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3820726
 
#1

IBM Patent Data: 136294905
PubChem: 22894192, 9822517
SureChEMBL: SCHEMBL7082076, SCHEMBL7082078
ref: mol2, SDF, SMILES, flexibase
3.88,0.53,-12.35,2,7,0, 404.507, 12
hi: mol2, SDF, SMILES, flexibase
3.88,1.03,-55.82,1,7,-1, 403.499, 12
3993977
 
#2

BindingDB.org: 50113494, 50113491
ChEMBL12: CHEMBL36514, CHEMBL36368
ChEMBL12 10uM: CHEMBL36368, CHEMBL36514
ChEMBL19: CHEMBL36368, CHEMBL36514
IBM Patent Data: 136294895...17 total

ref: mol2, SDF, SMILES, flexibase
0.02,-9.83,-11.45,2,8,0, 358.446, 4

Similar to: 3993980, 13442122, 13442124, 34030264, 34034113, ... 8 in total.
78044369
 
#3

IBM Patent Data: 135862217, 136294497
PubChem: 54775504, 10103391
ref: mol2, SDF, SMILES, flexibase
0.14,1.01,-11.43,1,4,0, 157.169, 3
34541313
 
#4

Chembo Pharma: KB-02383
Toronto Research Chemicals: A187395
IBM Patent Data: 136120812, 136295196
PubChem: 10867271, 10313536
SureChEMBL: SCHEMBL8447099...8 total

ref: mol2, SDF, SMILES, flexibase
0.54,4.14,-10.81,1,4,0, 197.234, 4
5495314
 
#5

Scientific Exchange (make on demand): H-052439
Apexmol Building Blocks: AM91473
Chembo Pharma: KB-11062
Fluorochem: 088238
Oakwood Chemical: 088238...17 total

ref: mol2, SDF, SMILES, flexibase
0.34,4.27,-11.26,0,4,0, 185.223, 2
39059111
 
#6

Chemstep: 26519
BOC Sciences BB (Depleted): 296784-05-9
IBM Patent Data: 136294236
PubChem: 67725008, 10606896
SureChEMBL: SCHEMBL8915895...6 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-8.43,-7.09,5,5,0, 148.162, 1
lo: mol2, SDF, SMILES, flexibase
-2.22,-7.83,-38.82,6,5,1, 149.17, 1

Similar to: 38482072, 38482073, 38482074, 38522682, ... 4 in total.
446318
 
#7

eMolecules: 1679183
Molport: MolPort-001-012-840
Scientific Exchange (make on demand): POD_38/0595
AKOS: AKOS003241332
Aldrich CPR: PH009437|ALDRICH...23 total

ref: mol2, SDF, SMILES, flexibase
3.90,9.5,-6.23,0,2,0, 244.677, 1
ref: mol2, SDF, SMILES, flexibase
3.90,9.5,-6.24,0,2,0, 244.677, 1

Similar to: 6259662,
37064491
 
#8

IBM Patent Data: 136295329
PubChem: 58427701, 11229101
SureChEMBL: SCHEMBL7020097, SCHEMBL906373, SCHEMBL15101765, SCHEMBL6124862
Enamine BB Make on Demand: BBV-14862275
UORSY BB Make-on-demand: BBV-14862275...9 total

ref: mol2, SDF, SMILES, flexibase
3.40,-1.23,-6.26,1,3,0, 177.147, 3
mid: mol2, SDF, SMILES, flexibase
3.40,-1.49,-29.83,0,3,-1, 176.139, 3
11884345
 
#9

Aldrich CPR: CDS011752|ALDRICH
Enamine Building Blocks: EN300-60263
Molport BB: MolPort-003-773-451
Ryan Scientific BB: 000-41061
Sigma Aldrich (Building Blocks): CDS011752|ALDRICH...14 total

ref: mol2, SDF, SMILES, flexibase
4.21,2.08,-8.85,0,2,0, 206.285, 7

Similar to: 32145044, 34519918, 34552736, 34552738, 34625396, ... 8 in total.
26580112
 
#10

ChEMBL12: CHEMBL316163
ChEMBL19: CHEMBL316163
IBM Patent Data: 136294129
PubChem: 3010248
ref: mol2, SDF, SMILES, flexibase
5.08,18.32,-28.92,3,8,0, 613.799, 15
39068745
 
