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Datasets:
levakrasnov
/
BigSolDBv2.1

Tasks:
Tabular Regression
Modalities:
Tabular
Text
Formats:
csv
Languages:
English
Size:
100K - 1M
Tags:
cheminformatics
chemistry
QSAR
solubility
Libraries:
Datasets
pandas
Polars
License:
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SMILES_Solute
stringlengths
5
243
Temperature_K
float64
243
426
Solvent
stringclasses
218 values
SMILES_Solvent
stringclasses
214 values
Solubility(mole_fraction)
float64
0
0.95
Solubility(mol/L)
float64
0
310
βŒ€
LogS(mol/L)
float64
-9.13
2.49
βŒ€
Compound_Name
stringlengths
4
172
CAS
stringlengths
7
12
βŒ€
PubChem_CID
float64
19
173M
βŒ€
FDA_Approved
stringclasses
2 values
Source
stringlengths
17
34
CCCCCCCCCCCCCCCCCCCC(=O)OCCO
311.25
ethanol
CCO
0.0006
0.010083
-1.996419
Ethylene glycol monoeicosate
26158-80-5
538,813
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCC(=O)OCCO
314.65
ethanol
CCO
0.0012
0.0201
-1.696799
Ethylene glycol monoeicosate
26158-80-5
538,813
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCC(=O)OCCO
319.15
ethanol
CCO
0.002
0.033356
-1.476824
Ethylene glycol monoeicosate
26158-80-5
538,813
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCC(=O)OCCO
322.15
ethanol
CCO
0.005
0.083356
-1.079064
Ethylene glycol monoeicosate
26158-80-5
538,813
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCC(=O)OCCO
324.15
ethanol
CCO
0.0139
0.233286
-0.632111
Ethylene glycol monoeicosate
26158-80-5
538,813
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
296.35
ethanol
CCO
0.0001
0.001708
-2.76754
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
302.05
ethanol
CCO
0.0002
0.003394
-2.469225
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
305.35
ethanol
CCO
0.0003
0.005073
-2.294695
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
311.65
ethanol
CCO
0.0007
0.011759
-1.929625
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
313.05
ethanol
CCO
0.0009
0.015098
-1.821081
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCO
322.45
ethanol
CCO
0.0131
0.220109
-0.657361
Ethylene glycol monobehenate
109376-47-8
18,769,590
No
10.1007/bf00649573
O=[N+]([O-])c1cccc2ccccc12
298.15
ethanol
CCO
0.02773
0.486252
-0.313138
1-nitronaphthalene
86-57-7
6,849
No
10.1007/s10953-005-7691-2
CC(=O)Nc1ccc(O)cc1
293.15
ethanol
CCO
0.05045
0.910572
-0.040686
Paracetamol
103-90-2
1,983
Yes
10.1007/s10953-005-9007-8
CC(=O)Nc1ccc(O)cc1
298.15
ethanol
CCO
0.0546
0.984636
-0.006724
Paracetamol
103-90-2
1,983
Yes
10.1007/s10953-005-9007-8
CC(=O)Nc1ccc(O)cc1
303.15
ethanol
CCO
0.062
1.120406
0.049375
Paracetamol
103-90-2
1,983
Yes
10.1007/s10953-005-9007-8
CC(=O)Nc1ccc(O)cc1
308.15
ethanol
CCO
0.067
1.210236
0.08287
Paracetamol
103-90-2
1,983
Yes
10.1007/s10953-005-9007-8
CC(=O)Nc1ccc(O)cc1
313.15
ethanol
CCO
0.0705
1.271282
0.104242
Paracetamol
103-90-2
1,983
Yes
10.1007/s10953-005-9007-8
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1
293.15
ethanol
CCO
0.013495
0.23444
-0.629969
1,3,3-trinitroazetidine
97645-24-4
9,794,126
No
10.1007/s10953-011-9673-7
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1
298.15
ethanol
CCO
0.015396
0.266585
-0.574164
1,3,3-trinitroazetidine
97645-24-4
9,794,126
No
10.1007/s10953-011-9673-7
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1
303.15
ethanol
CCO
0.016865
0.290772
-0.536448
1,3,3-trinitroazetidine
97645-24-4
9,794,126
No
10.1007/s10953-011-9673-7
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1
313.15
ethanol
CCO
0.025245
0.434084
-0.362427
1,3,3-trinitroazetidine
97645-24-4
9,794,126
No
10.1007/s10953-011-9673-7
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1
323.15
ethanol
CCO
0.039356
0.678691
-0.168328
1,3,3-trinitroazetidine
97645-24-4
9,794,126
No
10.1007/s10953-011-9673-7
CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
298.15
ethanol
CCO
0.000013
0.000222
-3.654352
Lornoxicam
70374-39-9
54,690,031
No
10.1007/s10953-012-9876-6
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
288.2
ethanol
CCO
0.002631
0.045455
-1.342421
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
293.2
ethanol
CCO
0.003774
0.064923
-1.187599
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
298.2
ethanol
CCO
0.005313
0.091035
-1.04079
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
303.2
ethanol
CCO
0.00733
0.125141
-0.902601
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
308.2
ethanol
CCO
0.009987
0.17001
-0.769526
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
313.2
ethanol
CCO
0.013379
0.227237
-0.643522
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
318.2
ethanol
CCO
0.017758
0.30125
-0.521073
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
323.2
ethanol
CCO
0.023003
0.390088
-0.408837
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
328.2
ethanol
CCO
0.03005
0.510348
-0.292133
Isoimperatorin
482-45-1
68,081
No
10.1007/s10953-012-9917-1
O=C(O)CCC(=O)O
278.15
ethanol
CCO
0.0354
0.639388
-0.194236
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
283.15
ethanol
CCO
0.0401
0.72326
-0.140705
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
288.15
ethanol
CCO
0.0422
0.758693
-0.119934
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
293.15
ethanol
CCO
0.0438
0.785048
-0.105104
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
298.15
ethanol
CCO
0.0525
0.944667
-0.024721
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
303.15
ethanol
CCO
0.0633
1.145486
0.05899
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
308.15
ethanol
CCO
0.0753
1.372369
0.137471
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
313.15
ethanol
CCO
0.096
1.779939
0.250405
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
318.15
ethanol
CCO
0.1159
2.184422
0.339337
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
323.15
ethanol
CCO
0.1372
2.63435
0.420674
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
328.15
ethanol
CCO
0.1638
3.22558
0.508608
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
O=C(O)CCC(=O)O
333.15
ethanol
CCO
0.1967
4.00977
0.603119
Succinic acid
110-15-6
1,110
No
10.1007/s10953-012-9951-z
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
