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woongworks
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freesolv-ml-ready-preview

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Tabular Regression
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Tags:
chemistry
cheminformatics
hydration-free-energy
freesolv
rdkit
molecular-property-prediction
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compound_id
stringlengths
12
14
smiles
stringlengths
1
63
name
stringlengths
6
73
dG_exp
float64
-15.83
3.16
dG_exp_unc
float64
0.1
1.93
dG_calc_gaff
float64
-17.24
3.33
dG_calc_unc
float64
0.01
0.06
exp_ref
stringclasses
16 values
calc_ref
stringclasses
1 value
notes
stringclasses
22 values
parse_ok
bool
1 class
canonical_smiles
stringlengths
1
61
inchikey
stringlengths
27
27
scaffold
stringclasses
25 values
dup_inchikey
bool
1 class
split_scaffold
stringclasses
3 values
split_random
stringclasses
3 values
mobley_1017962
CCCCCC(=O)OC
methyl hexanoate
-2.49
0.6
-3.3
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCC(=O)OC
NUKZAGXMHTUAFE-UHFFFAOYSA-N
null
false
train
train
mobley_1046331
c1ccc(cc1)OC=O
phenyl formate
-3.82
0.6
-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J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384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.
true
O=COc1ccccc1
GEOWCLRLLWTHDN-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_1144156
CCOCC
ethoxyethane
-1.59
0.6
-0.62
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCOCC
RTZKZFJDLAIYFH-UHFFFAOYSA-N
null
false
train
train
mobley_1199854
CCCI
1-iodopropane
-0.53
0.6
-0.44
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCI
PVWOIHVRPOBWPI-UHFFFAOYSA-N
null
false
train
train
mobley_1261349
CC(C)(C)C
neopentane
2.51
0.6
2.51
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)(C)C
CRSOQBOWXPBRES-UHFFFAOYSA-N
null
false
train
train
mobley_1328936
COC(=O)c1ccc(cc1)[N+](=O)[O-]
methyl 4-nitrobenzoate
-6.88
0.6
-6.59
0.03
10.1139/v92-210
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COC(=O)c1ccc([N+](=O)[O-])cc1
YOJAHJGBFDPSDI-UHFFFAOYSA-N
c1ccccc1
false
train
train
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.
true
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1SC(Cl)(Cl)Cl
LDVVMCZRFWMZSG-PHDIDXHHSA-N
O=C1NC(=O)C2CC=CCC12
false
test
train
mobley_1502181
CCCCCCCC(=O)C
nonan-2-one
-2.49
0.6
-2.56
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCC(C)=O
VKCYHJWLYTUGCC-UHFFFAOYSA-N
null
false
train
train
mobley_1571523
Cc1cccc(c1C)O
2,3-dimethylphenol
-6.16
0.6
-5.15
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cccc(O)c1C
QWBBPBRQALCEIZ-UHFFFAOYSA-N
c1ccccc1
false
train
test
mobley_1659169
C1COCCN1
morpholine
-7.17
0.6
-6.12
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C1COCCN1
YNAVUWVOSKDBBP-UHFFFAOYSA-N
C1COCCN1
false
train
train
mobley_1717215
COC=O
methyl formate
-2.78
0.6
-4.03
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COC=O
TZIHFWKZFHZASV-UHFFFAOYSA-N
null
false
train
test
mobley_172879
c1ccc2c(c1)Oc3ccccc3O2
dibenzo-p-dioxin
-3.15
0.1
-4.9
0.02
10.1007/s10822-012-9568-8
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
c1ccc2c(c1)Oc1ccccc1O2
NFBOHOGPQUYFRF-UHFFFAOYSA-N
c1ccc2c(c1)Oc1ccccc1O2
false
train
train
mobley_1760914
Cc1ccccc1Cl
1-chloro-2-methyl-benzene
-1.14
0.6
-0.47
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1ccccc1Cl
IBSQPLPBRSHTTG-UHFFFAOYSA-N
c1ccccc1
false
train
test
mobley_1800170
CCS
ethanethiol
-1.14
0.6
-0.4
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCS
DNJIEGIFACGWOD-UHFFFAOYSA-N
null
false
train
train
mobley_1838110
C(C(F)(Cl)Cl)(F)(F)Cl
1,1,2-trichloro-1,2,2-trifluoro-ethane
1.77
0.6
1.69
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
FC(F)(Cl)C(F)(Cl)Cl
AJDIZQLSFPQPEY-UHFFFAOYSA-N
null
false
train
train
mobley_186894
CCCS
propanethiol
-1.1
0.2
-0.18
0.02
10.1039/P29900000291
10.1021/acs.jced.7b00104
Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.
true
CCCS
SUVIGLJNEAMWEG-UHFFFAOYSA-N
null
