ABSTRACT

C2H7NS Cysteamine 1 25 8.27 2 25 10.53

C2H7N5 Biguanide 1 11.52 2 2.93

C2H8N2 1,2-Ethanediamine 1 25 9.92 2 25 6.86

C2H8O7P2 1-Hydroxy-1,1-diphosphonoethane

1 1.35 2 2.87 3 7.03 4 11.3

C3H2O2 2-Propynoic acid 25 1.84 C3H3NO Oxazole 33 0.8 C3H3NO Isoxazole 25 -2.0 C3H3NO2 Cyanoacetic acid 25 2.47 C3H3NS Thiazole 25 2.52 C3H3N3O3 Cyanuric acid 1 6.88

2 11.40 3 13.5

C3H4N2 1H-Pyrazole 25 2.49 C3H4N2 Imidazole 25 6.99

a C3H4N2S 2-Thiazolamine 20 5.36 C3H4O Propargyl alcohol 25 13.6 C3H4O2 Acrylic acid 25 4.25 C3H4O3 Pyruvic acid 25 2.39 C3H4O4 Malonic acid 1 25 2.85

2 25 5.70 C3H4O5 Hydroxypropanedioic

acid 1 2.42 2 4.54

C3H5BrO2 3-Bromopropanoic acid 25 4.00 C3H5ClO2 2-Chloropropanoic acid 25 2.83 C3H5ClO2 3-Chloropropanoic acid 25 3.98 C3H6N2 3-Aminopropanenitrile 20 7.80 C3H6N6 1,3,5-Triazine-2,4,6-

triamine 25 5.00

C3H6O Allyl alcohol 25 15.5 C3H6O2 Propanoic acid 25 4.87 C3H6O2S (Methylthio)acetic acid 25 3.66 C3H6O3 Lactic acid 25 3.86 C3H6O3 3-Hydroxypropanoic acid 25 4.51 C3H6O4 Glyceric acid 25 3.52 C3H7N Allylamine 25 9.49 C3H7N Azetidine 25 11.29 C3H7NO 2-Propanone oxime 25 12.42 C3H7NO2 L-Alanine 1 25 2.34

2 25 9.87 C3H7NO2 β-Alanine 1 25 3.55

2 25 10.24 C3H7NO2 Sarcosine 1 25 2.21

2 25 10.1 C3H7NO2S L-Cysteine 1 25 1.5

2 25 8.7 3 25 10.2

C3H7NO3 L-Serine 1 25 2.19 2 25 9.21

C3H7NO5S DL-Cysteic acid 1 25 1.3 2 25 1.9 3 25 8.70

C3H7N3O2 Glycocyamine 25 2.82 C3H8O2 Ethylene glycol

monomethyl ether 25 14.8

C3H8O3 Glycerol 25 14.15 C3H9N Propylamine 25 10.54 C3H9N Isopropylamine 25 10.63 C3H9N Trimethylamine 25 9.80 C3H9NO 2-Methoxyethylamine 25 9.40 C3H9NO Trimethylamine oxide 20 4.65 C3H10N2 1,2-Propanediamine, (±) 1 25 9.82

2 25 6.61 C3H10N2 1,3-Propanediamine 1 25 10.55

2 25 8.88 C3H10N2O 1,3-Diamino-2-propanol 1 20 9.69

2 20 7.93 C3H11N3 1,2,3-Triaminopropane 1 20 9.59

2 20 7.95 C4H4FN3O Flucytosine 3.26 C4H4N2 Pyrazine 20 0.65 C4H4N2 Pyrimidine 20 1.23 C4H4N2 Pyridazine 20 2.24 C4H4N2O2 Uracil 25 9.45 C4H4N2O3 Barbituric acid 25 4.01 C4H4N2O5 Alloxanic acid 25 6.64

a C4H4N4O2 5-Nitropyrimidinamine 20 0.35 C4H4O2 2-Butynoic acid 25 2.62 C4H4O4 Maleic acid 1 25 1.92

2 25 6.23 C4H4O4 Fumaric acid 1 25 3.02

2 25 4.38 C4H4O5 Oxaloacetic acid 1 25 2.55

2 25 4.37 3 25 13.03

C4H5N Pyrrole 25 -3.8 C4H5NO2 Succinimide 25 9.62 C4H5N3 2-Pyrimidinamine 20 3.45 C4H5N3 4-Pyrimidinamine 20 5.71 C4H5N3O Cytosine 1 4.60

2 12.16 C4H5N3O2 6-Methyl-1,2,4-triazine-

3,5(2H,4H)-dione 7.6

C4H6N2 1-Methylimidazol 25 6.95 C4H6N4O3 Allantoin 25 8.96 C4H6N4O3S2 Acetazolamide 7.2 C4H6O2 trans-Crotonic acid 25 4.69 C4H6O2 3-Butenoic acid 25 4.34 C4H6O2 Cyclopropanecarboxylic acid 25 4.83 C4H6O3 2-Oxobutanoic acid 25 2.50 C4H6O3 Acetoacetic acid 25 3.6 C4H6O4 Succinic acid 1 25 4.21

2 25 5.64 C4H6O4 Methylmalonic acid 1 25 3.07

2 25 5.76 C4H6O5 Malic acid 1 25 3.40

2 25 5.11 C4H6O6 DL-Tartaric acid 1 25 3.03

2 25 4.37 C4H6O6 meso-Tartaric acid 1 25 3.17

2 25 4.91 C4H6O6 L-Tartaric acid 1 25 2.98

2 25 4.34 C4H6O8 Dihydroxytartaric acid 25 1.92 C4H7ClO2 2-Chlorobutanoic acid 2.86 C4H7ClO2 3-Chlorobutanoic acid 4.05 C4H7ClO2 4-Chlorobutanoic acid 4.52 C4H7NO2 4-Cyanobutanoic acid 25 2.42 C4H7NO3 N-Acetylglycine 25 3.67 C4H7NO4 Iminodiacetic acid 1 2.98

2 9.89 C4H7NO4 L-Aspartic acid 1 25 1.99

2 25 3.90 3 25 9.90

C4H7N3O Creatinine 1 25 4.8 2 9.2

C4H7N5 2,4,6-Pyrimidinetriamine 20 6.84 C4H8N2O3 L-Asparagine 1 20 2.1

2 20 8.80 C4H8N2O3 N-Glycylglycine 1 25 3.14

2 8.17 C4H8O2 Butanoic acid 25 4.83 C4H8O2 2-Methylpropanoic acid 20 4.84 C4H8O3 3-Hydroxybutanoic acid, (±) 25 4.70 C4H8O3 4-Hydroxybutanoic acid 25 4.72 C4H8O3 Ethoxyacetic acid 18 3.65 C4H9N Pyrrolidine 25 11.31

a C4H9NO Morpholine 25 8.50 C4H9NO2 2-Methylalanine 1 25 2.36

2 25 10.21 C4H9NO2 N,N-Dimethylglycine 25 9.89 C4H9NO2 DL-2-Aminobutanoic acid 1 25 2.29