288.15
ethanol
CCO
0.000031
0.000532
-3.273999
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
293.15
ethanol
CCO
0.000042
0.000725
-3.13967
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
298.15
ethanol
CCO
0.000053
0.000904
-3.044002
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
303.15
ethanol
CCO
0.000068
0.001153
-2.938275
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
308.15
ethanol
CCO
0.000093
0.001567
-2.8048
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
313.15
ethanol
CCO
0.000114
0.001911
-2.718743
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
318.15
ethanol
CCO
0.000121
0.002016
-2.695408
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
323.15
ethanol
CCO
0.000148
0.002452
-2.610444
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
328.15
ethanol
CCO
0.000203
0.003343
-2.475812
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
333.15
ethanol
CCO
0.000234
0.003833
-2.41649
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
338.15
ethanol
CCO
0.000274
0.004463
-2.35036
(+)-usnic acid
7562-61-0
442,614
No
10.1007/s10953-013-0010-1
CC(=O)NCC(=O)O
278.15
ethanol
CCO
0.002225
0.038851
-1.410594
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
282.15
ethanol
CCO
0.002684
0.046683
-1.330837
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
286.15
ethanol
CCO
0.003171
0.05494
-1.260115
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
290.15
ethanol
CCO
0.003658
0.06313
-1.199768
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
293.15
ethanol
CCO
0.004075
0.070125
-1.154128
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
297.15
ethanol
CCO
0.004781
0.081965
-1.086369
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
302.15
ethanol
CCO
0.005646
0.096341
-1.01619
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
307.15
ethanol
CCO
0.006785
0.115261
-0.938318
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
311.15
ethanol
CCO
0.007641
0.12933
-0.888301
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
315.15
ethanol
CCO
0.009003
0.151903
-0.818433
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
CC(=O)NCC(=O)O
319.15
ethanol
CCO
0.010426
0.175366
-0.756054
N-acetylglycine
543-24-8
10,972
No
10.1007/s10953-013-0074-y
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
288.2
ethanol
CCO
0.000022
0.000379
-3.421237
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
293.2
ethanol
CCO
0.000026
0.000446
-3.351082
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
298.2
ethanol
CCO
0.00003
0.000511
-3.291342
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
303.2
ethanol
CCO
0.000033
0.000559
-3.252372
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
308.2
ethanol
CCO
0.000035
0.00059
-3.229254
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
313.2
ethanol
CCO
0.000058
0.000972
-3.012335
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
318.2
ethanol
CCO
0.000074
0.001233
-2.90899
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
323.2
ethanol
CCO
0.000104
0.001723
-2.763654
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
328.2
ethanol
CCO
0.000122
0.00201
-2.696813
Icariin
489-32-7
5,318,997
No
10.1007/s10953-013-0076-9
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
280.35
ethanol
CCO
0.0144
0.253939
-0.595271
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
284.35
ethanol
CCO
0.0189
0.333362
-0.477085
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
288.15
ethanol
CCO
0.0248
0.437912
-0.358613
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
292.25
ethanol
CCO
0.0323
0.5726
-0.242148
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
296.65
ethanol
CCO
0.0412
0.733569
-0.134559
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
300.25
ethanol
CCO
0.0511
0.915655
-0.038268
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
303.15
ethanol
CCO
0.0606
1.093475
0.038809
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
307.65
ethanol
CCO
0.0775
1.416663
0.151267
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
311.15
ethanol
CCO
0.0946
1.754966
0.244269
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
315.15
ethanol
CCO
0.1151
2.174868
0.337433
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
319.65
ethanol
CCO
0.1415
2.74186
0.438045
Omeprazole sulfide
73590-85-9
155,794
No
10.1007/s10953-013-0110-y
O=C(O)[C@H](O)[C@@H](O)C(=O)O
281.15
ethanol
CCO
0.032078
0.575512
-0.239946
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
O=C(O)[C@H](O)[C@@H](O)C(=O)O
285.15
ethanol
CCO
0.038139
0.685556
-0.163957
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
O=C(O)[C@H](O)[C@@H](O)C(=O)O
289.15
ethanol
CCO
0.045882
0.827782
-0.082084
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
O=C(O)[C@H](O)[C@@H](O)C(=O)O
293.15
ethanol
CCO
0.053068
0.960472
-0.017515
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
O=C(O)[C@H](O)[C@@H](O)C(=O)O
297.15
ethanol
CCO
0.061382
1.115791
0.047583
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
O=C(O)[C@H](O)[C@@H](O)C(=O)O
301.15
ethanol
CCO
0.071224
1.302598
0.11481
L-tartaric acid
87-69-4
444,305
Yes
10.1007/s10953-013-9960-6
Clc1ccc(OCCCBr)cc1
273.15
ethanol
CCO
0.021857
0.39143
-0.407346
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
278.15
ethanol
CCO
0.028054
0.502876
-0.298539
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
283.15
ethanol
CCO
0.036621
0.658127
-0.181691
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
288.15
ethanol
CCO
0.048813
0.883687
-0.053702
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
293.15
ethanol
CCO
0.065783
1.206804
0.081637
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
298.15
ethanol
CCO
0.093282
1.753979
0.244024
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
Clc1ccc(OCCCBr)cc1
303.15
ethanol
CCO
0.14194
2.803973
0.447774
1-(3-bromopropoxy)-4-chlorobenzene
27983-04-6
223,534
No
10.1007/s10953-013-9962-4
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
278.15
ethanol
CCO
0.000291
0.005071
-2.294872
Donepezil hydrochloride
120011-70-3
5,741
Yes
10.1007/s10953-013-9986-9
End of preview. Expand in Data Studio