false
train
train
mobley_1893815
C(C(Cl)(Cl)Cl)Cl
1,1,1,2-tetrachloroethane
-1.43
0.1
-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.
true
ClCC(Cl)(Cl)Cl
QVLAWKAXOMEXPM-UHFFFAOYSA-N
null
false
train
test
mobley_1903702
CC[C@H](C)O
butan-2-ol
-4.62
0.6
-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.
true
CC[C@H](C)O
BTANRVKWQNVYAZ-BYPYZUCNSA-N
null
false
train
valid
mobley_1929982
S
hydrogen sulfide
-0.7
0.6
-1.14
0.01
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
S
RWSOTUBLDIXVET-UHFFFAOYSA-N
null
false
train
train
mobley_1967551
CC=O
acetaldehyde
-3.5
0.6
-3.37
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC=O
IKHGUXGNUITLKF-UHFFFAOYSA-N
null
false
train
train
mobley_1987439
Cc1cc(cc(c1)C)C
mesitylene
-0.9
0.6
-0.55
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cc(C)cc(C)c1
AUHZEENZYGFFBQ-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2043882
CC(=O)C1CCCCC1
1-cyclohexylethanone
-3.9
0.6
-4
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(=O)C1CCCCC1
RIFKADJTWUGDOV-UHFFFAOYSA-N
C1CCCCC1
false
valid
train
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.
true
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
DKYWVDODHFEZIM-NSHDSACASA-N
O=C(c1ccccc1)c1ccccc1
false
valid
train
mobley_2143011
CC(C)C=C
3-methylbut-1-ene
1.83
0.6
2.45
0.02
10.1021/jp0264477
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C=CC(C)C
YHQXBTXEYZIYOV-UHFFFAOYSA-N
null
false
train
train
mobley_2197088
CCCCCCCCCC
decane
3.16
0.6
3.33
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCCCC
DIOQZVSQGTUSAI-UHFFFAOYSA-N
null
false
train
train
mobley_2269032
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O
naproxen
-10.21
0.18
-12.2
0.05
10.1007/s10822-010-9350-8
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
CMWTZPSULFXXJA-VIFPVBQESA-N
c1ccc2ccccc2c1
false
test
train
mobley_2310185
CCO
ethanol
-5
0.6
-3.39
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCO
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
null
false
train
test
mobley_2354112
CCc1cccc(c1)O
3-ethylphenol
-6.25
0.6
-5.27
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCc1cccc(O)c1
HMNKTRSOROOSPP-UHFFFAOYSA-N
c1ccccc1
false
train
valid
mobley_2402487
CCOC(=O)CC(=O)OCC
diethyl propanedioate
-6
0.6
-6.72
0.03
10.1139/v91-2
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCOC(=O)CC(=O)OCC
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
null
false
train
valid
mobley_2457863
COc1cccc(c1)O
3-methoxyphenol
-7.66
0.6
-6.97
0.04
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COc1cccc(O)c1
ASHGTJPOSUFTGB-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2489709
c1ccc(c(c1)Cl)Cl
1,2-dichlorobenzene
-1.36
0.6
-0.55
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Clc1ccccc1Cl
RFFLAFLAYFXFSW-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2517158
CCCCCCCBr
1-bromoheptane
0.34
0.6
1.22
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCBr
LSXKDWGTSHCFPP-UHFFFAOYSA-N
null
false
train
train
mobley_2607611
CCCCCCOC(=O)C
hexyl acetate
-2.26
0.6
-2.22
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCOC(C)=O
AOGQPLXWSUTHQB-UHFFFAOYSA-N
null
false
train
train
mobley_2659552
Cc1ccc(cc1)C(=O)N(C)C
N,N-4-trimethylbenzamide
-9.76
0.2
-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.
true
Cc1ccc(C(=O)N(C)C)cc1
ULKWBVNMJZUEBD-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2693089
CC(C)Cc1cnccn1
2-isobutylpyrazine
-5.04
0.6
-5.5
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)Cc1cnccn1
YAIMUUJMEBJXAA-UHFFFAOYSA-N
c1cnccn1
false
test
train
mobley_2763835
CCOc1ccccc1
ethoxybenzene
-2.22
0.6
-2.25
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCOc1ccccc1
DLRJIFUOBPOJNS-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2789243
c1cc(cnc1)Cl
3-chloropyridine
-4.01
0.6
-2.77
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Clc1cccnc1
PWRBCZZQRRPXAB-UHFFFAOYSA-N
c1ccncc1
false
valid
train
mobley_2837389
c1cc[nH]c1
pyrrole
-4.78
0.6
-4.01
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