2 25 9.83 C4H9NO2 4-Aminobutanoic acid 1 25 4.031

2 25 10.556 C4H9NO2S DL-Homocysteine 1 25 2.22

2 25 8.87 3 25 10.86

C4H9NO3 L-Threonine 1 25 2.09 2 25 9.10

C4H9NO3 L-Homoserine 1 25 2.71 2 25 9.62

C4H9N3O2 Creatine 1 25 2.63 2 25 14.3

C4H10N2 Piperazine 1 25 9.73 2 25 5.33

C4H10N2O2 2,4-Diaminobutanoic acid 1 25 1.85 2 25 8.24 3 25 10.44

C4H10O4 1,2,3,4-Butanetetrol 13.9 C4H11N Butylamine 25 10.60 C4H11N sec-Butylamine 25 10.56 C4H11N tert-Butylamine 25 10.68 C4H11N Diethylamine 25 10.84 C4H11NO3 Tris(hydroxymethyl)

methylamine 20 8.3

C4H12N2 1,4-Butanediamine 1 25 10.80 2 25 9.63

C5H4BrN 3-Bromopyridine 25 2.84 C5H4ClN 2-Chloropyridine 25 0.49 C5H4ClN 3-Chloropyridine 25 2.81 C5H4ClN 4-Chloropyridine 25 3.83 C5H4FN 2-Fluoropyridine 25 -0.44 C5H4N2O2 4-Nitropyridine 25 1.61 C5H4N4 1H-Purine 1 20 2.30

2 20 8.96 C5H4N4O Hypoxanthine 25 8.7 C5H4N4O Allopurinol 10.2 C5H4N4O3 Uric acid 12 3.89 C5H4N4S 1,7-Dihydro-6H-

purine-6-thione 1 7.77 2 11.17

C5H4O2S 2-Thiophenecarboxylic acid 25 3.49 C5H4O2S 3-Thiophenecarboxylic acid 25 4.1 C5H4O3 2-Furancarboxylic acid 25 3.16 C5H4O3 3-Furancarboxylic acid 25 3.9 C5H5N Pyridine 25 5.23 C5H5NO 2-Pyridinol 1 20 0.75

2 20 11.65 C5H5NO 3-Pyridinol 1 20 4.79

2 20 8.75 C5H5NO 4-Pyridinol 1 20 3.20

2 20 11.12 C5H5NO 2(1H)-Pyridinone 1 20 0.75

2 20 11.65 C5H5NO Pyridine-1-oxide 24 0.79 C5H5NO2 1H-Pyrrole-2-carboxylic

acid 20 4.45

a C5H5NO2 1H-Pyrrole-3-carboxylic

acid 20 5.00

C5H5N3O Pyrazinecarboxamide 0.5 C5H5N5 Adenine 1 4.3

2 9.83 C5H5N5O Guanine 40 9.92 C5H6N2 2-Pyridinamine 20 6.82 C5H6N2 3-Pyridinamine 25 6.04 C5H6N2 4-Pyridinamine 25 9.11 C5H6N2 2-Methylpyrazine 27 1.45 C5H6N2O2 Thymine 25 9.94 C5H6O4 1,1-Cyclopropanedi-

carboxylic acid 1 25 1.82 2 25 7.43

C5H6O4 trans-1-Propene-1,2-dicarboxylic acid

1 25 3.09 2 25 4.75

C5H6O4 1-Propene-2,3-dicarboxylic acid

1 25 3.85 2 25 5.45

C5H6O5 2-Oxoglutaric acid 1 25 2.47 2 25 4.68

C5H7NO3 5,5-Dimethyl-2,4-oxazolidinedione

37 6.13

C5H7NO3 L-Pyroglutamic acid 25 3.32 C5H7N3 2,5-Pyridinediamine 20 6.48 C5H7N3 Methylaminopyrazine 25 3.39 C5H7N3O4 Azaserine 8.55 C5H8N2 2,4-Dimethylimidazole 25 8.36 C5H8N4O3S2 Methazolamide 7.30 C5H8O2 trans-3-Pentenoic acid 25 4.51 C5H8O4 Dimethylmalonic acid 25 3.15 C5H8O4 Glutaric acid 1 18 4.32

2 25 5.42 C5H8O4 Methylsuccinic acid 1 25 4.13

2 25 5.64 C5H9NO2 L-Proline 1 25 1.95

2 25 10.64 C5H9NO3 5-Amino-4-oxopentanoic

acid 1 25 4.05 2 25 8.90

C5H9NO3 trans-4-Hydroxyproline 1 25 1.82 2 25 9.66

C5H9NO4 L-Glutamic acid 1 25 2.13 2 25 4.31 3 9.67

C5H9N3 Histamine 1 25 6.04 2 25 9.75

C5H10N2O3 Glycylalanine 25 3.15 C5H10N2O3 L-Glutamine 1 25 2.17

2 25 9.13 C5H10N2O4 Glycylserine 1 25 2.98

2 25 8.38 C5H10O2 Pentanoic acid 20 4.83 C5H10O2 2-Methylbutanoic acid 25 4.80 C5H10O2 3-Methylbutanoic acid 25 4.77 C5H10O2 2,2-Dimethylpropanoic acid 20 5.03 C5H10O4 D-2-Deoxyribose 25 12.61 C5H10O5 L-Ribose 25 12.22 C5H10O5 D-Xylose 18 12.14 C5H11N Piperidine 25 11.123 C5H11N N-Methylpyrrolidine 25 10.46 C5H11NO 4-Methylmorpholine 25 7.38 C5H11NO2 L-Valine 1 25 2.29

2 25 9.74

a C5H11NO2 DL-Norvaline 1 2.36

2 9.72 C5H11NO2 L-Norvaline 1 25 2.32

2 25 9.81 C5H11NO2 N-Propylglycine 1 25 2.35

2 25 10.19 C5H11NO2 5-Aminopentanoic acid 1 25 4.27

2 25 10.77 C5H11NO2 Betaine 0 1.83 C5H11NO2S L-Methionine 1 25 2.13

2 25 9.27 C5H12N2O Tetramethylurea 2 C5H12N2O2 L-Ornithine 1 25 1.71

2 25 8.69 3 25 10.76

C5H13N Pentylamine 25 10.63 C5H13N 3-Pentanamine 17 10.59 C5H13N 3-Methyl-1-butanamine 25 10.60 C5H13N 2-Methyl-2-butanamine 19 10.85 C5H13N 2,2-Dimethylpropylamine 25 10.15 C5H13N Diethylmethylamine 25 10.35 C5H14NO Choline 25 13.9 C5H14N2 1,5-Pentanediamine 1 25 10.05