#11

Chemstep: 34003
IBM Patent Data: 136294914
PubChem: 13019433
SureChEMBL: SCHEMBL9619294
ref: mol2, SDF, SMILES, flexibase
1.07,4.06,-6.99,0,1,0, 136.141, 3
72232817
 
#12

AK Scientific: Y4585
IBM Patent Data: 136294142
PubChem: 13270630
SureChEMBL: SCHEMBL3569651
ref: mol2, SDF, SMILES, flexibase
4.66,8.6,-3.61,0,0,0, 251.098, 1
21853
 
#13

Otava (Virtual): 5791679
IBM Patent Data: 136295219
PubChem: 12016975, 22460896
SureChEMBL: SCHEMBL4738813, SCHEMBL7018010
ref: mol2, SDF, SMILES, flexibase
3.32,-0.89,-9.9,2,4,0, 244.685, 2

Similar to: 27901411, 38241871,
43693171
 
#14

ChEMBL12: CHEMBL296063
ChEMBL19: CHEMBL296063
IBM Patent Data: 136294574
PubChem: 13511149
ref: mol2, SDF, SMILES, flexibase
2.50,4.69,-12.41,1,4,0, 279.324, 4
34464743
 
#15

IBM Patent Data: 136295182
PubChem: 15093267
SureChEMBL: SCHEMBL10685641
ref: mol2, SDF, SMILES, flexibase
2.67,7.2,-10.87,0,5,0, 303.405, 8
34516912
 
#16

IBM Patent Data: 136294379
PubChem: 15287798
SureChEMBL: SCHEMBL8665649
ref: mol2, SDF, SMILES, flexibase
-0.31,-0.82,-12.74,2,4,0, 196.133, 0
mid: mol2, SDF, SMILES, flexibase
-0.31,-0.01,-57.85,1,4,-1, 195.125, 0
13891085
 
#17

IBM Patent Data: 136294491
PubChem: 10130630, 15056810
SureChEMBL: SCHEMBL9477812, SCHEMBL9477871
ref: mol2, SDF, SMILES, flexibase
2.29,5.25,-4.03,0,2,0, 217.312, 1
34466266
 
#18

IBM Patent Data: 136294660
PubChem: 15099568
SureChEMBL: SCHEMBL8875477
ref: mol2, SDF, SMILES, flexibase
8.03,14.47,-4.78,0,1,0, 489.226, 4
34560320
 
#19

IBM Patent Data: 136295334
PubChem: 15461795
SureChEMBL: SCHEMBL7836598
ref: mol2, SDF, SMILES, flexibase
2.25,4.65,-8.06,1,3,0, 239.731, 3
lo: mol2, SDF, SMILES, flexibase
2.25,5.1,-32.58,2,3,1, 240.739, 3

Similar to: 6528127, 2620595,
34477867
 
#20

IBM Patent Data: 136293999
PubChem: 15148259
SureChEMBL: SCHEMBL2282512
ref: mol2, SDF, SMILES, flexibase
1.30,-1.73,-7.4,1,4,0, 213.064, 0
34477866
 
#21

IBM Patent Data: 136293999
PubChem: 15148259
SureChEMBL: SCHEMBL2282512
ref: mol2, SDF, SMILES, flexibase
1.30,-2.04,-5.66,1,4,0, 213.064, 0
34815653
 
#22

IBM Patent Data: 136295031
PubChem: 15955422
SureChEMBL: SCHEMBL7163023
ref: mol2, SDF, SMILES, flexibase
4.57,9.89,-21.54,5,7,0, 504.999, 7
hi: mol2, SDF, SMILES, flexibase
4.57,10.9,-63.08,4,7,-1, 503.991, 7
36377946
 
#23

AKOS BB (make-on-demand): AKOS015895076
ChEMBL19: CHEMBL1901442
IBM Patent Data: 136295000
PubChem: 16759566, 68018517
SureChEMBL: SCHEMBL1786635...7 total

ref: mol2, SDF, SMILES, flexibase
3.19,5.77,-17.73,2,6,0, 430.541, 4

Similar to: 3830334, 3830335, 3830336, 3830337, 3938751, ... 9 in total.
36377945
 
