Cluster 7:Libraries

• So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.
• So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B
• This excludes xREAL, which are ugly anyway.

• Last update: May 7, 2026

All - All

All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file.

• ChemSpace inStock 05-29
• Enamine inStock 05-29
• combine. FS5 05-29.
• Enamine S 11-25, 26-29
• Enamine M 11-23, 24,25,26,27,28,29

File	Size	mapped	unmapped -> arthor (%unique)	Comment
All_H05_29.smi	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
All_H30plus.smi	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

Chem-Space.com Freedom Space 5.0

• chemspace in stock.
• other chemspace libraries?

Collections (1+2+3 below)

File	Size	mapped	unmapped -> arthor (%unique)	Comment
FS5_H05_29-all.smi	5.614 B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
FS5_all.smi	56 B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

Rule of 5 (1)

File	Size	mapped	unmapped->arthor (%unique)	Comments
FS5_Ro5_H05-29.smi	955M	921.2M (96%)	33.8M (14.7M unique)	"only" 1 B "squeaky clean" molecules.
FS5_Ro5_H30-32.smi	1.728B	1.48B (85.6%)	248M (105M unique)
FS5_Ro5_H33-34.smi	1.40B	855M (61.2%)	542M (245M unique)
FS5_Ro5_H35-38.smi	920M	417M (45%)	503M (242M unique)	SW coverage gets poor here... Sent to NMS
Total	5.003 B

Beyond Rule of 5 (2)

File	Size	mapped	unmapped->arthor (unique)
FS5_BRo5_H12_29.smi	75.6M	73.5M (97.2%)	2.1M (1M unique)
FS5_BRo5_H30_36.smi	1.45B	700M (48%)	749.6M (348M unique)
FS5_BRo5_H37_41.smi	2.43B	474M (19.5%)	1.956B (983M unique)
FS5_BRo5_H42_60.smi	1.04B	70M (6.7%)	970M (xxxM unique)
Total	4.996 B

Fvn QQQ (3)

File	Size	mapped	unmapped->arthor (%unique)
FS5_F5fvn_H10_29.smi	100 B	90.9B (80.1)	19.1M (12.5M unique)
FS5_F5fvn_H30_34.smi	10 B	9B	XXXM. ()
FS5_F5fvn_H35_39.smi	1 B	900M	1.086B ( 770M unique)
FS5_F5fvn_H40_72.smi	1 B	900M	1.201B (955M unique)
Total (expected)	5 B

Enamine

Collections

File	Size	mapped	unmapped -> arthor (%unique)	Comment
REAL_stock.smi	5 M	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
REAL_H05_29-all.smi	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
REAL_all.smi	??? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

REAL S

File	Size	mapped	unmapped->arthor (unique)	Comments
S_H11_25.smi	2.150B	2.149B (99.95%)	1.13M (306.6K unique)
S_H26_29.smi	1.683B	1.668B (99.1%)	15.4M (5.2M unique)
S_30_50.smi	1.786B	1.647B (92.2%)	139M (60.0M unique)
Total	5.619 B	5.464 B	-	5.6B inexpensive from Enamine "S".

This is a HUGE improvement over previous versions, which had only 800 M x S.

REAL M HAC 05-29

Over 99% coverage in Smallworld upto HAC29

File	Size	mapped	unmapped(arthor)
M_H11_23.smi	3.037 B	3.0365 B (99.97%)	546K (193K unique)
M_H24.smi	2.702 B	2.700B (99.92%)	2.1M (552K unique)
M_H25.smi	4.328 B	4.318 B (99.77%)	10.1M (1.96M unique)
M_H26.smi	6.108 B	6.067B (99.32%)	41.1M (5.96M unique)
M_H27.smi	7.522B	7.412B (99.8%)	110.8M (13.4M unique)
M_H28.smi	8.079B	7.99B??	186.4M (22.3M unique)
M_H29.smi	7.704B	7.69B??	10.1M (552K unique)
Total (est)	39.48B	38.5B??

REAL M (HAC 30+)

Coverage in Smallworld anon falls off sharply after HAC30

File	Size	mapped	unmapped->arthor (#unique)
M_H30.smi	6.891B	??	502.1M (54.2M unique)
M_H31.smi	6.245B	90M	10M
M_H32.smi	5.959B	90M	10M. runs
M_H33.smi	5.610B	90M	10M
M_H34.smi	5.126B	90M	10M
M_H35.smi	4.486B	90M	10M
M_H36.smi	3.751B	90M	10M
M_H37.smi	3.012B	90M	10M
M_H38.smi	2.341B	90M	10M
M_H39.smi	1.775B	90M	10M
M_H40_41.smi	2.268B	1.317B (58.1%)	950.9M (235.7M unique).
M_H42_65.smi	1.893B	90M	725.6M (# unique 40.5B)
Total	51B

WuXi

Collections

File	Size	mapped	unmapped -> arthor (%unique)	Comment
WuXi_stock	5 M	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_H05_29	5 M	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_H30_70	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_all.smi	??? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

GalaXi

File	Size	mapped	unmapped -> arthor (%unique)	Comment
WuXi_Ph1_HAC05-29	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_Ph2_HAC05_29	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_Ph3_HAC05-29	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_Ph1_HAC30_70	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_Ph2_HAC30_70	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
WuXi_Ph3_HAC30_70	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
Total (est)	?? B est.

XtalPi

File	Size	mapped	unmapped -> arthor (%unique)	Comment
Phase1 05	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
All_H30plus.smi	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

OnePot

File	Size	mapped	unmapped -> arthor (%unique)	Comment
Phase1 05	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
All_H30plus.smi	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

KzChBr

File	Size	mapped	unmapped -> arthor (%unique)	Comment
Phase1 05	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
All_H30plus.smi	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

MolPort

File	Size	mapped	unmapped -> arthor (%unique)	Comment
Phase1 05	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
All_H30plus.smi	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated

Stock

File	Size	mapped	unmapped -> arthor (%unique)	Comment
Small_vendors_H05_29	??? B	5.559 B (99.0 %)	55M (23.2M unique)	100% enumeration to HAC29
Small_vendors_H30_H99	?? B est.	55 B(99%) est	248M (UNK unique)	from HAC30 and beyond, not all enumerated