c1cc[nH]c1
KAESVJOAVNADME-UHFFFAOYSA-N
c1cc[nH]c1
false
valid
train
mobley_2859600
C=Cc1ccccc1
styrene
-1.24
0.6
-1.08
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C=Cc1ccccc1
PPBRXRYQALVLMV-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_2925352
Cc1ccc(cc1)O
p-cresol
-6.13
0.6
-5.58
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1ccc(O)cc1
IWDCLRJOBJJRNH-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_296847
c1ccncc1
pyridine
-4.69
0.6
-3.51
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
c1ccncc1
JUJWROOIHBZHMG-UHFFFAOYSA-N
c1ccncc1
false
valid
train
mobley_2996632
C(Cl)(Cl)Cl
chloroform
-1.08
0.6
0.28
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
ClC(Cl)Cl
HEDRZPFGACZZDS-UHFFFAOYSA-N
null
false
train
train
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.
true
CCNc1nc(NC(C)C)nc(SC)n1
RQVYBGPQFYCBGX-UHFFFAOYSA-N
c1ncncn1
false
train
train
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.
true
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl
NBQCNZYJJMBDKY-UHFFFAOYSA-N
O=c1cc[nH]c(=O)[nH]1
false
test
train
mobley_3167746
CCCCCCCC
octane
2.88
0.6
3.09
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCC
TVMXDCGIABBOFY-UHFFFAOYSA-N
null
false
train
train
mobley_3210206
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
1,2-dinitroxypropane
-4.95
0.1
-5.65
0.04
10.1021/jp806724u
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
PSXCGTLGGVDWFU-VKHMYHEASA-N
null
false
train
train
mobley_3264884
c1ccc2cc(ccc2c1)N
naphthalen-2-amine
-7.47
0.6
-8
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Nc1ccc2ccccc2c1
JBIJLHTVPXGSAM-UHFFFAOYSA-N
c1ccc2ccccc2c1
false
test
valid
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
0.1
-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.
true
Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(Cl)c1Cl
XUAWBXBYHDRROL-UHFFFAOYSA-N
c1ccc(-c2ccccc2)cc1
false
test
train
mobley_3325209
COC(c1ccccc1)(OC)OC
trimethoxymethylbenzene
-4.04
0.6
-5.56
0.04
10.1139/v80-201
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COC(OC)(OC)c1ccccc1
IECKAVQTURBPON-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_3395921
C1CCOCC1
tetrahydropyran
-3.12
0.6
-1.81
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C1CCOCC1
DHXVGJBLRPWPCS-UHFFFAOYSA-N
C1CCOCC1
false
train
train
mobley_3452749
Cc1cccc(c1C)C
1,2,3-trimethylbenzene
-1.21
0.6
-0.88
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cccc(C)c1C
FYGHSUNMUKGBRK-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_3525176
CCCCCc1ccccc1
pentylbenzene
-0.23
0.6
-0.09
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCc1ccccc1
PWATWSYOIIXYMA-UHFFFAOYSA-N
c1ccccc1
false
train
valid
mobley_36119
CCCCCCCCO
octan-1-ol
-4.09
0.6
-2.69
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCCO
KBPLFHHGFOOTCA-UHFFFAOYSA-N
null
false
train
train
mobley_3686115
CCOC(C)OCC
1,1-diethoxyethane
-3.28
0.2
-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.
true
CCOC(C)OCC
DHKHKXVYLBGOIT-UHFFFAOYSA-N
null
false
train
valid
mobley_3727287
C1=CC(=O)C=CC1=O
quinone
-6.5
0.2
-6.96
0.03
10.1039/P29900000291
10.1021/acs.jced.7b00104
Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.
true
O=C1C=CC(=O)C=C1
AZQWKYJCGOJGHM-UHFFFAOYSA-N
O=C1C=CC(=O)C=C1
false
valid
train
mobley_3775790
Cn1cccc1
1-methylpyrrole
-2.89
0.6
-2.37
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cn1cccc1
OXHNLMTVIGZXSG-UHFFFAOYSA-N
c1cc[nH]c1
false
valid
train
mobley_3867265
CC(=O)C
acetone
-3.8
0.6
-3.51
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)=O
CSCPPACGZOOCGX-UHFFFAOYSA-N
null
false
train
test
mobley_397645
CCOC(=O)c1ccccc1
ethyl benzoate
-3.64
0.6
-4.6
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCOC(=O)c1ccccc1
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
c1ccccc1
false
train
test
mobley_4013838
CC(C)C(=O)C(C)C
2,4-dimethylpentan-3-one
-2.74
0.6
-2.63
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)C(=O)C(C)C
HXVNBWAKAOHACI-UHFFFAOYSA-N
null
false
train
