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95100350
 
#1

Molport BB: MolPort-038-387-302
Squarix: AS079
ref: mol2, SDF, SMILES, flexibase
6.02,11.66,-50.92,1,5,-1, 364.421, 9
2583296
 
#2

AK Scientific: 1334AD
Molport BB: MolPort-038-387-492
Squarix: AS060
ref: mol2, SDF, SMILES, flexibase
5.95,12.49,-55.85,1,5,-1, 374.416, 5

Similar to: 32099097, 32099098, 38528654,
95100349
 
#3

Molport BB: MolPort-038-387-228
Squarix: AL022
ref: mol2, SDF, SMILES, flexibase
5.96,6.5,-8.42,1,4,0, 257.374, 10
95100348
 
#4

Molport BB: MolPort-038-387-227
Squarix: AL021
ref: mol2, SDF, SMILES, flexibase
5.46,5.72,-8.48,1,4,0, 243.347, 9
95100347
 
#5

Molport: MolPort-022-432-741
Molport BB: MolPort-022-432-741
Squarix: AL020
ref: mol2, SDF, SMILES, flexibase
4.95,4.94,-8.47,1,4,0, 229.32, 8
95100346
 
#6

Molport BB: MolPort-038-387-226
Squarix: AL018
ref: mol2, SDF, SMILES, flexibase
4.43,4.71,-8.75,1,4,0, 227.304, 8
2583295
 
#7

AK Scientific: 4563AD
BOC Sciences BB: 148257-06-1
ChemBridge BuildingBlocks: 4050879
Molport BB: MolPort-038-387-267
Squarix: AS059...15 total

ref: mol2, SDF, SMILES, flexibase
3.79,5.13,-55.21,1,5,-1, 252.29, 4

Similar to: 2583297, 32098931, 32098932, 34555424, ... 5 in total.
401627
 
#8

eMolecules: 36558746
Molport: MolPort-002-054-036
Acros Organics: 26568
American Custom Chemicals Corp.: BOR0004083
Ark Pharm Building Blocks: AK137135...33 total

ref: mol2, SDF, SMILES, flexibase
0.07,2.48,-34.85,3,3,0, 155.197, 1

Similar to: 12405107, 12953398, 12953404, 26480754, 26480762, ... 7 in total.
39093874
 
#9

Chemstep: 52283
Molport BB: MolPort-004-785-371
Squarix: AL024
TimTec: SBB116975
Alfa Chemistry (Depleted): ACM644991424...11 total

ref: mol2, SDF, SMILES, flexibase
4.13,3.77,-8.55,1,4,0, 215.293, 6

Similar to: 34619937, 32099048, 32099049,
32099049
 
#10

Molport BB: MolPort-002-054-293
Squarix: AL023
Synblock: AB45062
Tractus: TRA0094062
BioBlocks BB (Depleted): AA313...10 total

ref: mol2, SDF, SMILES, flexibase
4.71,4.54,-9.94,1,4,0, 229.32, 6

Similar to: 34619937, 39093874, 32099048,
59406113
 
#11

Molport: MolPort-022-441-125
Molport BB: MolPort-022-441-125
Squarix: AL019
PubChem: 20216024
SureChEMBL: SCHEMBL3386138...5 total

ref: mol2, SDF, SMILES, flexibase
4.45,4.16,-8.42,1,4,0, 215.293, 7
34268190
 
#12

Squarix: ME014
PubChem: 14310478
ref: mol2, SDF, SMILES, flexibase
-0.91,-5.2,-16.14,5,10,0, 311.298, 4
lo: mol2, SDF, SMILES, flexibase
-0.91,-4.29,-34.71,6,10,1, 312.306, 4
34268189
 
#13

Squarix: ME014
PubChem: 14310478
ref: mol2, SDF, SMILES, flexibase
-0.91,-5.33,-15.31,5,10,0, 311.298, 4
lo: mol2, SDF, SMILES, flexibase
-0.91,-4.41,-34.35,6,10,1, 312.306, 4
34268188
 
#14

Squarix: ME014
PubChem: 14310478
ref: mol2, SDF, SMILES, flexibase
-0.91,-4.34,-17.02,5,10,0, 311.298, 4
lo: mol2, SDF, SMILES, flexibase
-0.91,-3.43,-35.11,6,10,1, 312.306, 4
34268187
 
#15

Squarix: ME014
PubChem: 14310478
ref: mol2, SDF, SMILES, flexibase
-0.91,-3.79,-16.67,5,10,0, 311.298, 4
lo: mol2, SDF, SMILES, flexibase
-0.91,-2.88,-36.06,6,10,1, 312.306, 4
83811595
 
