Example molecules

A set of 42 molecules is stored in the sub-directory 'molecules' of the zip file that can be downloaded here: http://www.talete.mi.it/products/dragon_data.zip. This set of molecules is provided in different multiple structure files generated by different chemical drawing softwares :

.cml (Chemical Markup Language)

.hin (HyperChem)

.mmd (MacroModel)

.mol (Trypos)

.mol2 (Trypos)

.sdf (MDL)

.smi (SMILES)

 

In the same directory the file 42_molecules_external_variables.txt is also provided. In this file there are three physico-chemical properties (melting point, boiling point and logP) and 2 categorical variables (ClassA and ClassB) of the 42 molecules. The list of the 42 molecules and their properties is shown below.

 

ID

Filename

Name

mp

bp

logP

ClassA

ClassB

1

M01.hin

methane

-182.4

-161.5

1.09

alkanes

acyclic

2

M02.hin

ethane

-182.8

-88.6

1.81

alkanes

acyclic

3

M03.hin

propane

-187.6

-42.1

2.36

alkanes

acyclic

4

M04.hin

n-butane

-138.2

-0.5

2.89

alkanes

acyclic

5

M05.hin

n-pentane

-129.7

36.0

3.39

alkanes

acyclic

6

M06.hin

n-hexane

-95.3

68.7

3.90

alkanes

acyclic

7

M07.hin

isobutane

-138.3

-11.7

2.76

alkanes

acyclic

8

M08.hin

neopentane

-16.6

9.4

3.11

alkanes

acyclic

9

M09.hin

2-methylpentane

-153.7

60.2

3.21

alkanes

acyclic

10

M10.hin

cis-2-butene

-105.5

0.8

2.33

unsatured

acyclic

11

M11.hin

trans-2-butene

-105.5

0.8

2.33

unsatured

acyclic

12

M12.hin

2-butyne

-32.3

26.9

1.46

unsatured

acyclic

13

M13.hin

cyclopropane

-127.4

-32.8

1.72

cycloalkanes

cyclic

14

M14.hin

cyclobutane

-90.6

12.6

2.19

cycloalkanes

cyclic

15

M15.hin

cyclopentane

-93.8

49.3

3.00

cycloalkanes

cyclic

16

M16.hin

cyclohexane

6.6

80.7

3.44

cycloalkanes

cyclic

17

M17.hin

cyclohexanone

-31.0

155.4

0.81

ketones

cyclic

18

M18.hin

benzene

5.5

80.0

2.13

aromatics

cyclic

19

M19.hin

toluene

-94.9

110.6

2.73

aromatics

cyclic

20

M20.hin

phenol

40.9

181.8

1.46

aromatics

cyclic

21

M21.hin

benzoic acid

122.4

249.2

1.87

aromatics

cyclic

22

M22.hin

aniline

-6.0

184.1

0.90

aromatics

cyclic

23

M23.hin

nitrobenzene

5.7

210.8

1.85

aromatics

cyclic

24

M24.hin

fluorobenzene

-42.2

84.7

2.27

aromatics

cyclic

25

M25.hin

chlorobenzene

-45.2

131.7

2.84

aromatics

cyclic

26

M26.hin

bromobenzene

-30.6

156.0

2.99

aromatics

cyclic

27

M27.hin

iodobenzene

-31.3

188.4

3.25

aromatics

cyclic

28

M28.hin

benzamide

129.1

290.0

0.64

aromatics

cyclic

29

M29.hin

naphthalene

80.2

217.9

3.30

aromatics

cyclic

30

M30.hin

anthracene

215.0

339.9

4.45

aromatics

cyclic

31

M31.hin

pyrrole

-23.4

129.7

0.75

heterocyclics

cyclic

32

M32.hin

furan

-85.6

31.5

1.34

heterocyclics

cyclic

33

M33.hin

thiophene

-39.4

84.0

1.81

heterocyclics

cyclic

34

M34.hin

purine

216.5

344.5

-0.37

heterocyclics

cyclic

35

M35hin

dibenzofuran

86.5

287.0

4.17

heterocyclics

cyclic

36

M36.hin

ethanol

-114.1

78.2

-0.31

alcohols

acyclic

37

M37.hin

trifluoro-ethanol

-43.5

74.0

0.41

alcohols

acyclic

38

M38.hin

2-amino-ethanol

10.5

171.0

-1.31

alcohols

acyclic

39

M39.hin

1-propanol

-126.1

97.2

0.25

alcohols

acyclic

40

M40.hin

2-propanone

-98.3

55.5

-0.24

ketones

acyclic

41

M41.hin

2-propanol

-89.5

82.3

0.05

alcohols

acyclic

42

M42.hin

2-propylamine

-95.1

31.7

0.26

amines

acyclic