REAL Database

The Synthetically-Accessible Part of Chemical Space for Discovery

Subset of the REadily AccessibLe Enamine Space, featuring more than 10B accessible small molecules which comply with Ro5 and Veber criteria.

Dataset size: 9.6B moleculesCluster nodes: 92,463

MQN descriptors tracked: 42

Open Nested Tmap

MQN descriptor distributions

42 charts updated from analytics exports

Each chart represents the distribution of the Enamine REAL molecules over MQN descriptors.

carbon

Range 11 – 26

18.98

Approx. mean

Median bin

fluorine

Range 0 – 4

0.43

Approx. mean

Median bin

chlorine

Range 0 – 2

0.09

Approx. mean

Median bin

bromine

Range 0 – 1

0.03

Approx. mean

Median bin

iodine

Range 0 – 0

Approx. mean

Median bin

sulfur

Range 0 – 2

0.25

Approx. mean

Median bin

phosphorus

Range 0 – 0

Approx. mean

Median bin

acyclic nitrogen

Range 0 – 4

1.39

Approx. mean

Median bin

cyclic nitrogen

Range 0 – 7

2.21

Approx. mean

Median bin

acyclic oxygen

Range 0 – 6

2.48

Approx. mean

Median bin

cyclic oxygen

Range 0 – 2

0.33

Approx. mean

Median bin

heavy atom count

Range 17 – 34

26.13

Approx. mean

Median bin

acyclic single bonds

Range 4 – 19

11.11

Approx. mean

Median bin

acyclic double bonds

Range 0 – 5

1.94

Approx. mean

Median bin

acyclic triple bonds

Range 0 – 1

0.09

Approx. mean

Median bin

cyclic single bonds

Range 3 – 21

11.24

Approx. mean

Median bin

cyclic double bonds

Range 0 – 11

3.84

Approx. mean

Median bin

cyclic triple bonds

Range 0 – 0

Approx. mean

Median bin

rotatable bond count

Range 2 – 10

6.2

Approx. mean

Median bin

H-bond acceptor sites

Range 3 – 16

9.23

Approx. mean

Median bin

H-bond acceptor atoms

Range 2 – 11

6.44

Approx. mean

Median bin

H-bond donor sites

Range 0 – 5

1.53

Approx. mean

Median bin

H-bond donor atoms

Range 0 – 4

1.46

Approx. mean

Median bin

negative charges

Range 0 – 1

0.02

Approx. mean

Median bin

positive charges

Range 0 – 1

0.02

Approx. mean

Median bin

acyclic monovalent nodes

Range 1 – 10

5.07

Approx. mean

Median bin

acyclic divalent nodes

Range 0 – 9

3.85

Approx. mean

Median bin

acyclic trivalent nodes

Range 0 – 6

2.36

Approx. mean

Median bin

acyclic tetravalent nodes

Range 0 – 2

0.25

Approx. mean

Median bin

cyclic divalent nodes

Range 2 – 17

8.97

Approx. mean

Median bin

cyclic trivalent nodes

Range 0 – 11

5.27

Approx. mean

Median bin

cyclic tetravalent nodes

Range 0 – 3

0.43

Approx. mean

Median bin

3-membered rings

Range 0 – 2

0.22

Approx. mean

Median bin

4-membered rings

Range 0 – 2

0.25

Approx. mean

Median bin

5-membered rings

Range 0 – 4

1.15

Approx. mean

Median bin

6-membered rings

Range 0 – 4

1.27

Approx. mean

Median bin

7-membered rings

Range 0 – 1

0.04

Approx. mean

Median bin

8-membered rings

Range 0 – 0

Approx. mean

Median bin

9-membered rings

Range 0 – 0

Approx. mean

Median bin

≥10 membered rings

Range 0 – 0

Approx. mean

Median bin

atoms shared by fused rings

Range 0 – 8

0.93

Approx. mean

Median bin

bonds shared by fused rings

Range 0 – 9

0.47

Approx. mean

Median bin

Cluster sizes

How many molecules per cluster?

Distribution of the 92,463 clusters by molecule count. Most clusters contain 50k–250k molecules.