#16

Molport BB: MolPort-038-387-582
Squarix: LA047
ref: mol2, SDF, SMILES, flexibase
2.78,6.38,-10,0,4,0, 239.315, 2
83811594
 
#17

Molport BB: MolPort-038-387-563
Squarix: LA009
PubChem: 68818340
SureChEMBL: SCHEMBL3862997
ref: mol2, SDF, SMILES, flexibase
1.50,1.78,-6.84,1,2,0, 139.198, 0
4758480
 
#18

Squarix: ME013
ChEMBL12: CHEMBL1513356
ChEMBL19: CHEMBL1513356
ChemDB: 5043065
Collaborative Drug Discovery: 47189...7 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-6.15,-16.2,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
4758479
 
#19

Squarix: ME013
ChEMBL12: CHEMBL1513356
ChEMBL19: CHEMBL1513356
ChemDB: 5043065
Collaborative Drug Discovery: 47189...7 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-6.27,-15.39,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
4758478
 
#20

Squarix: ME013
ChEMBL12: CHEMBL1513356
ChEMBL19: CHEMBL1513356
ChemDB: 5043065
Collaborative Drug Discovery: 47189...9 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-5.29,-17.21,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
4758477
 
#21

Squarix: ME013
ChEMBL12: CHEMBL1513356
ChEMBL19: CHEMBL1513356
ChemDB: 5043065
Collaborative Drug Discovery: 47189...9 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-4.74,-16.82,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
34464149
 
#22

ChemMol: 30116160, 44011752
AK Scientific: 6398AA
American Custom Chemicals Corp.: CHM0068632
APIChem: AC-23795
Ark Pharm Building Blocks: AK-43925...24 total

ref: mol2, SDF, SMILES, flexibase
1.90,5.5,-7.89,1,4,0, 249.31, 6

Similar to: 38765825, 38765828, 21997607, 21997611, ... 4 in total.
34464150
 
#23

Ark Pharm Building Blocks: AK-43935
Squarix: AL016
Tractus: TRA0161516
PubChem: 15087934, 11064799
SureChEMBL: SCHEMBL5460811...7 total

ref: mol2, SDF, SMILES, flexibase
1.90,5.42,-8.22,1,4,0, 249.31, 6

Similar to: 38765825, 38765828, 21997607, 21997611, ... 4 in total.
59406115
 
#24

Molport: MolPort-022-441-125
Molport BB: MolPort-022-441-125
Squarix: AL019
PubChem: 20216024
SureChEMBL: SCHEMBL3378240...6 total

ref: mol2, SDF, SMILES, flexibase
4.45,4.24,-8.21,1,4,0, 215.293, 7
32099048
 
#25

Molport BB: MolPort-002-054-293
Squarix: AL023
Synblock: AB45062
Tractus: TRA0094062
BioBlocks BB (Depleted): AA313...11 total

ref: mol2, SDF, SMILES, flexibase
4.71,4.53,-7.79,1,4,0, 229.32, 6

Similar to: 32099049, 34619937, 39093874,
34619937
 
#26

Chemstep: 52283, 52331
Molport BB: MolPort-004-785-371
Squarix: AL024
Alfa Chemistry (Depleted): ACM644991424
BioBlocks BB (Depleted): AA600...11 total

ref: mol2, SDF, SMILES, flexibase
4.13,3.76,-7.45,1,4,0, 215.293, 6

Similar to: 39093874, 32099048, 32099049,
1433282
 
#27

ChemMol: 44007529
AK Scientific: 0694AB
Angene Building Blocks: AGN-PC-0K69DV
Anward: ANW-24277
Apexmol Building Blocks: AM85662...26 total

ref: mol2, SDF, SMILES, flexibase
1.69,6.16,-9.56,0,3,0, 175.187, 3
1436089
 
#28

ChemMol: 44007689, 30108384
AK Scientific: 7468AB
Aldrich CPR: PH003567|ALDRICH
Angene Building Blocks: AGN-PC-0K6A46
Anward: ANW-31552...23 total

ref: mol2, SDF, SMILES, flexibase
1.71,6.32,-9.55,0,3,0, 175.187, 3

Similar to: 52233068, 52233071, 52233085, 52233088, ... 4 in total.
1433275
 
#29

ChemMol: 44034015
Molport: MolPort-000-004-528
AK Scientific: W6741
Angene Building Blocks: AGN-PC-0K69DU
Anward: ANW-49053...32 total