#24

AKOS BB (make-on-demand): AKOS015895076
ChEMBL19: CHEMBL1901442
IBM Patent Data: 136295000
PubChem: 16759566, 68018517
SureChEMBL: SCHEMBL1786635...7 total

ref: mol2, SDF, SMILES, flexibase
3.19,5.99,-17.47,2,6,0, 430.541, 4
36377944
 
#25

AKOS BB (make-on-demand): AKOS015895076
ChEMBL19: CHEMBL1901442
IBM Patent Data: 136295000
PubChem: 12796595, 24867460, 68018517, 16759566
SureChEMBL: SCHEMBL13928654...11 total

ref: mol2, SDF, SMILES, flexibase
3.19,5.88,-17.19,2,6,0, 430.541, 4

Similar to: 3830334, 3830335, 3830336, 3830337, 3938751, ... 9 in total.
36377943
 
#26

AKOS BB (make-on-demand): AKOS015895076
ChEMBL19: CHEMBL1901442
IBM Patent Data: 136295000
PubChem: 12796595, 24867460, 68018517, 16759566
SureChEMBL: SCHEMBL13928654...11 total

ref: mol2, SDF, SMILES, flexibase
3.19,5.98,-16.89,2,6,0, 430.541, 4

Similar to: 3830334, 3830335, 3830336, 3830337, 3938751, ... 9 in total.
34575195
 
#27

IBM Patent Data: 136294162
PubChem: 15516063
SureChEMBL: SCHEMBL7441279
ref: mol2, SDF, SMILES, flexibase
1.76,2.7,-8.06,1,2,0, 226.073, 1
58518506
 
#28

Molport: MolPort-023-047-239
Fluorochem: 396148
IBM Patent Data: 136294540
Molport BB (Depleted): MolPort-023-047-239
PubChem: 17908545...7 total

ref: mol2, SDF, SMILES, flexibase
3.09,6.64,-2.4,0,0,0, 172.68, 2
40429630
 
#29

BindingDB.org: 50413643
ChEMBL12: CHEMBL495399
ChEMBL12 10uM: CHEMBL495399
ChEMBL19: CHEMBL495399
IBM Patent Data: 136295106...7 total

ref: mol2, SDF, SMILES, flexibase
1.66,5.28,-15.24,1,5,0, 261.277, 5
34516379
 
#30

Chemstep: 83217
IBM Patent Data: 136294196
PubChem: 15284312
SureChEMBL: SCHEMBL8792618
ref: mol2, SDF, SMILES, flexibase
3.35,5.44,-9.71,2,4,0, 299.399, 3
lo: mol2, SDF, SMILES, flexibase
3.35,5.83,-31.4,3,4,1, 300.407, 3
lo: mol2, SDF, SMILES, flexibase
3.35,5.89,-42.64,3,4,1, 300.407, 3
lo: mol2, SDF, SMILES, flexibase
3.35,6.28,-84.77,4,4,2, 301.415, 3
15951962
 
#31

Molport: MolPort-002-037-395
AKOS: AKOS000696711
Asinex: ASN06262842
Mcule: MCULE-5683787919
TimTec: ST50573093...12 total

ref: mol2, SDF, SMILES, flexibase
1.64,6.97,-17.29,2,5,0, 322.364, 5
hi: mol2, SDF, SMILES, flexibase
2.94,6.8,-55.25,1,5,-1, 321.356, 5

Similar to: 26377, 4861571,
59325512
 
#32

IBM Patent Data: 136294951
PubChem: 18608870, 20193228
ref: mol2, SDF, SMILES, flexibase
3.26,3.5,-4.9,2,2,0, 268.784, 3
59758806
 
#33

IBM Patent Data: 136294022
PubChem: 18636154
ref: mol2, SDF, SMILES, flexibase
9.34,21.58,-8.82,0,3,0, 467.738, 18
59862105
 
#34

IBM Patent Data: 136295189
PubChem: 19756552, 18652457
ref: mol2, SDF, SMILES, flexibase
7.87,13.24,-5.73,2,4,0, 538.813, 9
60194813
 