2 25 10.93 C6H3Cl3N2O2 4-Amino-3,5,6-trichloro-

2-pyridinecarboxlic acid 3.6

C6H3N3O7 2,4,6-Trinitrophenol 24 0.42 C6H4Cl2O 2,3-Dichlorophenol 25 7.44 C6H4N2O5 2,4-Dinitrophenol 25 4.07 C6H4N2O5 2,5-Dinitrophenol 15 5.15 C6H4N4 Pteridine 20 4.05 C6H5BrO 2-Bromophenol 25 8.45 C6H5BrO 3-Bromophenol 25 9.03 C6H5BrO 4-Bromophenol 25 9.37 C6H5Br2N 3,5-Dibromoaniline 25 2.34 C6H5ClO 2-Chlorophenol 25 8.56 C6H5ClO 3-Chlorophenol 25 9.12 C6H5ClO 4-Chlorophenol 25 9.41 C6H5Cl2N 2,4-Dichloroaniline 22 2.05 C6H5FO 2-Fluorophenol 25 8.73 C6H5FO 3-Fluorophenol 25 9.29 C6H5FO 4-Fluorophenol 25 9.89 C6H5IO 2-Iodophenol 25 8.51 C6H5IO 3-Iodophenol 25 9.03 C6H5IO 4-Iodophenol 25 9.33 C6H5NO 2-Pyridinecarboxaldehyde 25 12.68 C6H5NO 4-Pyridinecarboxaldehyde 30 12.05 C6H5NO2 Nitrobenzene 0 3.98 C6H5NO2 2-Pyridinecarboxylic acid 1 20 0.99

2 20 5.39 C6H5NO2 3-Pyridinecarboxylic acid 1 25 2.00

2 25 4.82 C6H5NO2 4-Pyridinecarboxylic acid 1 25 1.77

2 25 4.84 C6H5NO3 2-Nitrophenol 25 7.23 C6H5NO3 3-Nitrophenol 25 8.36 C6H5NO3 4-Nitrophenol 25 7.15 C6H5N3 1H-Benzotriazole 20 1.6 C6H5N5O 2-Amino-4-

hydroxypteridine 1 20 2.27 2 20 7.96

C6H5N5O2 Xanthopterin 2 20 6.59

a 3 20 9.31

C6H6BrN 2-Bromoaniline 25 2.53 C6H6BrN 3-Bromoaniline 25 3.53 C6H6BrN 4-Bromoaniline 25 3.89 C6H6ClN 2-Chloroaniline 25 2.66 C6H6ClN 3-Chloroaniline 25 3.52 C6H6ClN 4-Chloroaniline 25 3.98 C6H6FN 2-Fluoroaniline 25 3.20 C6H6FN 3-Fluoroaniline 25 3.59 C6H6FN 4-Fluoroaniline 25 4.65 C6H6IN 2-Iodoaniline 25 2.54 C6H6IN 3-Iodoaniline 25 3.58 C6H6IN 4-Iodoaniline 25 3.81 C6H6N2O 3-Pyridinecarboxamide 20 3.3 C6H6N2O 2-Pyridinecarbox-

aldehyde oxime 1 20 3.59 2 20 10.18

C6H6N2O2 2-Nitroaniline 25 -0.25 C6H6N2O2 3-Nitroaniline 25 2.46 C6H6N2O2 4-Nitroaniline 25 1.02 C6H6O Phenol 25 9.99 C6H6O2 p-Hydroquinone 1 25 9.85

2 25 11.4 C6H6O2 Pyrocatechol 1 25 9.34

2 25 12.6 C6H6O2 Resorcinol 1 25 9.32

2 25 11.1 C6H6O2S Benzenesulfinic acid 20 1.3 C6H6O3S Benzenesulfonic acid 25 0.70 C6H6O4 5-Hydroxy-2-(hydroxy-

methyl)-4H-pyran-4-one 7.9

C6H6O4S 3-Hydroxybenzene-sulfonic acid

25 9.07

C6H6O4S 4-Hydroxybenzene-sulfonic acid

25 9.11

C6H6O6 cis-1-Propene-1,2,3-tricarboxylic acid

25 1.95

C6H6O6 trans-1-Propene-1,2,3-tricarboxylic acid

1 25 2.80 2 25 4.46

C6H6S Benzenethiol 25 6.62 C6H7BO2 Benzeneboronic acid 8.83 C6H7N Aniline 25 4.87 C6H7N 2-Methylpyridine 25 6.00 C6H7N 3-Methylpyridine 25 5.70 C6H7N 4-Methylpyridine 25 5.99 C6H7NO 2-Aminophenol 1 20 4.78

2 20 9.97 C6H7NO 3-Aminophenol 1 20 4.37

2 20 9.82 C6H7NO 4-Aminophenol 1 25 5.48

2 25 10.30 C6H7NO 2-Methoxypyridine 20 3.28 C6H7NO 3-Methoxypyridine 25 4.78 C6H7NO 4-Methoxypyridine 25 6.58 C6H7NO3S 2-Aminobenzenesulfonic

acid 25 2.46

C6H7NO3S 3-Aminobenzenesulfonic acid

25 3.74

C6H7NO3S 4-Aminobenzenesulfonic acid

25 3.23

C6H8N2 N-Methylpyridinamine 20 9.65 C6H8N2 o-Phenylenediamine 1 20 4.57

a 2 20 0.80

C6H8N2 m-Phenylenediamine 1 20 5.11 2 20 2.50

C6H8N2 p-Phenylenediamine 1 20 6.31 2 20 2.97

C6H8N2 Phenylhydrazine 15 8.79 C6H8O2 2,4-Hexadienoic acid 25 4.76 C6H8O2 1,3-Cyclohexanedione 25 5.26 C6H8O4 2,2-Dimethyl-1,3-

dioxane-4,6-dione 5.1

C6H8O6 L-Ascorbic acid 1 25 4.04 2 16 11.7

C6H8O7 Citric acid 1 25 3.13 2 25 4.76 3 25 6.40

C6H8O7 Isocitric acid 1 25 3.29 2 25 4.71 3 25 6.40

C6H9NO6 Nitrilotriacetic acid 1 20 3.03 2 20 3.07 3 20 10.70

C6H9NO6 L-γ-Carboxyglutamic acid 1 25 1.7 2 25 3.2 3 25 4.75 4 25 9.9

C6H9N3 4,6-Dimethylpyrimi-dinamine

20 4.82

C6H9N3O2 L-Histidine 1 25 1.80 2 25 6.04 3 25 9.33

C6H10O2 Cyclopentanecarboxylic acid

25 4.99

C6H10O3 Ethyl acetoacetate 25 10.68 C6H10O4 3-Methylglutaric acid 25 4.24 C6H10O4 Adipic acid 1 18 4.41