train
mobley_4043987
CCCCC(C)C
2-methylhexane
2.93
0.6
2.89
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCC(C)C
GXDHCNNESPLIKD-UHFFFAOYSA-N
null
false
train
train
mobley_4188615
CN(C)C(=O)c1ccccc1
N,N-dimethylbenzamide
-9.29
0.6
-8.11
0.03
10.1139/v92-210
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CN(C)C(=O)c1ccccc1
IMNDHOCGZLYMRO-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_4252724
CC(C)Cc1ccccc1
isobutylbenzene
0.16
0.6
-0.26
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)Cc1ccccc1
KXUHSQYYJYAXGZ-UHFFFAOYSA-N
c1ccccc1
false
train
train
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.
true
O=c1cc(Cl)[nH]c(=O)[nH]1
PKUFNWPSFCOSLU-UHFFFAOYSA-N
O=c1cc[nH]c(=O)[nH]1
false
test
train
mobley_4395315
Cc1cc(ccc1Cl)O
4-chloro-3-methyl-phenol
-6.79
0.6
-5.14
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cc(O)ccc1Cl
CFKMVGJGLGKFKI-UHFFFAOYSA-N
c1ccccc1
false
train
valid
mobley_4479135
C=C(c1ccccc1)c2ccccc2
1,1-diphenylethene
-2.78
0.1
-2.47
0.04
SAMPL4_Guthrie
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
C=C(c1ccccc1)c1ccccc1
ZMYIIHDQURVDRB-UHFFFAOYSA-N
C=C(c1ccccc1)c1ccccc1
false
valid
train
mobley_4561957
CC(C)C(C)C
2,3-dimethylbutane
2.34
0.6
2.47
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CC(C)C(C)C
ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
null
false
train
valid
mobley_4609460
CCOC(=O)c1ccc(cc1)O
ethyl paraben
-9.2
0.3
-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.
true
CCOC(=O)c1ccc(O)cc1
NUVBSKCKDOMJSU-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_4639255
C(CO)O
ethylene glycol
-9.3
0.6
-7.27
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
OCCO
LYCAIKOWRPUZTN-UHFFFAOYSA-N
null
false
train
train
mobley_4690963
CCOCCOCC
1,2-diethoxyethane
-3.54
0.6
-3.42
0.04
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCOCCOCC
LZDKZFUFMNSQCJ-UHFFFAOYSA-N
null
false
train
train
mobley_4759887
CCCCCCCI
1-iodoheptane
0.27
0.6
0.23
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCCI
LMHCYRULPLGEEZ-UHFFFAOYSA-N
null
false
train
train
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.
true
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
CKAPSXZOOQJIBF-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_4884177
CCc1cccnc1
3-ethylpyridine
-4.59
0.6
-2.96
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCc1cccnc1
MFEIKQPHQINPRI-UHFFFAOYSA-N
c1ccncc1
false
valid
test
mobley_4936555
Cc1cccc(c1C)Nc2ccccc2C(=O)O
2-(2,3-dimethylphenyl)aminobenzoic acid
-6.78
0.1
-7.67
0.04
SAMPL4_Guthrie
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cccc(Nc2ccccc2C(=O)O)c1C
HYYBABOKPJLUIN-UHFFFAOYSA-N
c1ccc(Nc2ccccc2)cc1
false
train
train
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.
true
C=C(C)[C@@H]1CC=C(C=O)CC1
RUMOYJJNUMEFDD-SNVBAGLBSA-N
C1=CCCCC1
false
test
valid
mobley_5063386
c1ccc(c(c1)[N+](=O)[O-])O
2-nitrophenol
-4.58
0.6
-5.67
0.06
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
O=[N+]([O-])c1ccccc1O
IQUPABOKLQSFBK-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_5110043
Cc1ccc2cc(ccc2c1)C
2,6-dimethylnaphthalene
-2.63
0.6
-2.85
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1ccc2cc(C)ccc2c1
YGYNBBAUIYTWBF-UHFFFAOYSA-N
c1ccc2ccccc2c1
false
test
train
mobley_5200358
CC(C)(/C=N\OC(=O)NC)SC
aldicarb
-9.84
0.1
-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.
true
CNC(=O)O/N=C\C(C)(C)SC
QGLZXHRNAYXIBU-UITAMQMPSA-N
null
false
train
train
mobley_52782
C(CO[N+](=O)[O-])O[N+](=O)[O-]
1,2-dinitroxyethane
-5.73
0.1
-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.
true
O=[N+]([O-])OCCO[N+](=O)[O-]
UQXKXGWGFRWILX-UHFFFAOYSA-N
null
false
train
train
mobley_5326154
CN(C)c1ccccc1
N,N-dimethylaniline
-3.45
0.6
-4.43
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CN(C)c1ccccc1
JLTDJTHDQAWBAV-UHFFFAOYSA-N
c1ccccc1
false
train
valid
mobley_5390332
CCCC(=O)OC
methyl butanoate
-2.83
0.6
-3.55
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCC(=O)OC
UUIQMZJEGPQKFD-UHFFFAOYSA-N
null
false
train
train