#35

IBM Patent Data: 136294902
PubChem: 18702615
SureChEMBL: SCHEMBL8069379
ref: mol2, SDF, SMILES, flexibase
5.68,12.26,-5.97,0,1,0, 264.368, 5
39333368
 
#36

IBM Patent Data: 136294549
PubChem: 12896764, 18642963
SureChEMBL: SCHEMBL9178255, SCHEMBL10849279
ref: mol2, SDF, SMILES, flexibase
3.53,5.06,-19.42,1,7,0, 328.39, 5

Similar to: 15937279, 38230760, 38275916, 38444739, ... 4 in total.
59898439
 
#37

IBM Patent Data: 136293995
PubChem: 18656926
SureChEMBL: SCHEMBL8537995
ref: mol2, SDF, SMILES, flexibase
2.36,3.08,-5.69,1,3,0, 242.237, 5

Similar to: 38276634,
19414403
 
#38

Otava (Virtual): 3375072
IBM Patent Data: 136294054
PubChem: 18966330, 18639405
SureChEMBL: SCHEMBL7442727
Enamine BB Make on Demand: BBV-058193...7 total

ref: mol2, SDF, SMILES, flexibase
4.83,5.71,-6.77,1,5,0, 286.416, 8
12394434
 
#39

eMolecules: 858911
Molport: MolPort-000-894-225
Mcule: MCULE-7026568423
Molport BB: MolPort-000-894-225
TimTec: ST45115489...14 total

ref: mol2, SDF, SMILES, flexibase
4.27,-0.26,-4.43,1,2,0, 245.134, 2
3776687
 
#40

IBM Patent Data: 136294336
PubChem: 19774220, 18650407
SureChEMBL: SCHEMBL9585182, SCHEMBL9585186
ref: mol2, SDF, SMILES, flexibase
2.22,-4.84,-24.31,1,6,0, 397.452, 3
59234031
 
#41

IBM Patent Data: 136294761
PubChem: 20162680
ref: mol2, SDF, SMILES, flexibase
8.07,14.75,-6.9,0,4,0, 428.592, 12
59442250
 
#42

IBM Patent Data: 136294125
PubChem: 20228906
SureChEMBL: SCHEMBL10913684
ref: mol2, SDF, SMILES, flexibase
3.12,5.86,-9.08,0,2,0, 232.56, 3
59442249
 
#43

IBM Patent Data: 136294125
PubChem: 20228906
SureChEMBL: SCHEMBL10913684
ref: mol2, SDF, SMILES, flexibase
3.12,5.86,-9.09,0,2,0, 232.56, 3
59454476
 
#44

IBM Patent Data: 136294964
PubChem: 20233342
ref: mol2, SDF, SMILES, flexibase
4.74,11.96,-5.36,0,1,0, 309.264, 9
59557376
 
#45

IBM Patent Data: 136295314
PubChem: 20267462
ref: mol2, SDF, SMILES, flexibase
-0.08,0.42,-12.62,4,5,0, 210.177, 2
60078335
 
#46

IBM Patent Data: 136294948
PubChem: 20349310
SureChEMBL: SCHEMBL10395481
ref: mol2, SDF, SMILES, flexibase
4.07,10.94,-14.34,0,2,0, 282.289, 8
60078331
 
#47

IBM Patent Data: 136294948
PubChem: 20349310
SureChEMBL: SCHEMBL10395481
ref: mol2, SDF, SMILES, flexibase
4.07,10.76,-14.07,0,2,0, 282.289, 8
60129925
 
#48

IBM Patent Data: 136295102
PubChem: 20357357
SureChEMBL: SCHEMBL11614925
ref: mol2, SDF, SMILES, flexibase
3.46,10.03,-16.08,0,5,0, 404.899, 10
60129923
 
#49

IBM Patent Data: 136295102
PubChem: 20357357
SureChEMBL: SCHEMBL11614925
ref: mol2, SDF, SMILES, flexibase
3.46,10.11,-19.5,0,5,0, 404.899, 10
59135738
 
#50

IBM Patent Data: 136295017
PubChem: 20130820
SureChEMBL: SCHEMBL9657668
ref: mol2, SDF, SMILES, flexibase
0.81,-0.14,-3.79,2,2,0, 183.045, 4
59512701
 