ref: mol2, SDF, SMILES, flexibase
1.73,6.33,-9.42,0,3,0, 175.187, 3

Similar to: 34883434, 34883435,
388120
 
#30

ChemMol: 98000291, 1200128
eMolecules: 479349
Molport: MolPort-001-768-804
Acros Organics: 15257
AK Scientific: X2656...53 total

ref: mol2, SDF, SMILES, flexibase
1.61,5.89,-11.07,0,2,0, 142.161, 1
19280260
 
#31

eMolecules: 6194996
Molport: MolPort-004-317-174
AK Scientific: 8392AA
Anward: ANW-64845
Ark Pharm Building Blocks: AK103384...25 total

ref: mol2, SDF, SMILES, flexibase
1.63,6.04,-11.92,0,2,0, 142.161, 1
403450
 
#32

Alfa-Aesar: H54112
Anward: ANW-38865
Chembo Pharma: KB-191201
ChemDiv: 0053-0010
Combi-Blocks: CA-5445...24 total

ref: mol2, SDF, SMILES, flexibase
1.66,4.13,-11.93,0,2,0, 142.161, 1

Similar to: 34380739,
1721045
 
#33

ChemMol: 44013119
A&J Pharmtech: AJ-00714
Angene Building Blocks: AGN-PC-0JP5LW
Anward: ANW-56631
Ark Pharm Building Blocks: AK101144...36 total

ref: mol2, SDF, SMILES, flexibase
0.59,0.74,-2.64,1,1,0, 84.118, 0

Similar to: 34478403, 39223838, 39223840, 39249298, ... 4 in total.
391476
 
#34

Aldrich CPR: S97374|ALDRICH, S618861|ALDRICH
Molport BB: MolPort-001-814-269
Squarix: CP004
TimTec: ST50444913
BindingDB.org: 91371...10 total

ref: mol2, SDF, SMILES, flexibase
3.51,0.24,-5.89,1,2,0, 278.351, 2
391475
 
#35

Aldrich CPR: S97374|ALDRICH, S618861|ALDRICH
Molport BB: MolPort-001-814-269
Squarix: CP004
TimTec: ST50444913
BindingDB.org: 91371...10 total

ref: mol2, SDF, SMILES, flexibase
3.51,0.53,-6.23,1,2,0, 278.351, 2
391474
 
#36

Aldrich CPR: S97374|ALDRICH, S618861|ALDRICH
Molport BB: MolPort-001-814-269
Squarix: CP004
TimTec: ST50444913
BindingDB.org: 91371...10 total

ref: mol2, SDF, SMILES, flexibase
3.51,0.69,-6.56,1,2,0, 278.351, 2
391473
 
#37

Aldrich CPR: S618861|ALDRICH, S97374|ALDRICH
Molport BB: MolPort-001-814-269
NCI Plated 2007: 11511
Squarix: CP004
TimTec: ST50444913...11 total

ref: mol2, SDF, SMILES, flexibase
3.51,0.41,-6.16,1,2,0, 278.351, 2
1757671
 
#38

Molport BB: MolPort-038-387-539
Squarix: CP005
ChemDB: 5199463
PubChem: 313334
SureChEMBL: SCHEMBL5027310...5 total

ref: mol2, SDF, SMILES, flexibase
4.56,2.67,-5.99,0,1,0, 262.352, 2

Similar to: 5179778, 31720348, 31720350, 34336654, ... 4 in total.
1757668
 
#39

Molport BB: MolPort-038-387-539
Squarix: CP005
ChemDB: 5199463
PubChem: 313334
SureChEMBL: SCHEMBL5027310...5 total

ref: mol2, SDF, SMILES, flexibase
4.56,2.74,-5.92,0,1,0, 262.352, 2

Similar to: 5179778, 31720348, 31720350, 34336654, ... 4 in total.
1757670
 
#40

Molport BB: MolPort-038-387-539
Squarix: CP005
ChemDB: 5199463
PubChem: 313334
SureChEMBL: SCHEMBL5027310...5 total

ref: mol2, SDF, SMILES, flexibase
4.56,11.49,-6.37,0,1,0, 262.352, 2

Similar to: 5179778, 31720348, 31720350, 34336654, ... 4 in total.
1672225
 
#41

ChemMol: 30115701
eMolecules: 973285
AK Scientific: X3237
Angene Building Blocks: AGN-PC-0JLBRL
Anward: ANW-49165...46 total

ref: mol2, SDF, SMILES, flexibase
0.11,-3.66,-9.08,2,3,0, 128.127, 2

Similar to: 33821308, 39260402,
391273
 
#42

eMolecules: 1124747
Molport: MolPort-001-846-824
Scientific Exchange (make on demand): POD_98/0212
AKOS: AKOS001045226
Aldrich CPR: S53865|ALDRICH...26 total