2 18 5.41 C6H11NO2 2-Piperidinecarboxylic

acid 1 25 2.28 2 25 10.72

C6H11NO3 Adipamic acid 25 4.63 C6H11NO4 2-Aminoadipic acid 1 25 2.14

2 25 4.21 3 25 9.77

C6H11N3O4 N-(N-Glycylglycyl)glycine 1 25 3.225 2 25 8.09

C6H11N3O4 Glycylasparagine 1 25 2.942 2 18 8.44

C6H12N2 Triethylenediamine 1 3.0 2 8.7

C6H12N2O4S2 L-Cystine 1 1 2 2.1 3 8.02 4 8.71

C6H12O2 Hexanoic acid 25 4.85 C6H12O2 4-Methylpentanoic acid 18 4.84 C6H12O6 β-D-Fructose 25 12.27 C6H12O6 α-D-Glucose 25 12.46 C6H12O6 D-Mannose 25 12.08 C6H13N Cyclohexylamine 25 10.64 C6H13N 1-Methylpiperidine 25 10.38 C6H13N 1,2-Dimethylpyrrolidine 26 10.20 C6H13NO N-Ethylmorpholine 25 7.67

a C6H13NO2 L-Leucine 1 25 2.33

2 25 9.74 C6H13NO2 L-Isoleucine 1 25 2.32

2 25 9.76 C6H13NO2 L-Norleucine 1 25 2.34

2 25 9.83 C6H13NO2 6-Aminohexanoic acid 1 25 4.37

2 25 10.80 C6H13NO4 N,N-Bis(2-hydroxy-

ethyl)glycine 2 20 8.35

C6H13N3O3 Citrulline 1 25 2.43 2 25 9.69

C6H14N2 cis-1,2-Cyclohexane-diamine

1 20 9.93 2 20 6.13

C6H14N2 trans-1,2-Cyclohexane-diamine

1 20 9.94 2 20 6.47

C6H14N2 cis-2,5-Dimethyl-piperazine

1 25 9.66 2 25 5.20

C6H14N2O2 L-Lysine 1 25 2.16 2 25 9.06 3 25 10.54

C6H14N4O2 L-Arginine 1 25 1.82 2 25 8.99 3 25 12.5

C6H14O6 D-Mannitol 18 13.5 C6H15N Hexylamine 25 10.56 C6H15N Diisopropylamine 25 11.05 C6H15N Triethylamine 25 10.75 C6H15NO3 Triethanolamine 25 7.76 C6H16N2 1,6-Hexanediamine 1 0 11.86

2 0 10.76 C6H16N2 N,N,N’,N’-Tetramethyl-

1,2-ethanediamine 1 25 10.40 2 25 8.26

C6H19NSi2 Hexamethyldisilazane 7.55 C7HF5O2 Pentafluorobenzoic acid 25 1.75 C7H3Br2NO 3,5-Dibromo-4-

hydroxybenzonitrile 4.06

C7H3N3O8 2,4,6-Trinitrobenzoic acid 25 0.65 C7H4Cl3NO3 Triclopyr 2.68 C7H4N2O6 2,4-Dinitrobenzoic acid 25 1.43 C7H5BrO2 2-Bromobenzoic acid 25 2.85 C7H5BrO2 3-Bromobenzoic acid 25 3.81 C7H5BrO2 4-Bromobenzoic acid 25 3.96 C7H5ClO2 2-Chlorobenzoic acid 25 2.90 C7H5ClO2 3-Chlorobenzoic acid 25 3.84 C7H5ClO2 4-Chlorobenzoic acid 25 4.00 C7H5FO2 2-Fluorobenzoic acid 25 3.27 C7H5FO2 3-Fluorobenzoic acid 25 3.86 C7H5FO2 4-Fluorobenzoic acid 25 4.15 C7H5F3O 2-(Trifluoromethyl)phenol 25 8.95 C7H5F3O 3-(Trifluoromethyl)phenol 25 8.68 C7H5IO2 2-Iodobenzoic acid 25 2.86 C7H5IO2 3-Iodobenzoic acid 25 3.87 C7H5IO2 4-Iodobenzoic acid 25 4.00 C7H5NO 2-Hydroxybenzonitrile 25 6.86 C7H5NO 3-Hydroxybenzonitrile 25 8.61 C7H5NO 4-Hydroxybenzonitrile 25 7.97 C7H5NO3S Saccharin 18 11.68 C7H5NO4 2-Nitrobenzoic acid 25 2.17 C7H5NO4 3-Nitrobenzoic acid 25 3.46 C7H5NO4 4-Nitrobenzoic acid 25 3.43

a C7H5NO4 2,3-Pyridinedicarboxylic

acid 1 25 2.43 2 25 4.78

C7H5NO4 2,4-Pyridinedicarboxylic acid

1 25 2.15

C7H5NO4 2,6-Pyridinedicarboxylic acid

1 25 2.16 2 25 4.76

C7H5NO4 3,5-Pyridinedicarboxylic acid

1 25 2.80

C7H6ClN3O4S2 Chlorothiazide 1 6.85

2 9.45 C7H6F3N 3-(Trifluoromethyl)aniline 25 3.49 C7H6F3N 4-(Trifluoromethyl)aniline 25 2.45 C7H6N2 1H-Benzimidazole 25 5.53 C7H6N2 2-Aminobenzonitrile 25 0.77 C7H6N2 3-Aminobenzonitrile 25 2.75 C7H6N2 4-Aminobenzonitrile 25 1.74 C7H6O Benzaldehyde 25 14.90 C7H6O2 Benzoic acid 25 4.204 C7H6O2 Salicylaldehyde 25 8.37 C7H6O2 3-Hydroxybenzaldehyde 25 8.98 C7H6O2 4-Hydroxybenzaldehyde 25 7.61 C7H6O3 2-Hydroxybenzoic acid 1 20 2.98