#51

IBM Patent Data: 136295047
PubChem: 20255652
SureChEMBL: SCHEMBL10986479
ref: mol2, SDF, SMILES, flexibase
3.06,8.75,-9.71,0,3,0, 267.756, 4
13396777
 
#52

Food Database: FDB002136
HMDB Endogenous: HMDB30299
HMDB Food: HMDB30299
Human Metabolome Database: HMDB30299
IBM Patent Data: 136294209...11 total

ref: mol2, SDF, SMILES, flexibase
-0.60,0.08,-2.63,1,1,0, 92.163, 2
35677994
 
#53

IBM Patent Data: 136293985
PubChem: 20543282
SureChEMBL: SCHEMBL11235809
Enamine BB Make on Demand: BBV-32827030
ref: mol2, SDF, SMILES, flexibase
1.71,3.58,-6.09,2,3,0, 195.262, 5
60054326
 
#54

IBM Patent Data: 136295136
PubChem: 20344662
ref: mol2, SDF, SMILES, flexibase
1.14,6.81,-24.42,0,3,1, 413.363, 4
60054324
 
#55

IBM Patent Data: 136295136
PubChem: 20344662
ref: mol2, SDF, SMILES, flexibase
1.14,7.49,-34.71,0,3,1, 413.363, 4
60054322
 
#56

IBM Patent Data: 136295136
PubChem: 20344662
ref: mol2, SDF, SMILES, flexibase
1.14,7.4,-27.53,0,3,1, 413.363, 4
60054320
 
#57

IBM Patent Data: 136295136
PubChem: 20344662
ref: mol2, SDF, SMILES, flexibase
1.14,7.42,-31.56,0,3,1, 413.363, 4
60222355
 
#58

IBM Patent Data: 136294418
PubChem: 20372112
SureChEMBL: SCHEMBL11589342
ref: mol2, SDF, SMILES, flexibase
2.82,7.02,-9.86,1,3,0, 275.392, 3

Similar to: 60222346, 60222350, 60222353, 59847822, 59847823, ... 7 in total.
60222353
 
#59

IBM Patent Data: 136294418
PubChem: 20372112
SureChEMBL: SCHEMBL11589342
ref: mol2, SDF, SMILES, flexibase
2.82,6.68,-9.99,1,3,0, 275.392, 3

Similar to: 60222355, 60222346, 60222350, 59847822, 59847823, ... 7 in total.
60222350
 
#60

IBM Patent Data: 136294418
PubChem: 20372112
SureChEMBL: SCHEMBL11589342
ref: mol2, SDF, SMILES, flexibase
2.82,6.84,-9.97,1,3,0, 275.392, 3

Similar to: 60222353, 60222355, 60222346, 59847822, 59847823, ... 7 in total.
60222346
 
#61

IBM Patent Data: 136294418
PubChem: 20372112
SureChEMBL: SCHEMBL11589342
ref: mol2, SDF, SMILES, flexibase
2.82,7.06,-9.85,1,3,0, 275.392, 3

Similar to: 60222350, 60222353, 60222355,
40479572
 
#62

IBM Patent Data: 136294073
PubChem: 21700179
SureChEMBL: SCHEMBL1773322
ref: mol2, SDF, SMILES, flexibase
1.44,3.79,-8.46,1,5,0, 248.282, 3

Similar to: 42116352, 53127296,
41051094
 
#63

IBM Patent Data: 136295012
PubChem: 21991149
Enamine BB Make on Demand: BBV-32663337
ref: mol2, SDF, SMILES, flexibase
4.39,7.27,-2.49,1,1,0, 231.261, 4

Similar to: 21019432,
4887092
 
#64

American Custom Chemicals Corp.: SHG0001278
IBM Patent Data: 136294221
KEGG via PubChem: C14586
KEGG-C via PubChem: C14586
Leadscope via PubChem: LS-118725...12 total

ref: mol2, SDF, SMILES, flexibase
4.28,2.93,-8.91,0,2,0, 328.496, 1

Similar to: 105229, 120294, 1041186, 1683141, 2046798, ... 9 in total.
77987508
 
#65

IBM Patent Data: 135874140, 136294122
SureChEMBL: SCHEMBL7290359, SCHEMBL8860861, SCHEMBL102262
ref: mol2, SDF, SMILES, flexibase
2.90,5,-1.45,0,1,0, 142.242, 2
22017951
 