ref: mol2, SDF, SMILES, flexibase
2.11,3.32,-10.63,1,4,0, 251.307, 4

Similar to: 37054493,
3851520
 
#43

AKOS: AKOS004909813
MolMall (formerly Molecular Diversity Preservation International): 19590, 9504
Molport BB: MolPort-003-664-524
Squarix: FU003
Otava (Virtual): 4537148...8 total

ref: mol2, SDF, SMILES, flexibase
2.33,-3.25,-10.82,1,4,0, 265.334, 4
63721
 
#44

eMolecules: 708534
Molport: MolPort-000-875-659
Scientific Exchange: T-090122
AKOS: AKOS000665520
Aldrich CPR: S606863|ALDRICH...30 total

ref: mol2, SDF, SMILES, flexibase
2.10,-1.46,-9.1,2,4,0, 216.24, 3
15219962
 
#45

Squarix: FU008
ref: mol2, SDF, SMILES, flexibase
4.97,12.02,-10.88,0,5,0, 336.343, 8
3279385
 
#46

eMolecules: 3154343
Molport: MolPort-004-415-251
Scientific Exchange (make on demand): H-047086
AKOS: AKOS001042353
Enamine: Z31407850...19 total

ref: mol2, SDF, SMILES, flexibase
0.12,1.63,-7.97,1,3,0, 139.154, 2

Similar to: 8701494, 39248791, 1529539,
389984
 
#47

eMolecules: 677350
Molport: MolPort-001-541-985
Scientific Exchange (make on demand): Q-061345
AKOS: AKOS003284482
Aldrich CPR: R813567|ALDRICH...22 total

ref: mol2, SDF, SMILES, flexibase
2.11,0.75,-7.19,1,3,0, 181.235, 3

Similar to: 6334315, 36757546, 36757547, 44808740, 44808741, ... 5 in total.
4012873
 
#48

eMolecules: 643334
Molport: MolPort-001-839-760
Scientific Exchange (make on demand): Z-052963
AKOS: AKOS000525482
Aldrich CPR: R523437|ALDRICH...21 total

ref: mol2, SDF, SMILES, flexibase
3.34,6.68,-6.8,1,3,0, 259.349, 3

Similar to: 13139391,
146633
 
#49

eMolecules: 610442
Molport: MolPort-001-494-391
Scientific Exchange (make on demand): R-077362
AKOS: AKOS000604319
Aldrich CPR: R179698|ALDRICH...31 total

ref: mol2, SDF, SMILES, flexibase
1.79,4.75,-8.45,1,3,0, 201.225, 3
39093539
 
#50

Chembo Pharma: KB-285334
Chemstep: 52049
Squarix: FU022
PubChem: 45092108
SureChEMBL: SCHEMBL3028012...7 total

ref: mol2, SDF, SMILES, flexibase
2.01,3.88,-5.84,1,4,0, 211.261, 4
6645970
 
#51

Scientific Exchange (make on demand): M-897829
Chembo Pharma: KB-285256
Chemstep: 51471
Molport BB: MolPort-004-784-728
Squarix: FU023...15 total

ref: mol2, SDF, SMILES, flexibase
1.79,3.07,-5.89,1,4,0, 197.234, 4

Similar to: 5951942, 1666704,
160343
 
#52

ChemMol: 30103176, 44027230, 44003099, 1032929, 96706404
eMolecules: 889530
Molport: MolPort-001-763-719
A&J Pharmtech: AJ-01379
Acros Organics: 43639...70 total

ref: mol2, SDF, SMILES, flexibase
1.85,0.87,-5.88,1,2,0, 220.997, 0
lo: mol2, SDF, SMILES, flexibase
1.85,1.18,-32.16,2,2,1, 222.005, 0
160332
 
#53

ChemMol: 44030134, 1032928
eMolecules: 479401
Molport: MolPort-001-763-710
AK Scientific: W4679
AKOS: AKOS015856287...46 total

ref: mol2, SDF, SMILES, flexibase
1.91,1.48,-5.86,1,2,0, 235.024, 0
lo: mol2, SDF, SMILES, flexibase
1.91,1.77,-28.73,2,2,1, 236.032, 0
400276
 