2 20 13.6 C7H6O3 3-Hydroxybenzoic acid 1 25 4.08

2 19 9.92 C7H6O3 4-Hydroxybenzoic acid 1 25 4.57

2 25 9.46 C7H6O4 2,4-Dihydroxybenzoic acid 1 25 3.11

2 25 8.55 3 25 14.0

C7H6O4 2,5-Dihydroxybenzoic acid 1 25 2.97 C7H6O4 3,4-Dihydroxybenzoic acid 1 25 4.48

2 25 8.83 3 25 12.6

C7H6O4 3,5-Dihydroxybenzoic acid 1 25 4.04 C7H6O5 2,4,6-Trihydroxybenzoic

acid 25 1.68

C7H6O5 3,4,5-Trihydroxybenzoic acid

25 4.41

C7H7NO Benzamide 25 ˜13 C7H7NO2 Aniline-2-carboxylic acid 1 25 2.17

2 25 4.85 C7H7NO2 Aniline-3-carboxylic acid 1 25 3.07

2 25 4.79 C7H7NO2 Aniline-4-carboxylic acid 1 25 2.50

2 25 4.87 C7H7NO3 4-Amino-2-hydroxy-

benzoic acid 3.25

C7H8ClN3O4S2 Hydrochlorothiazide 1 7.9 2 9.2

C7H8N4O2 Theobromine 18 7.89 C7H8N4O2 Theophylline 1 25 8.77 C7H8O o-Cresol 25 10.29 C7H8O m-Cresol 25 10.09 C7H8O p-Cresol 25 10.26 C7H8OS 4-(Methylthio)phenol 25 9.53 C7H8O2 2-Methoxyphenol 25 9.98 C7H8O2 3-Methoxyphenol 25 9.65 C7H8O2 4-Methoxyphenol 25 10.21 C7H8S Benzenemethanethiol 25 9.43 C7H9N Benzylamine 25 9.34

a C7H9N 2-Methylaniline 25 4.45 C7H9N 3-Methylaniline 25 4.71 C7H9N 4-Methylaniline 25 5.08 C7H9N N-Methylaniline 25 4.85 C7H9N 2-Ethylpyridine 25 5.89 C7H9N 2,3-Dimethylpyridine 25 6.57 C7H9N 2,4-Dimethylpyridine 25 6.99 C7H9N 2,5-Dimethylpyridine 25 6.40 C7H9N 2,6-Dimethylpyridine 25 6.65 C7H9N 3,4-Dimethylpyridine 25 6.46 C7H9N 3,5-Dimethylpyridine 25 6.15 C7H9NO 2-Methoxyaniline 25 4.53 C7H9NO 3-Methoxyaniline 25 4.20 C7H9NO 4-Methoxyaniline 25 5.36 C7H9NS 2-(Methylthio)aniline 25 3.45 C7H9NS 4-(Methylthio)aniline 25 4.35 C7H9N5 2-Dimethylaminopurine 1 20 4.00

2 20 10.24 C7H11N3O2 L-1-Methylhistidine 1 25 1.69

2 25 6.48 3 25 8.85

C7H11N3O2 L-3-Methylhistidine 1 25 1.92 2 25 6.56 3 25 8.73

C7H12O2 Cyclohexanecarboxylic acid 25 4.91 C7H12O4 Heptanedioic acid 1 25 4.71

2 25 5.58 C7H12O4 Butylpropanedioic acid 1 5 2.96 C7H13NO4 α-Ethylglutamic acid 1 25 3.846

2 25 7.838 C7H14O2 Heptanoic acid 25 4.89 C7H14O6 α-Methylglucoside 25 13.71 C7H15N 1-Ethylpiperidine 23 10.45 C7H15N 1,2-Dimethylpiperidine,(±) 25 10.22 C7H15NO3 Carnitine 25 3.80 C7H17N Heptylamine 25 10.67 C7H17N 2-Heptanamine 19 10.7 C8H5NO2 3-Cyanobenzoic acid 25 3.60 C8H5NO2 4-Cyanobenzoic acid 25 3.55 C8H6N2 Cinnoline 20 2.37 C8H6N2 Quinazoline 29 3.43 C8H6N2 Quinoxaline 20 0.56 C8H6N2 Phthalazine 20 3.47 C8H6N4O5 Nitrofurantoin 7.2 C8H6O3 3-Formylbenzoic acid 25 3.84 C8H6O3 4-Formylbenzoic acid 25 3.77 C8H6O4 Phthalic acid 1 25 2.943

2 25 5.432 C8H6O4 Isophthalic acid 1 25 3.70

2 25 4.60 C8H6O4 Terephthalic acid 1 25 3.54

2 25 4.34 C8H7ClO2 2-Chlorobenzeneacetic acid 25 4.07 C8H7ClO2 3-Chlorobenzeneacetic acid 25 4.14 C8H7ClO2 4-Chlorobenzeneacetic acid 25 4.19 C8H7ClO3 2-Chlorophenoxyacetic acid 25 3.05 C8H7ClO3 3-Chlorophenoxyacetic acid 25 3.10 C8H7NO4 2-Nitrobenzeneacetic acid 25 4.00 C8H7NO4 3-Nitrobenzeneacetic acid 25 3.97 C8H7NO4 4-Nitrobenzeneacetic acid 25 3.85 C8H8F3N3O4S2 Hydroflumethiazide 1 8.9

a 2 9.7

C8H8N2 2-Methyl-1H-benzimidazole 1 25 6.19 C8H8O2 o-Toluic acid 25 3.91 C8H8O2 m-Toluic acid 25 4.25 C8H8O2 p-Toluic acid 25 4.37 C8H8O2 Benzeneacetic acid 25 4.31 C8H8O2 1-(2-Hydroxyphenyl)ethanone 25 10.06 C8H8O2 1-(3-Hydroxyphenyl)ethanone 25 9.19 C8H8O2 1-(4-Hydroxyphenyl)ethanone 25 8.05 C8H8O3 2-Methoxybenzoic acid 25 4.08 C8H8O3 3-Methoxybenzoic acid 25 4.10 C8H8O3 4-Methoxybenzoic acid 25 4.50 C8H8O3 Phenoxyacetic acid 25 3.17 C8H8O3 Mandelic acid 25 3.37 C8H8O4 2,5-Hydroxybenzeneacetic

acid 25 4.40

C8H9NO Acetanilide 25 0.5 C8H9NO2 2-(Methylamino)benzoic

acid 25 5.34

C8H9NO2 3-(Methylamino)benzoic acid

25 5.10

C8H9NO2 4-(Methylamino)benzoic acid

25 5.04

C8H9NO2 N-Phenylglycine 1 25 1.83 2 4.39

C8H10BrN 4-Bromo-N,N-25 4.23 dimethylaniline

C8H10ClN 3-Chloro-N,N-dimethylaniline

20 3.83

C8H10ClN 4-Chloro-N,N-dimethylaniline

20 4.39

C8H10N2O2 N,N-Dimethyl-3-nitroaniline

25 2.62

C8H11N N-Ethylaniline 25 5.12 C8H11N N,N-Dimethylaniline 25 5.07 C8H11N 2,6-Dimethylaniline 25 3.89 C8H11N Benzeneethanamine 25 9.83 C8H11N 2,4,6-Trimethylpyridine 25 7.43 C8H11NO 2-Ethoxyaniline 28 4.43 C8H11NO 3-Ethoxyaniline 25 4.18 C8H11NO 4-Ethoxyaniline 28 5.20 C8H11NO 4-(2-Aminoethyl)phenol 1 25 9.74