#66

IBM Patent Data: 136295137
PubChem: 23148881, 29950805
SureChEMBL: SCHEMBL14706769, SCHEMBL2019329
Enamine BB Make on Demand: BBV-33398725
ref: mol2, SDF, SMILES, flexibase
3.10,4.24,-2.59,1,1,0, 156.269, 2

Similar to: 2384649,
22017947
 
#67

IBM Patent Data: 136295137
PubChem: 23148881, 29950802
SureChEMBL: SCHEMBL14706787, SCHEMBL2019329
Enamine BB Make on Demand: BBV-33398725
ref: mol2, SDF, SMILES, flexibase
3.10,4.44,-2.32,1,1,0, 156.269, 2

Similar to: 2384649,
22017943
 
#68

IBM Patent Data: 136295137
PubChem: 23148881, 29950799
SureChEMBL: SCHEMBL2019329
Enamine BB Make on Demand: BBV-33398725
ref: mol2, SDF, SMILES, flexibase
3.10,4.06,-3.03,1,1,0, 156.269, 2

Similar to: 2384649,
22017939
 
#69

IBM Patent Data: 136295137
PubChem: 23148881, 29950796
SureChEMBL: SCHEMBL2019329
Enamine BB Make on Demand: BBV-33398725
ref: mol2, SDF, SMILES, flexibase
3.10,4.23,-2.67,1,1,0, 156.269, 2

Similar to: 2384649,
59562700
 
#70

IBM Patent Data: 136294421
PubChem: 23311910, 18603416
SureChEMBL: SCHEMBL10835948, SCHEMBL10835950
ref: mol2, SDF, SMILES, flexibase
7.70,13.77,-4.27,0,1,0, 303.534, 8
59562698
 
#71

IBM Patent Data: 136294421
PubChem: 23311910, 18603416
SureChEMBL: SCHEMBL10835948, SCHEMBL10835950
ref: mol2, SDF, SMILES, flexibase
7.70,13.78,-4.36,0,1,0, 303.534, 8
33989605
 
#72

IBM Patent Data: 136295228
PubChem: 9845623, 53862381
SureChEMBL: SCHEMBL6990487, SCHEMBL6990505
ref: mol2, SDF, SMILES, flexibase
3.67,8.16,-18.26,4,9,0, 431.452, 6
33358935
 
#73

AK Scientific: W0116
BioSynth: W-202854
Tetrahedron Building Blocks: TS72337
AKOS BB (make-on-demand): AKOS015919131
IBM Patent Data: 136294350...7 total

ref: mol2, SDF, SMILES, flexibase
5.21,13.47,-16.18,1,8,0, 476.481, 9
36178839
 
#74

IBM Patent Data: 136294975
PubChem: 54173606, 68728393
SureChEMBL: SCHEMBL8393313, SCHEMBL6165928, SCHEMBL8393312, SCHEMBL3649129
ref: mol2, SDF, SMILES, flexibase
1.82,4.32,-7.85,1,3,0, 168.24, 1

Similar to: 13745917, 13745919, 161790,
71425491
 
#75

IBM Patent Data: 136294531
PubChem: 54486546
SureChEMBL: SCHEMBL8827593, SCHEMBL8827589
ref: mol2, SDF, SMILES, flexibase
6.11,11.9,-6.3,0,1,0, 246.394, 10
34751281
 
#76

IBM Patent Data: 136293990
PubChem: 57305641, 15840044
SureChEMBL: SCHEMBL8822490
ref: mol2, SDF, SMILES, flexibase
5.40,9.48,-10.46,0,5,0, 421.603, 8
59708437
 
#77

IBM Patent Data: 136294080
PubChem: 57305693, 20293050
SureChEMBL: SCHEMBL11385155, SCHEMBL11385158
ref: mol2, SDF, SMILES, flexibase
4.75,10.33,-9.79,1,6,0, 460.148, 5
59708436
 