#54

Chembo Pharma: KB-242288
Mcule: MCULE-1487478304
Molport BB: MolPort-001-816-526
Sigma Aldrich (Building Blocks): 633496|ALDRICH
Squarix: HC003...13 total

ref: mol2, SDF, SMILES, flexibase
4.52,-0.96,-4.5,1,1,0, 296.107, 1

Similar to: 4257632, 32256686, 39119062,
160642
 
#55

AK Scientific: Z4387
Aldrich CPR: S450014|ALDRICH
Angene Building Blocks: AGN-PC-0JKCRO
Anward: ANW-59131
Apexmol Building Blocks: AM20030301...30 total

ref: mol2, SDF, SMILES, flexibase
3.91,-1.33,-5.17,1,1,0, 270.069, 0
3953290
 
#56

ChemMol: 96706469, 51502460
A&J Pharmtech: AJ-01500
Adesis: 2-636
AK Scientific: 4532AD
Aldrich CPR: PH009991|ALDRICH...25 total

ref: mol2, SDF, SMILES, flexibase
3.28,-3.66,-5.14,1,2,0, 346.893, 0
lo: mol2, SDF, SMILES, flexibase
3.28,-3.47,-27.24,2,2,1, 347.901, 0

Similar to: 3953291,
348083
 
#57

ChemMol: 51502484, 44025171
eMolecules: 652401
Molport: MolPort-000-003-001
AK Scientific: W7709
AKOS: AKOS015835829...40 total

ref: mol2, SDF, SMILES, flexibase
2.73,-3.37,-6.09,1,2,0, 252.893, 0
4262580
 
#58

eMolecules: 716121
Molport: MolPort-000-000-513
Acros Organics: 33583
Aldrich CPR: T191981|ALDRICH
Ark Pharm Building Blocks: AK129182...23 total

ref: mol2, SDF, SMILES, flexibase
0.55,0.37,-8.12,1,2,0, 111.144, 0

Similar to: 4262581, 26259480, 26259484, 26259491, 26259499, ... 13 in total.
4262583
 
#59

eMolecules: 716123
Molport: MolPort-020-349-455
Acros Organics: 33584
Aldrich CPR: T281948|ALDRICH
Ark Pharm Building Blocks: AK131021...23 total

ref: mol2, SDF, SMILES, flexibase
1.05,0.9,-6.89,1,2,0, 125.171, 0

Similar to: 4262584, 34605899, 34610496, 34610497, 39038789, ... 14 in total.
26259480
 
#60

eMolecules: 40335731
Molport: MolPort-020-966-523
Enamine Building Blocks: EN300-101043
Molport BB: MolPort-038-387-557
Ryan Scientific BB: 047-73834...11 total

ref: mol2, SDF, SMILES, flexibase
1.56,1.49,-6.16,1,2,0, 139.198, 0

Similar to: 2387067, 4262579, 4262580, 4262581, ... 4 in total.
1733340
 
#61

Molport: MolPort-023-169-406
Enamine Building Blocks: EN300-103615
Molport BB: MolPort-023-169-406, MolPort-038-387-558
Ryan Scientific BB: 047-74868
Squarix: LA004...17 total

ref: mol2, SDF, SMILES, flexibase
2.06,-2.45,-6.21,1,2,0, 153.225, 0

Similar to: 1733341, 1733342, 44256816, 44256820, ... 5 in total.
1733344
 
#62

Squarix: LA005
BioBlocks BB (Depleted): AA084
Collaborative Drug Discovery: 1348343
PubChem: 55299738, 12284945
SureChEMBL: SCHEMBL14007609...7 total

ref: mol2, SDF, SMILES, flexibase
0.91,1.92,-7.25,1,2,0, 137.182, 0

Similar to: 4262075, 12405111, 12405112, 31723413, 34448097, ... 11 in total.
8100982
 
#63

NCI Plated 2007: 194648
Squarix: LA006
Synblock: AB03866
PubChem: 68030409, 68030401, 58679452
SureChEMBL: SCHEMBL10083600...9 total

ref: mol2, SDF, SMILES, flexibase
0.89,1.65,-8.92,1,2,0, 135.166, 0

Similar to: 8100983, 32098934, 36072246,
32098934
 
#64

Molport BB: MolPort-006-170-441
Squarix: LA006
BioBlocks BB (Depleted): AA085
Collaborative Drug Discovery: 1348344
PubChem: 58679452...11 total

ref: mol2, SDF, SMILES, flexibase
0.89,1.72,-7.88,1,2,0, 135.166, 0

Similar to: 36072246, 1733338, 4262076, 8100982, 8100983, ... 5 in total.
160487
 
#65

eMolecules: 739885
Molport: MolPort-001-763-842
AK Scientific: 6817AD
Aldrich CPR: T173991|ALDRICH
KeyOrganics: TS-01629...27 total

ref: mol2, SDF, SMILES, flexibase
0.56,1.04,-6.77,1,2,0, 123.155, 0

Similar to: 39375381,
31716305
 
#66

Aldrich CPR: T299340|ALDRICH
Molport BB: MolPort-038-387-568
Squarix: LA016
ChEMBL12: CHEMBL180602
ChEMBL19: CHEMBL180602...14 total

ref: mol2, SDF, SMILES, flexibase
1.58,1.15,-6.29,1,2,0, 151.209, 0

Similar to: 33849011, 44256756, 44256760, 44256764, 44256768, ... 11 in total.
59432496
 