2 25 10.52 C8H11NO 2-(2-Methoxyethyl)pyridine 5.5 C8H11NO2 Dopamine 1 25 8.9

2 25 10.6 C8H11NO3 Norepinephrine 1 25 8.64

2 25 9.70 C8H11N3O6 6-Azauridine 6.70 C8H11N5 Phenylbiguanide 1 10.76

2 2.13 C8H12N2O3 Barbital 25 7.43 C8H12O2 5,5-Dimethyl-1,3-

cyclohexanedione 25 5.15

C8H13NO2 Arecoline 6.84 C8H14O2S2 Thioctic acid 5.4 C8H14O4 Octanedioic acid 1 25 4.52 C8H15NO Tropine 15 3.80 C8H15NO Pseudotropine 15 3.80 C8H16N2O3 N-Glycylleucine 25 3.18 C8H16N2O3 N-Leucylglycine 1 25 3.25

a 2 25 8.2

C8H16N2O4S2 Homocystine 1 25 1.59 2 25 2.54 3 25 8.52 4 25 9.44

C8H16O2 Octanoic acid 25 4.89 C8H16O2 2-Propylpentanoic acid 4.6 C8H17N 2-Propylpiperidine,(S) 10.9 C8H17N 2,2,4-Trimethylpiperidine 30 11.04 C8H17NO trans-6-Propyl-3-

piperidinol,(3S) 10.3

C8H19N Octylamine 25 10.65 C8H19N N-Methyl-2-heptanamine 17 10.99 C8H19N Dibutylamine 21 11.25 C8H20N2 1,8-Octanediamine 1 20 11.00

2 20 10.1 C9H6BrN 3-Bromoquinoline 25 2.69 C9H7ClO2 trans-o-Chlorocinnamic

acid 25 4.23

C9H7ClO2 trans-m-Chlorocinnamic acid

25 4.29

C9H7ClO2 trans-p-Chlorocinnamic acid

25 4.41

C9H7N Quinoline 20 4.90 C9H7N Isoquinoline 20 5.40 C9H7NO 2-Quinolinol 1 20 -0.31

2 20 11.76 C9H7NO 3-Quinolinol 1 20 4.28

2 20 8.08 C9H7NO 4-Quinolinol 1 20 2.23

2 20 11.28 C9H7NO 6-Quinolinol 1 20 5.15

2 20 8.90 C9H7NO 8-Quinolinol 1 25 4.91

2 25 9.81 C9H7NO 7-Isoquinolinol 1 20 5.68

2 20 8.90 C9H7NO3 2-Cyanophenoxyacetic acid 25 2.98 C9H7NO3 3-Cyanophenoxyacetic acid 25 3.03 C9H7NO3 4-Cyanophenoxyacetic acid 25 2.93 C9H7N7O2S Azathioprine 8.2 C9H8N2 2-Quinolinamine 20 7.34 C9H8N2 3-Quinolinamine 20 4.91 C9H8N2 4-Quinolinamine 20 9.17 C9H8N2 1-Isoquinolinamine 20 7.62 C9H8N2 3-Isoquinolinamine 20 5.05 C9H8O2 cis-Cinnamic acid 25 3.88 C9H8O2 trans-Cinnamic acid 25 4.44 C9H8O2 α-Methylenebenezene-

acetic acid 4.35

C9H8O4 2-(Acetyloxy)benzoic acid 25 3.48 C9H9Br2NO3 3,5-Dibromo-L-tyrosine 1 2.17

2 6.45 3 7.60

C9H9ClO2 3-(2-Chlorophenyl)- propanoic acid

25 4.58

C9H9ClO2 3-(3-Chlorophenyl)- propanoic acid

25 4.59

C9H9ClO2 3-(4-Chlorophenyl)- propanoic acid

25 4.61

C9H9I2NO3 L-3,5-Diiodotyrosine 1 25 2.12

a 2 25 5.32 3 25 9.48

C9H9NO3 N-Benzoylglycine 25 3.62 C9H9NO4 3-(2-Nitrophenyl)-

propanoic acid 25 4.50

C9H9NO4 3-(4-Nitrophenyl)- propanoic acid

25 4.47

C9H9N3O2 Carbendazim 4.48 C9H9N3O2S2 Sulfathiazole 7.2 C9H10INO3 L-3-Iodotyrosine 1 25 2.2

2 25 8.7 3 25 9.1

C9H10N2 2-Ethylbenzimidazole 25 6.18 C9H10O2 3,5-Dimethylbenzoic acid 25 4.32 C9H10O2 Benzenepropanoic acid 25 4.66 C9H10O2 α-Methylbenzeneacetic acid 25 4.64 C9H10O3 α-Hydroxy-α-methyl-

benezeneacetic acid 25 3.47

C9H11Cl2N3O4S2 Methylclothiazide 9.4 C9H11N N-Allylaniline 25 4.17 C9H11N 1-Indanamine 22 9.21 C9H11NO2 4-(Dimethylamino)-

benzoic acid 1 6.03 2 11.49

C9H11NO2 Ethyl 4-aminobenzoate 2.5 C9H11NO2 L-Phenylalanine 1 25 2.20

2 25 9.31 C9H11NO3 L-Tyrosine 1 25 2.20

2 25 9.11 3 25 10.1

C9H11NO4 Levodopa 1 25 2.32 2 25 8.72 3 25 9.96 4 25 11.79

C9H12N2O2 Tyrosineamide 25 7.33 C9H13N N-Isopropylaniline 25 5.77 C9H13NO3 Epinephrine 1 25 8.66