#78

IBM Patent Data: 136294080
PubChem: 57305693, 20293050
SureChEMBL: SCHEMBL11385155, SCHEMBL11385158
ref: mol2, SDF, SMILES, flexibase
4.75,10.33,-8.42,1,6,0, 460.148, 5
13585970
 
#79

BindingDB.org: 50411315, 50156707
ChEMBL12: CHEMBL222084
ChEMBL12 10uM: CHEMBL222084
ChEMBL19: CHEMBL2096739
IBM Patent Data: 136294169...11 total

ref: mol2, SDF, SMILES, flexibase
2.18,6.03,-28.38,2,5,0, 343.404, 6
hi: mol2, SDF, SMILES, flexibase
2.18,7.26,-56.49,1,5,-1, 342.396, 6

Similar to: 34041029, 34041030, 34041031, 34041032, 34228969, ... 23 in total.
13585966
 
#80

BindingDB.org: 50156707, 50411318
ChEMBL12: CHEMBL222084
ChEMBL12 10uM: CHEMBL222084
ChEMBL19: CHEMBL2096854
IBM Patent Data: 136294169...12 total

ref: mol2, SDF, SMILES, flexibase
2.18,6.15,-23.04,2,5,0, 343.404, 6
hi: mol2, SDF, SMILES, flexibase
2.18,7.37,-78.12,1,5,-1, 342.396, 6

Similar to: 34041029, 34041030, 34041031, 34041032, 34228969, ... 23 in total.
27624851
 
#81

ChEMBL12: CHEMBL150383
ChEMBL19: CHEMBL150383
IBM Patent Data: 136294210
PubChem: 57305771, 44366936, 18999047
SureChEMBL: SCHEMBL9115027...7 total

ref: mol2, SDF, SMILES, flexibase
0.56,3.32,-11.75,3,6,0, 251.315, 2

Similar to: 34657415, 38601761, 5941176, 5941465, 6481949, ... 6 in total.
59799831
 
#82

IBM Patent Data: 136294294
PubChem: 18642699, 57305825
SureChEMBL: SCHEMBL9793916
ref: mol2, SDF, SMILES, flexibase
2.86,5.7,-8.6,2,3,0, 306.446, 4
59558017
 
#83

IBM Patent Data: 136294410
PubChem: 18600729, 57305896
SureChEMBL: SCHEMBL10996462
ref: mol2, SDF, SMILES, flexibase
5.54,11.2,-9.52,1,4,0, 382.516, 11
59517862
 
#84

IBM Patent Data: 136294410
PubChem: 20256174, 57305896
ref: mol2, SDF, SMILES, flexibase
5.54,11.01,-8.87,1,4,0, 382.516, 11
59993785
 
#85

IBM Patent Data: 136294424
PubChem: 20333548, 57305903
ref: mol2, SDF, SMILES, flexibase
3.35,5.57,-1.03,0,0,0, 163.058, 2
34750995
 
#86

IBM Patent Data: 136294492
PubChem: 57305949, 15838726
SureChEMBL: SCHEMBL8411009, SCHEMBL8981044
ref: mol2, SDF, SMILES, flexibase
4.65,10.33,-9.89,1,3,0, 411.508, 3
59667877
 
#87

IBM Patent Data: 136294550
PubChem: 20285165, 57305981
ref: mol2, SDF, SMILES, flexibase
5.34,10.52,-15.12,2,4,0, 421.647, 15
19685
 
#88

IBM Patent Data: 136294559
PubChem: 57305987
SureChEMBL: SCHEMBL8775760
ref: mol2, SDF, SMILES, flexibase
-0.17,-7.5,-15.63,4,8,0, 316.285, 3
36272964
 
#89

BindingDB.org: 50004470
IBM Patent Data: 136294612
PubChem: 44312043, 57306020
ref: mol2, SDF, SMILES, flexibase
2.40,1.43,-16.63,5,9,0, 375.429, 6
36272962
 
#90

BindingDB.org: 50004470
IBM Patent Data: 136294612
PubChem: 44312043, 57306020
ref: mol2, SDF, SMILES, flexibase
2.40,-0.21,-17.04,5,9,0, 375.429, 6
12405269
 