#67

Squarix: LA017
PubChem: 20224859
SureChEMBL: SCHEMBL10846753
Enamine BB Make on Demand: BBV-39178114
UORSY BB Make-on-demand: BBV-39178114...5 total

ref: mol2, SDF, SMILES, flexibase
2.49,3.03,-7.6,1,2,0, 155.241, 5
59432497
 
#68

Squarix: LA017
PubChem: 20224859
SureChEMBL: SCHEMBL10846753
Enamine BB Make on Demand: BBV-39178114
UORSY BB Make-on-demand: BBV-39178114...5 total

ref: mol2, SDF, SMILES, flexibase
2.49,3.03,-7.6,1,2,0, 155.241, 5
5839554
 
#69

Squarix: LA020
Tetrahedron Building Blocks: TS32013
BOC Sciences BB (Depleted): 22937-03-7
ChemDB: 7649314
PubChem: 66909973...16 total

ref: mol2, SDF, SMILES, flexibase
0.98,-2.01,-7.16,1,2,0, 113.16, 2

Similar to: 6042396, 6042493, 41987265, 41987268, 44256748, ... 6 in total.
5842885
 
#70

Squarix: LA020
Tetrahedron Building Blocks: TS32013
BOC Sciences BB (Depleted): 22937-03-7
ChemDB: 7649314
PubChem: 66909952...19 total

ref: mol2, SDF, SMILES, flexibase
0.98,-2.71,-7.61,1,2,0, 113.16, 2

Similar to: 6042396, 6042493, 41987265, 41987268, 44256748, ... 6 in total.
34140237
 
#71

Squarix: LA022
Tetrahedron Building Blocks: TS32020
PubChem: 13741596, 13741595
SureChEMBL: SCHEMBL14028664
Enamine BB Make on Demand: BBV-39151835...7 total

ref: mol2, SDF, SMILES, flexibase
0.66,0.41,-7.28,1,2,0, 113.16, 1

Similar to: 38220189, 38220190, 44256748, 44256752, ... 4 in total.
34140238
 
#72

Squarix: LA022
Tetrahedron Building Blocks: TS32020
PubChem: 13741595
SureChEMBL: SCHEMBL14028664
Enamine BB Make on Demand: BBV-39151835...6 total

ref: mol2, SDF, SMILES, flexibase
0.66,0.89,-7.47,1,2,0, 113.16, 1

Similar to: 38220189, 38220190,
44256788
 
#73

Enamine Building Blocks: EN300-201793
Rare Chemicals: ALCA0049
Squarix: LA023
PubChem: 21197714
SureChEMBL: SCHEMBL7385153...7 total

ref: mol2, SDF, SMILES, flexibase
1.34,2.92,-8.93,1,2,0, 161.204, 2

Similar to: 38995728,
38995728
 
#74

Enamine Building Blocks: EN300-201793
Rare Chemicals: ALCA0049
Squarix: LA023
PubChem: 21197714, 10534985
SureChEMBL: SCHEMBL7385153...9 total

ref: mol2, SDF, SMILES, flexibase
1.34,2.92,-8.91,1,2,0, 161.204, 2

Similar to: 44256788,
2577477
 
#75

eMolecules: 1885249
Molport: MolPort-002-054-116
AK Scientific: 8284AB
Anward: ANW-71978
Ark Pharm Building Blocks: AK-59499...33 total

ref: mol2, SDF, SMILES, flexibase
1.13,2.58,-9.09,1,2,0, 147.177, 1

Similar to: 15417027, 15417030, 21953259, 38258526, 44256561, ... 12 in total.
21953259
 
#76

eMolecules: 1885249
Molport: MolPort-002-054-116
AK Scientific: 8284AB
Anward: ANW-71978
Ark Pharm Building Blocks: AK-59499...33 total

ref: mol2, SDF, SMILES, flexibase
1.13,2.92,-8.6,1,2,0, 147.177, 1

Similar to: 38258526, 44256561, 44256564, 44256567, 44256570, ... 12 in total.
5051749
 
