1 
LeadLike
Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):37433748.

6053287

20140929 
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7

Overview
Basic

SMILES
SDF
MOL2
Flexibase

2 
FragmentLike
Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):987

847909

20150204 
p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5

Overview
Basic

SMILES
SDF
MOL2
Flexibase

3 
DrugLike
Lipinski, J Pharmacol Toxicol Methods. 2000 JulAug;44(1):23549.

17900742

20141124 
p.mwt <= 500 and p.mwt >= 150 and p.xlogp <= 5 and p.rb <=7 and p.psa < 150 and p.n_h_donors <= 5 and p.n_h_acceptors <= 10

Overview
Basic

SMILES
SDF
MOL2
Flexibase

6 
All Purchasable
Purchasable chemical space

22724825

20141128 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

7 
Shards
Type I binding sites

635159

20140516 
p.mwt < 190

Overview
Basic

SMILES
SDF
MOL2
Flexibase

9 
Om
Really everything, even molecules in no catalog, SMILES only

0

20130904 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

10 
Everything
All public molecules in ZINC, including around 1M compounds not in subset #6 that may not be available commercially

42271452

20141124 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

11 
Clean Leads
As Subset #1, but without 'yuck' compounds.

4591276

20140925 
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7

Overview
Basic

SMILES
SDF
MOL2
Flexibase

12 
Clean Fragments
As Subset #2, but without 'yuck' compounds.

1611889

20140924 
p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5

Overview
Basic

SMILES
SDF
MOL2
Flexibase

13 
Clean DrugLike
As Subset #3, but without 'yuck' compounds.

13195609

20131105 
p.mwt <= 500 and p.mwt >= 150 and p.xlogp <= 5 and p.rb <=7 and p.psa < 150 and p.n_h_donors <= 5 and p.n_h_acceptors <= 10

Overview
Basic

SMILES
SDF
MOL2
Flexibase

16 
All Clean
As Subset #6, but without 'yuck' compounds.

16403865

20131218 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

17 
Clean Shards
Type I binding sites

325950

20141124 
p.mwt < 190

Overview
Basic

SMILES
SDF
MOL2
Flexibase

21 
Leads Now
Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):37433748.

3687621

20140625 
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7

Overview
Basic

SMILES
SDF
MOL2
Flexibase

22 
Frags Now
Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):987

704041

20150204 
p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5

Overview
Basic

SMILES
SDF
MOL2
Flexibase

23 
Drugs Now
Lipinski, J Pharmacol Toxicol Methods. 2000 JulAug;44(1):23549.

10639555

20141124 
p.mwt <= 500 and p.mwt >= 150 and p.xlogp <= 5 and p.rb <=7 and p.psa < 150 and p.n_h_donors <= 5 and p.n_h_acceptors <= 10

Overview
Basic

SMILES
SDF
MOL2
Flexibase

26 
All Now
Immediately purchasable chemical space

12782590

20140501 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

27 
Shards Now
Type I binding sites

424775

20140924 
p.mwt < 190

Overview
Basic

SMILES
SDF
MOL2
Flexibase

41 
Boutique Leads
Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):37433748.

5114169

20121224 
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7

Overview
Basic

SMILES
SDF
MOL2
Flexibase

42 
Boutique Frags
Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):987

2755555

20131108 
p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5

Overview
Basic

SMILES
SDF
MOL2
Flexibase

43 
Boutique Drugs
Lipinski, J Pharmacol Toxicol Methods. 2000 JulAug;44(1):23549.

10292210

20121127 
p.mwt <= 500 and p.mwt >= 150 and p.xlogp <= 5 and p.rb <=7 and p.psa < 150 and p.n_h_donors <= 5 and p.n_h_acceptors <= 10

Overview
Basic

SMILES
SDF
MOL2
Flexibase

46 
All Boutique
Purchasable chemical space, no price limit

12217845

20121127 

Overview
Basic

SMILES
SDF
MOL2
Flexibase

47 
Boutique Shards
Type I binding sites, expensive only

80698

20131108 
p.mwt < 190

Overview
Basic

SMILES
SDF
MOL2
Flexibase