2 25 9.95 C9H13N2O9P 5’-Uridylic acid 1 6.4

2 9.5 C9H13N3O5 Cytidine 1 4.22

2 12.5 C9H14ClNO Phenylpropanolamine

hydrochloride 9.44

C9H14N2O3 Metharbital 8.45 C9H14N3O8P 3’-Cytidylic acid 1 0.8

2 4.28 3 6.0

C9H14N4O3 Carnosine 1 20 2.73 2 20 6.87 3 20 9.73

C9H15NO3S Captopril 1 3.7 2 9.8

C9H15N5O Minoxidil 4.61 C9H16O4 Nonanedioic acid 1 25 4.53

2 25 5.33 C9H18O2 Nonanoic acid 25 4.96 C9H19N N-Butylpiperidine 23 10.47 C9H19N 2,2,6,6-Tetramethyl-

piperidine 25 11.07

C9H21N Nonylamine 25 10.64 C10H7NO2 8-Quinolinecarboxylic acid 25 1.82

a C10H8O 1-Naphthol 25 9.39 C10H8O 2-Naphthol 25 9.63 C10H9N 1-Naphthylamine 25 3.92 C10H9N 2-Naphthylamine 25 4.16 C10H9N 2-Methylquinoline 20 5.83 C10H9N 4-Methylquinoline 20 5.67 C10H9N 5-Methylquinoline 20 5.20 C10H9NO 5-Amino-1-naphthol 25 3.97 C10H9NO 6-Methoxyquinoline 20 5.03 C10H9NO2 1H-Indole-3-acetic acid 4.75 C10H10O2 o-Methylcinnamic acid 25 4.50 C10H10O2 m-Methylcinnamic acid 25 4.44 C10H10O2 p-Methylcinnamic acid 25 4.56 C10H12N2 Tryptamine 25 10.2 C10H12N2O 5-Hydroxytryptamine 1 25 9.8

2 25 11.1 C10H12N2O5 Dinoseb 4.62 C10H12N4O3 Dideoxyinosine 9.12 C10H12O 5,6,7,8-Tetrahydro-2-

naphthalenol 25 10.48

C10H12O2 Benzenebutanoic acid 25 4.76 C10H12O5 Propyl 3,4,5-trihydroxy-

benzoate 8.11

C10H13N5O4 Adenosine 1 25 3.6 2 25 12.4

C10H14N2 L-Nicotine 1 8.02 2 3.12

C10H14N5O7P 5’-Adenylic acid 1 3.8 2 6.2

C10H14O 2-tert-Butylphenol 25 10.62 C10H14O 3-tert-Butylphenol 25 10.12 C10H14O 4-tert-Butylphenol 25 10.23 C10H15N N-tert-Butylaniline 25 7.00 C10H15N N,N-Diethylaniline 25 6.57 C10H15NO d-Ephedrine 10 10.139 C10H15NO l-Ephedrine 10 9.958 C10H17N3O6S l-Glutathione 1 25 2.12

2 25 3.59 3 25 8.75 4 25 9.65

C10H18N4O5 L-Argininosuccinic acid 1 25 1.62 2 25 2.70 3 25 4.26 4 25 9.58

C10H18O4 Sebacic acid 1 4.59 2 5.59

C10H19N Bornylamine 25 10.17 C10H19N Neobornylamine 25 10.01 C10H21N Butylcyclohexylamine 25 11.23 C10H21N 1,2,2,6,6-Pentamethyl-

piperidine 30 11.25

C10H23N Decylamine 25 10.64 C11H8N2 1H-Perimidine 20 6.35 C11H8O2 1-Naphthalenecarboxylic

acid 25 3.69

C11H8O2 2-Naphthalenecarboxylic acid

25 4.16

C11H11N Methyl-1-naphthylamine 27 3.67 C11H12I3NO2 Iopanoic acid 4.8 C11H12N2O2 L-Tryptophan 1 25 2.46

2 25 9.41

a C11H12N4O3S Sulfamethoxypyridazine 6.7 C11H13F3N2O3S Mefluidide 4.6 C11H13NO3 Hydrastinine 11.38 C11H13N3O3S Sulfisoxazole 5 C11H14N2O Cytisine 1 6.11

2 13.08 C11H14O2 2-tert-Butylbenzoic acid 25 3.54 C11H14O2 3-tert-Butylbenzoic acid 25 4.20 C11H14O2 4-tert-Butylbenzoic acid 25 4.38 C11H16N2O2 Pilocarpine 1 25 1.6

2 25 6.9 C11H16N4O4 Pentostatin 5.2 C11H17N N,N-Diethyl-2-methyl-

aniline 25 7.24

C11H17NO3 Isoproterenol 8.64 C11H17N3O8 Tetrodotoxin 8.76 C11H18ClNO3 Methoxamine hydrochloride 25 9.2 C11H18N2O3 Amobarbital 25 8.0 C11H25N Undecylamine 25 10.63 C11H26NO2PS Methylphosphonothioic acid

S[2-[bis(1-isopropyl)amino]- ethyl], O-ethylester

7.9

C12H6Cl4O2S Bithionol 1 4.82 2 10.50

C12H8N2 1,10-Phenanthroline 25 4.84 C12H8N2 Phenazine 20 1.20 C12H10O 2-Hydroxybiphenyl 25 10.01 C12H10O 3-Hydroxybiphenyl 25 9.64 C12H10O 4-Hydroxybiphenyl 25 9.55 C12H11N Diphenylamine 25 0.79 C12H11N 2-Aminobiphenyl 25 3.83 C12H11N 3-Aminobiphenyl 18 4.25 C12H11N 4-Aminobiphenyl 18 4.35 C12H11N 2-Benzylpyridine 25 5.13 C12H11N3 4-Aminoazobenzene 25 2.82 C12H12N2 p-Benzidine 1 20 4.65

2 20 3.43 C12H12N2O3 Phenobarbital 1 7.3

2 11.8 C12H13I3N2O3 Iocetamic acid 4 C12H13N N,N-Dimethyl-1-

naphthylamine 25 4.83

C12H13N N,N-Dimethyl-2-naphthylamine

25 4.566

C12H14N4O2S Sulfamethazine 1 7.4 2 2.65

C12H14N4O3S Sulfacytine 6.9 C12H17N3O4 Agaritine 1 3.4

2 8.86 C12H20N2O2 Aspergillic acid 5.5 C12H21N5O2S2 Nizatidine 1 2.1

2 6.8 C12H22O11 Sucrose 25 12.7 C12H22O11 α-Maltose 21 12.05 C12H23N Dicyclohexylamine 10.4 C12H27N Dodecylamine 25 10.63 C13H9N Acridine 20 5.58 C13H9N Phenanthridine 20 5.58 C13H10N2 9-Acridinamine 20 9.99 C13H10N2 2-Phenylbenzimidazole 1 25 5.23