#77

Molport BB: MolPort-038-387-569
Squarix: LA025
ChemDB: 5153947
PubChem: 10510815, 283813
SureChEMBL: SCHEMBL6687753...7 total

ref: mol2, SDF, SMILES, flexibase
0.18,-1.98,-7.82,1,2,0, 97.117, 1

Similar to: 5426776,
5426776
 
#78

Molport BB: MolPort-038-387-569
Squarix: LA025
ChemDB: 5153947
PubChem: 283813, 10582740
SureChEMBL: SCHEMBL6687753...6 total

ref: mol2, SDF, SMILES, flexibase
0.18,-2.1,-7.23,1,2,0, 97.117, 1

Similar to: 5051749,
71790452
 
#79

eMolecules: 37029856
Molport: MolPort-020-096-340
Apexmol Building Blocks: AM100896
Chembo Pharma: KB-142945
Enamine Building Blocks: EN300-93854...13 total

ref: mol2, SDF, SMILES, flexibase
0.28,0.25,-7.28,1,2,0, 111.144, 0
21298191
 
#80

ChemMol: 97802385, 1034233, 30107985, 44006190
Acorn PharmaTech: ACN-S003434
AK Scientific: V1897
Angene Building Blocks: AGN-PC-0N45DI
Anward: ANW-58792...31 total

ref: mol2, SDF, SMILES, flexibase
2.12,0.15,-11.86,2,3,0, 166.176, 1
mid: mol2, SDF, SMILES, flexibase
2.12,0.96,-46.8,1,3,-1, 165.168, 1
hi: mol2, SDF, SMILES, flexibase
2.12,1.67,-117.66,0,3,-2, 164.16, 1

Similar to: 34384262, 39017735,
122671
 
#81

ChemMol: 30113397
eMolecules: 523469, 6348287
Molport: MolPort-000-000-453
Scientific Exchange (make on demand): R-063601, M-100808
Acros Organics: 37193...99 total

ref: mol2, SDF, SMILES, flexibase
0.83,1.85,-8.25,2,3,0, 156.21, 1

Similar to: 9941345,
4770610
 
#82

Amidohydrolase AH-EFI: 2-amino-6-methoxypur
ChemMol: 1032176
AK Scientific: P393
AKOS: AKOS015914255
Anward: ANW-24134...63 total

ref: mol2, SDF, SMILES, flexibase
-0.19,1.05,-11.5,3,6,0, 165.156, 1

Similar to: 32221119,
5425464
 
#83

ChemMol: 30107408, 44005917
Molport: MolPort-019-918-664
AK Scientific: H350, Y2972
AKOS: AKOS015919415
Alfa-Aesar: H60274...74 total

ref: mol2, SDF, SMILES, flexibase
1.40,5.04,-12.3,3,6,0, 241.254, 3
mid: mol2, SDF, SMILES, flexibase
1.40,5.96,-34.47,4,6,1, 242.262, 3

Similar to: 27717765, 34228026, 38238321, 38238322, ... 5 in total.
13454035
 
#84

Squarix: ME006
Protein Databank: A4V
PubChem: 15741979
ref: mol2, SDF, SMILES, flexibase
-2.45,7.65,-33.36,3,5,1, 226.263, 2

Similar to: 43461120, 43461206, 43461232, 43461235, 43461237, ... 5 in total.
13475122
 
#85

Squarix: ME009
Tractus: TRA0159020
BindingDB.org: 5471
ChEMBL12: CHEMBL406419
ChEMBL19: CHEMBL406419...12 total

ref: mol2, SDF, SMILES, flexibase
0.18,1.99,-11.73,3,6,0, 179.183, 2

Similar to: 34432290,
13475123
 
#86

Squarix: ME010
BindingDB.org: 5461
ChEMBL12: CHEMBL272692
ChEMBL19: CHEMBL272692
ChemDB: 4990270...9 total

ref: mol2, SDF, SMILES, flexibase
0.68,2.78,-11.47,3,6,0, 193.21, 3

Similar to: 38236232,
13475124
 
#87

Squarix: ME011
BindingDB.org: 5462
ChEMBL12: CHEMBL270946
ChEMBL19: CHEMBL270946
ChemDB: 7568754...9 total

ref: mol2, SDF, SMILES, flexibase
1.24,3.57,-11.37,3,6,0, 207.237, 4

Similar to: 38236232,
3823492
 
#88

ChemMol: 2100059, 30109745, 44010599
Molport: MolPort-023-220-514
AK Scientific: R077
AKOS: AKOS015920191, AKOS015852325
American Custom Chemicals Corp.: API0003528...70 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-12.61,-15.97,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
22063177
 