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
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.
true
Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
ONXPZLFXDMAPRO-UHFFFAOYSA-N
c1ccc(-c2ccccc2)cc1
false
test
train
mobley_5494918
C(=C(F)F)(C(F)(F)F)F
1,1,2,3,3,3-hexafluoroprop-1-ene
2.93
0.6
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.
true
FC(F)=C(F)C(F)(F)F
HCDGVLDPFQMKDK-UHFFFAOYSA-N
null
false
train
train
mobley_5520946
c1ccc(cc1)S
benzenethiol
-2.55
0.6
-1.5
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Sc1ccccc1
RMVRSNDYEFQCLF-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_5600967
CN(C)C(=O)c1ccc(cc1)OC
4-methoxy-N,N-dimethyl-benzamide
-11.01
0.6
-9.62
0.04
10.1139/v92-210
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
COc1ccc(C(=O)N(C)C)cc1
OCGXPFSUJVHRHA-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_5665561
Cc1cc(c2ccccc2c1)C
1,3-dimethylnaphthalene
-2.47
0.6
-3
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1cc(C)c2ccccc2c1
QHJMFSMPSZREIF-UHFFFAOYSA-N
c1ccc2ccccc2c1
false
test
train
mobley_5747188
Cc1ccccc1[N+](=O)[O-]
1-methyl-2-nitro-benzene
-3.58
0.6
-3.13
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1ccccc1[N+](=O)[O-]
PLAZTCDQAHEYBI-UHFFFAOYSA-N
c1ccccc1
false
train
test
mobley_5816127
COCCO
2-methoxyethanol
-6.62
0.4
-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.
true
COCCO
XNWFRZJHXBZDAG-UHFFFAOYSA-N
null
false
train
train
mobley_588781
CCCCCCc1ccccc1
hexylbenzene
-0.04
0.6
-0.1
0.04
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCc1ccccc1
LTEQMZWBSYACLV-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_5948990
c1ccc(c(c1)N)[N+](=O)[O-]
2-nitroaniline
-7.37
0.6
-7.66
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Nc1ccccc1[N+](=O)[O-]
DPJCXCZTLWNFOH-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_6006813
CCCC[N+](=O)[O-]
1-nitrobutane
-3.09
0.6
-1.45
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCC[N+](=O)[O-]
NALZTFARIYUCBY-UHFFFAOYSA-N
null
false
train
valid
mobley_6082662
c1cc(ccc1N)N(=O)=O
4-nitroaniline
-9.82
0.1
-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.
true
Nc1ccc([N+](=O)[O-])cc1
TYMLOMAKGOJONV-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_6175884
Cc1ccc(cc1)C=O
4-methylbenzaldehyde
-4.27
0.6
-5.01
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
Cc1ccc(C=O)cc1
FXLOVSHXALFLKQ-UHFFFAOYSA-N
c1ccccc1
false
train
train
mobley_6232400
c1cc(cnc1)C=O
pyridine-3-carbaldehyde
-7.1
0.6
-7.42
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
O=Cc1cccnc1
QJZUKDFHGGYHMC-UHFFFAOYSA-N
c1ccncc1
false
valid
valid
mobley_6250025
CCCCCCI
1-iodohexane
0.08
0.6
0.04
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCCCCI
ANOOTOPTCJRUPK-UHFFFAOYSA-N
null
false
train
train
mobley_628086
C[C@@H](C(F)(F)F)O
1,1,1-trifluoropropan-2-ol
-4.16
0.6
-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.
true
C[C@H](O)C(F)(F)F
GILIYJDBJZWGBG-REOHCLBHSA-N
null
false
train
train
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.
true
COP(=O)(OC)[C@@H](O)C(Cl)(Cl)Cl
NFACJZMKEDPNKN-GSVOUGTGSA-N
null
false
train
train
mobley_6359135
C(Cl)(Cl)(Cl)Cl
carbon tetrachloride
0.08
0.6
1.19
0.02
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
ClC(Cl)(Cl)Cl
VZGDMQKNWNREIO-UHFFFAOYSA-N
null
false
train
train
mobley_6416775
CCCC1CCCC1
propylcyclopentane
2.13
0.6
2.1
0.03
10.1021/ct050097l
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CCCC1CCCC1
KDIAMAVWIJYWHN-UHFFFAOYSA-N
C1CCCC1
false
test
train
mobley_6497672
C/C=C/C=O
but-2-enal
-4.22
0.6
-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.
true
C/C=C/C=O
MLUCVPSAIODCQM-NSCUHMNNSA-N
null
false
train
train
mobley_6620221
CC1(Cc2cccc(c2O1)OC(=O)NC)C
carbofuran
-9.61
0.3
-11.13
0.04
10.1021/jp806724u
10.1021/acs.jced.7b00104
Experimental uncertainty not presently available, so assigned a default value.
true
CNC(=O)Oc1cccc2c1OC(C)(C)C2
DUEPRVBVGDRKAG-UHFFFAOYSA-N
c1ccc2c(c1)CCO2
false
train
train
End of preview. Expand in Data Studio