#91

BindingDB.org: 50368331
ChEMBL12: CHEMBL610360
ChEMBL12 10uM: CHEMBL610360
ChEMBL19: CHEMBL2113496
IBM Patent Data: 136294612...10 total

ref: mol2, SDF, SMILES, flexibase
2.40,-10.07,-17.73,5,9,0, 375.429, 6
lo: mol2, SDF, SMILES, flexibase
2.40,-9.94,-26.84,6,9,1, 376.437, 6
lo: mol2, SDF, SMILES, flexibase
2.40,-15.6,-27.65,6,9,1, 376.437, 6

Similar to: 26395369, 26395373, 34426260, 34650059, ... 4 in total.
13917773
 
#92

IBM Patent Data: 136294944
PubChem: 22088679, 57306230
SureChEMBL: SCHEMBL6297905
ref: mol2, SDF, SMILES, flexibase
1.72,8.62,-10.95,1,8,0, 372.473, 5
mid: mol2, SDF, SMILES, flexibase
1.72,9.11,-37.37,2,8,1, 373.481, 5
lo: mol2, SDF, SMILES, flexibase
1.72,5.92,-72.55,3,8,2, 374.489, 5

Similar to: 38263106, 38622267,
60265398
 
#93

IBM Patent Data: 136295049
PubChem: 20378106, 57306294
SureChEMBL: SCHEMBL11414703
ref: mol2, SDF, SMILES, flexibase
-0.07,-2.5,-12.56,4,7,0, 296.751, 4
12468714
 
#94

eMolecules: 30338553, 622173
AKOS: AKOS000646199, AKOS005491763
BioBlocks: A2266/0095448
Chemical Block: A2266/0095448
IBScreen: STOCK2S-79134...32 total

ref: mol2, SDF, SMILES, flexibase
1.88,8.67,-12.97,0,4,0, 212.256, 1

Similar to: 12468711,
12468711
 
#95

eMolecules: 30338553, 622173
AKOS: AKOS000646199, AKOS005491763
BioBlocks: A2266/0095448
Chemical Block: A2266/0095448
IBScreen: STOCK2S-79134...32 total

ref: mol2, SDF, SMILES, flexibase
1.88,8.67,-13,0,4,0, 212.256, 1

Similar to: 12468714,
12958495
 
#96

Labotest: LT03333149
Toronto Research Chemicals: A611850
W&J PharmaChem: 204552
IBM Patent Data: 136295085
PubChem: 13096954...13 total

ref: mol2, SDF, SMILES, flexibase
-1.67,-2.3,-27.44,6,9,0, 299.312, 2

Similar to: 13140223, 13514886, 13597437, 34885131, 34885132, ... 32 in total.
13140223
 
#97

Scientific Exchange (make on demand): F-137749
Labotest: LT03333149
Toronto Research Chemicals: A611850
IBM Patent Data: 136295085
PubChem: 57306318...15 total

ref: mol2, SDF, SMILES, flexibase
-1.67,-3.81,-25.56,6,9,0, 299.312, 2

Similar to: 13514886, 13597437, 34885015, 34885016, 34885018, ... 40 in total.
13514886
 
#98

ChemMol: 30117348
AK Scientific: 3233AC
American Custom Chemicals Corp.: NUC0002382
APIChem: AC-24682
Ark Pharm Building Blocks: AK116723...52 total

ref: mol2, SDF, SMILES, flexibase
-1.67,-2.91,-25.45,6,9,0, 299.312, 2

Similar to: 33753892, 5063015, 5063016, 5063017, 4946065, ... 41 in total.
50979510
 
#99

Tractus: TRA0067655
IBM Patent Data: 136295122
PubChem: 57306337
SureChEMBL: SCHEMBL6949632
Enamine BB Make on Demand: BBV-33891602...6 total

ref: mol2, SDF, SMILES, flexibase
1.58,1.72,-7.15,2,2,0, 149.621, 4
50979507
 
#100

Tractus: TRA0067655
IBM Patent Data: 136295122
PubChem: 57306337
SureChEMBL: SCHEMBL6949632
Enamine BB Make on Demand: BBV-33891602...6 total

ref: mol2, SDF, SMILES, flexibase
1.58,1.72,-7.15,2,2,0, 149.621, 4

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 = 660 ) limit 0,100

Smiles were