#89

Squarix: ME013
PubChem: 59824768, 29983795, 45039823
SureChEMBL: SCHEMBL14031852, SCHEMBL14050252, SCHEMBL9937290
ref: mol2, SDF, SMILES, flexibase
-1.28,-4.87,-21.26,5,10,0, 297.271, 3

Similar to: 34646761, 39031112, 5760951, 5821566, 5863040, ... 13 in total.
57411
 
#90

Squarix: ME021
Tetrahedron Building Blocks: TS54419
ChEBI: CHEBI:27549
KEGG via PubChem: C05031
KEGG-C via PubChem: C05031...11 total

ref: mol2, SDF, SMILES, flexibase
-1.33,-10.21,-13.61,4,9,0, 281.272, 3

Similar to: 1320041, 4557107, 4557108, 4557109, 5821565, ... 15 in total.
13099245
 
#91

Squarix: ME021
ref: mol2, SDF, SMILES, flexibase
-1.32,-3.01,-13.55,4,9,0, 281.272, 3

Similar to: 36454886, 1320041, 5821565, 5921833, 5921834, ... 11 in total.
5863038
 
#92

Squarix: ME022
ChEBI: CHEBI:61013
PubChem: 11833397, 11141028, 10881024, 99549, 10935432
SureChEMBL: SCHEMBL7512181
ref: mol2, SDF, SMILES, flexibase
-0.95,-10.2,-13.7,4,9,0, 295.299, 4

Similar to: 5921833, 5921834, 6116215, 6116406, 14963209, ... 15 in total.
14963213
 
#93

Squarix: ME022
ref: mol2, SDF, SMILES, flexibase
-0.95,-2.07,-13.47,4,9,0, 295.299, 4

Similar to: 34579248, 36454886, 39052381,
16916
 
#94

Squarix: ME030
BindingDB.org: 50407721
ChEMBL12: CHEMBL422923
ChEMBL19: CHEMBL422923
PubChem: 10015954...6 total

ref: mol2, SDF, SMILES, flexibase
2.24,-0.06,-19.48,2,6,0, 270.292, 2
16912
 
#95

ChemMol: 97900754
Active BioPharma: 1571
Chembo Pharma: KB-298203
Molport BB: MolPort-003-959-484
Sigma Aldrich (Building Blocks): S0693|SIGMA...22 total

ref: mol2, SDF, SMILES, flexibase
2.88,5.76,-13.21,2,5,0, 286.36, 2
83742
 
#96

eMolecules: 970624
AKOS: AKOS001735213
BioBlocks: A2191/0092172
ChemDiv: 8010-2172
Chemical Block: A2191/0092172...15 total

ref: mol2, SDF, SMILES, flexibase
2.55,1.97,-8.04,1,4,0, 209.245, 5

Similar to: 5197306, 5844282, 32206805, 32221718, 32254351, ... 10 in total.
3132843
 
#97

Aldrich CPR: S329126|ALDRICH
Squarix: PC005
TimTec: ST50545144
ChEMBL12: CHEMBL298963
ChEMBL19: CHEMBL298963...7 total

ref: mol2, SDF, SMILES, flexibase
2.08,1.78,-8.72,1,4,0, 195.218, 4

Similar to: 4831048, 34364471, 39253217, 39282661, ... 4 in total.
848204
 
#98

Molport: MolPort-001-780-614
AKOS: AKOS000507819
Asinex: BAS01053420
Enamine Building Blocks: EN300-201751
Molport BB: MolPort-001-780-614...13 total

ref: mol2, SDF, SMILES, flexibase
1.71,4.03,-8.72,1,4,0, 181.191, 4

Similar to: 32146630, 34364471, 34479034, 39282661, ... 4 in total.
2531012
 
#99

ChemMol: 30202971, 1035401
Angene Building Blocks: AGN-PC-0JOZAP
Anward: ANW-50486
Ark Pharm Building Blocks: AK-29461
Aromalake BB: LS40877...33 total

ref: mol2, SDF, SMILES, flexibase
1.33,3.45,-9.35,1,4,0, 167.164, 4

Similar to: 26507001, 32206953,
34464148
 
#100

Molport BB: MolPort-038-387-709
Squarix: VA004
PubChem: 15087930
ref: mol2, SDF, SMILES, flexibase
2.73,6.94,-4.51,1,3,0, 247.338, 6

Similar to: 38294775, 38526192, 22002885, 22002888, ... 4 in total.

Old detail retrieval took 1 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 645 ) limit 0,100

Smiles were