FreeSolv ML-Ready — 150-row preview

Full pack: all rows, ready-made features, baseline results and a rebuild script are on Gumroad.

150 evenly spaced rows of the full 642-row ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking.

Hydration free energies (kcal/mol) for 642 small molecules from FreeSolv v0.52, cleaned for machine learning: experimental and GAFF-calculated values, canonical SMILES, InChIKey, Murcko scaffold, random and scaffold splits (80/10/10, seed 42).

Columns

compound_id, smiles, name, dG_exp, dG_exp_unc, dG_calc_gaff, dG_calc_unc, exp_ref, calc_ref, notes, parse_ok, canonical_smiles, inchikey, scaffold, dup_inchikey, split_scaffold, split_random

Full pack

In the full pack, a random forest on Morgan fingerprints scores RMSE 1.82 kcal/mol on a random split but 4.95 on the scaffold split, where the physics-based GAFF values score 1.97 on the same 65 test molecules.

The full pack adds the complete table, ready features, baseline results and a rebuild script: https://yoonge.gumroad.com/l/freesolv-ml-ready?utm_source=huggingface&utm_medium=dataset_card&utm_campaign=freesolv

Other free previews (same format)

Code and docs: https://github.com/ByungwoongYoo/ml-ready-chem-datasets

Source and license

  • Source: Mobley & Guthrie, J. Comput. Aided Mol. Des. 28, 711-720 (2014), doi:10.1007/s10822-014-9747-x; data https://github.com/MobleyLab/FreeSolv (v0.52), CC BY 4.0.
  • This derived preview: CC BY 4.0. No values were altered; changes are parsing, canonical SMILES, identifiers, scaffolds and split labels.
  • Please cite the original source if you use the data.
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