ccccc1": "mobley_7893124", "CCNc1nc(nc(n1)SC)NC(C)C": "mobley_3047364", "C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O": "mobley_2078467", "CCCCC(C)C": "mobley_4043987", "Cc1cccc(c1C)O": "mobley_1571523", "C(CCl)CCl": "mobley_9624458", "c1cnccc1C#N": "mobley_5026370", "C[C@H](C(F)(F)F)O": "mobley_9979854", "C(C(Cl)Cl)(Cl)Cl": "mobley_6190089", "CC": "mobley_2008055", "CCOP(=O)(OCC)OCC": "mobley_1323538", "CCCCNCCCC": "mobley_7860938", "CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]": "mobley_7415647", "C=CCl": "mobley_6474572", "CC(=O)OCCOC(=O)C": "mobley_352111", "CCc1cnccn1": "mobley_5220185", "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C": "mobley_5393242", "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]": "mobley_7176248", "CCCCCCI": "mobley_6250025", "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl": "mobley_1417007", "CSSC": "mobley_7690440", "CCOC(=O)c1ccccc1": "mobley_397645", "CSc1ccccc1": "mobley_1189457", "c1cc(ccc1N)Cl": "mobley_8723116", "C[C@H]1CC[C@@H](O1)C": "mobley_8785107", "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl": "mobley_9571888", "CCCCc1ccccc1": "mobley_8809190", "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": "mobley_8117218", "c1c(c(cc(c1Cl)Cl)Cl)Cl": "mobley_6804509", "CCc1ccccc1": "mobley_8127829", "CCCCC(=O)OC": "mobley_2341732", "CC[C@H](C)O[N+](=O)[O-]": "mobley_7869158", "c1ccc(cc1)S": "mobley_5520946", "c1cc(ccc1Br)Br": "mobley_7150646", "COC(C(Cl)Cl)(F)F": "mobley_5347550", "c1ccnc(c1)Cl": "mobley_4291494", "c1ccc2c(c1)cccn2": "mobley_5857", "CF": "mobley_9029594", "C[C@@H](C(F)(F)F)O": "mobley_628086", "CCC(=O)OCC": "mobley_7943327", "c1ccc(c(c1)N)[N+](=O)[O-]": "mobley_5948990", "C1(C(C(C1(F)F)(F)F)(F)F)(F)F": "mobley_1723043", "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl": "mobley_4845722", "CCCCCCC#C": "mobley_8522124", "CC(C)Cc1ccccc1": "mobley_4252724", "c1cc(ccc1Cl)Cl": "mobley_4553008", "Cc1cccc2c1cccc2": "mobley_9414831", "CC(=O)OC": "mobley_3982371", "C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]": "mobley_9741965", "CCCCOC[C@H](C)O": "mobley_7913234", "CNc1ccccc1": "mobley_7774695", "CC(C)Br": "mobley_9434451", "Cc1ccc(cc1C)O": "mobley_6743808", "C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O": "mobley_2269032", "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]": "mobley_7829570", "C1CC[S+2](C1)([O-])[O-]": "mobley_3323117", "Cc1cccnc1": "mobley_5977084", "CCC/C=C/C=O": "mobley_2792521", "CN(C)C=O": "mobley_8011706", "c1ccc(cc1)Cl": "mobley_7608462", "COC(=O)CCl": "mobley_6929123", "c1cc(cc(c1)O)C#N": "mobley_2661134", "CCCCCCCCC(=O)C": "mobley_9617923"}
\ No newline at end of file
diff --git a/smiles_to_cid.pickle b/smiles_to_cid.pickle
index 87e4a04a..709f3465 100644
Binary files a/smiles_to_cid.pickle and b/smiles_to_cid.pickle differ