2 25 11.91

a C13H10O2 2-Phenylbenzoic acid 25 3.46 C13H10O3 2-Phenoxybenzoic acid 25 3.53 C13H10O3 3-Phenoxybenzoic acid 25 3.95 C13H10O3 4-Phenoxybenzoic acid 25 4.57 C13H11N3 3,6-Acridinediamine 20 9.65 C13H12Cl2O4 Ethacrynic acid 3.50 C13H12N2O Harmine 7.70 C13H12N2O3S Sulfabenzamide 25 4.57 C13H13N 4-Benzylaniline 25 2.17 C13H14N2O13 Harmaline 4.2 C13H15N3O3 Imazapyr 1 1.9

2 3.6 C13H16ClNO Ketamine 7.5 C13H19NO4S 4-[(Dipropylamino)-

sulfonyl]benzoic acid 5.8

C13H21N 2,6-Di-tert-butylpyridine 3.58 C13H29N (Tridecyl)amine 25 10.63 C14H12F3NO4S2 Perfluidone 2.5 C14H12O2 α-Phenylbenzeneacetic acid 25 3.94 C14H12O3 α-Hydroxy-α-phenyl-

benezeneacetic acid 25 3.04

C14H18N4O3 Trimethoprim 6.6 C14H19NO2 Methylphenidate 8.9 C14H21N3O3S Tolazamide 25 3.6 C14H22N2O3 Atenolol 9.6 C14H31N Tetradecylamine 25 10.62 C15H10ClN3O3 Clonazepam 1 1.5

2 10.5 C15H11I4NO4 L-Thyroxine 1 25 2.2

2 25 6.45 3 25 10.1

C15H14O3 Fenoprofen 4.5 C15H15NO2 Mefenamic acid 4.2 C15H15N3O2 Methyl Red 1 2.5

2 9.5 C15H17ClN4 NeutralRed 6.7 C15H19NO2 Tropacocaine 15 4.32 C15H19N3O3 Imazethapyr 1 2.1

2 3.9 C15H21N3O2 Physostigmine 1 6.12

2 12.24 C15H26N2 Sparteine 1 20 2.24

2 20 9.46 C15H33N Pentadecylamine 25 10.61 C16H13ClN2O Valium 3.4 C16H14ClN3O Chlorodiazepoxide 4.8 C16H16N2O2 Lysergic acid 1 3.44

2 7.68 C16H17N3O4S Cephalexin 1 5.2

2 7.3 C16H19N3O4S Cephradine 1 2.63

2 7.27 C16H22N2 Lycodine 1 3.97

2 8.08 C16H35N Hexadecylamine 25 10.61 C17H17NO2 Apomorphine 1 7.0

2 8.92 C17H19NO3 Piperine 18 12.22 C17H19NO3 Morphine 1 25 8.21

2 20 9.85 C17H20N4O6 Riboflavin 1 1.7

a 2 25 9.69

C17H20O6 Mycophenolic acid 4.5 C17H23NO3 Hyoscyamine 21 9.7 C17H27NO4 Nadolol 9.67 C18H19ClN4 Clozapine 1 3.70

2 7.60 C18H21NO3 Codeine 8.21 C18H21N3O Dibenzepin 8.25 C18H32O2 Linoleic acid 25 4.77 C18H33ClN2O5S Clindamycin 7.6 C18H39N Octadecylamine 25 10.60 C19H10Br4O5S Bromophenol Blue 4.0 C19H14O5S Phenol Red 7.9 C19H16ClNO4 Indomethacin 4.5 C19H17N3O4S2 Cephaloridine 3.2 C19H20N2O2 Phenylbutazone 4.5 C19H21N Protriptyline 8.2 C19H21NO3 Thebaine 15 6.05 C19H22N2O Cinchonine 1 5.85

2 9.92 C19H22N2O Cinchonidine 1 5.80

2 10.03 C19H22N2O2 Cupreine 6.57 C19H22O6 Gibberellic acid 4.0 C19H23N3O2 Ergometrinine 7.3 C19H23N3O2 Ergonovine 6.8 C20H14O4 Phenolphthalein 25 9.7 C20H21NO4 Papaverine 6.4 C20H23N Amitriptyline 9.4 C20H23N7O7 Folinic acid 1 3.1

2 4.8 3 10.4

C20H24N2O2 Quinine 1 25 8.52 2 25 4.13

C20H24N2O2 Quinidine 1 20 5.4 2 20 10.0

C20H26N2O2 Hydroquinine 5.33 C21H14Br4O5S Bromocresol Green 4.7 C21H16Br2O5S Bromocresol Purple 6.3 C21H18O5S CresolRed 8.3 C21H21NO6 Hydrastine 7.8 C21H22N2O2 Strychnine 25 8.26

a C21H23ClFNO2 Haloperidol 8.3 C21H31NO4 Furethidine 7.48 C21H35N3O7 Lisinopril 1 2.5

2 4.0 3 6.7 4 10.1

C22H18O4 o-Cresolphthalein 9.4 C22H22FN3O2 Droperidol 7.64 C22H23NO7 Noscapine 7.8 C22H25NO6 Colchicine 20 12.36 C22H25N3O Benzpiperylon 1 6.73

2 9.13 C22H33NO2 Atisine 12.2 C23H26N2O4 Brucine 1 6.04

2 11.07 C24H40O4 Deoxycholic acid 20 5.15 C24H40O5 Cholic acid 20 4.98 C25H29I2NO3 Amiodarone 25 6.56 C25H41NO9 Aconine 9.52 C26H43NO6 Glycocholic acid 4.4 C26H45NO7S Taurocholic acid 1.4 C27H28Br2O5S Bromothymol Blue 7.0 C27H38N2O4 Verapamil 8.6 C29H32O13 Etoposide 9.8 C29H40N2O4 Emetine 1 5.77

2 6.64 C30H23BrO4 Bromadiolone 21 4.04 C30H48O3 Oleanolic acid 2.52 C31H36N2O11 Novobiocin 1 4.3

2 9.1 C32H32O13S Teniposide 10.13 C33H40N2O9 Reserpine 6.6 C34H47NO11 Aconitine 5.88 C36H51NO11 Veratridine 9.54 C37H67NO13 Erythromycin 8.8 C43H58N4O12 Rifampin 1 1.7

2 7.9 C45H73NO15 Solanine 15 6.66 C46H56N4O10 Vincristine 5.4 C46H58N4O9 Vinblastine 1 5.4

2 7.4