BigSolDB v2.1

BigSolDB v2.1 contains 112,465 experimentally measured solubility values of 1,525 organic compounds in 218 solvents, reported in 1,687 peer-reviewed literature sources.

The dataset is designed for data-driven solubility modeling, benchmarking, and solvent selection tasks.

πŸ“Š Dataset Structure

The dataset consists of 12 columns, defined as follows:

  1. SMILES_Solute β€” SMILES representation of the solute molecule
  2. Temperature_K β€” temperature of the reported solubility measurement (K)
  3. Solvent β€” solvent name
  4. SMILES_Solvent β€” SMILES representation of the solvent molecule
  5. Solubility(mole_fraction) β€” solubility expressed as mole fraction of the solute
  6. Solubility(mol/L) β€” recalculated solubility expressed as molar concentration (mol/L)
  7. LogS(mol/L) β€” decimal logarithm of solubility in molar concentration
  8. Compound_Name β€” solute name
  9. CAS β€” solute CAS Registry Number
  10. PubChem_CID β€” PubChem Compound Identifier
  11. FDA_Approved β€” designation indicating whether the solute is an FDA-approved drug (Yes / No)
  12. Source β€” DOI of the original literature source

Each row corresponds to a single experimental solubility measurement.

πŸ” Online Exploration

Interactive visualization and search across the dataset are available at:
πŸ‘‰ https://bigsoldb.streamlit.app/

πŸ“– Citation

If you use this dataset, please cite:

Krasnov, L., Malikov, D., Kiseleva, M. et al. BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures. Sci Data 12, 1236 (2025). https://doi.org/10.1038/s41597-025-05559-8

πŸ“¦ Archived Version

The canonical archived version of BigSolDB v2.1 is also available on Zenodo:

πŸ‘‰ https://doi.org/10.5281/zenodo.18552681

Downloads last month
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Size of downloaded dataset files:
19.7 MB
Size of the auto-converted Parquet files:
4.56 MB
Number of rows:
112,465