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ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity
Structure

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4715043
 
#1

NCI Plated 2007: 56351
Bitter DB: 36
ref: mol2, SDF, SMILES, flexibase
3.15,7.16,-37.11,1,5,-1, 361.458, 7
mid: mol2, SDF, SMILES, flexibase
2.56,7.16,-11.18,1,5,0, 362.466, 7
mid: mol2, SDF, SMILES, flexibase
3.15,7.16,-39.24,1,5,-1, 361.458, 6
hi: mol2, SDF, SMILES, flexibase
2.56,7.74,-38.77,0,5,-1, 361.458, 7

Similar to: 5922000, 5922001, 5924460, 5924463, 31544337, ... 11 in total.
37867473
 
#2

BindingDB.org: 115147, 55038, 92400
Bitter DB: 309
ChEMBL12: CHEMBL1555751, CHEMBL1624027
ChEMBL19: CHEMBL1624027, CHEMBL1555751
DrugBank-approved: DB00931...20 total

ref: mol2, SDF, SMILES, flexibase
-1.60,-0.2,-25.12,5,10,0, 441.416, 2
mid: mol2, SDF, SMILES, flexibase
-1.75,-0.55,-73.44,7,10,0, 442.424, 1
mid: mol2, SDF, SMILES, flexibase
-2.34,-1.18,-23.63,6,10,0, 442.424, 1
mid: mol2, SDF, SMILES, flexibase
-1.60,1.48,-60.95,6,10,0, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-1.60,2.12,-76.25,5,10,-1, 441.416, 2
hi: mol2, SDF, SMILES, flexibase
-1.75,-2.42,-69.76,6,10,-1, 441.416, 1
lo: mol2, SDF, SMILES, flexibase
-2.34,0.47,-54.19,7,10,1, 443.432, 1

Similar to: 37868354, 43773192, 60392754, 60392755, ... 20 in total.
12341707
 
#3

eMolecules: 1936017, 1078348
Molport: MolPort-001-825-890, MolPort-010-701-788
Scientific Exchange (make on demand): M-982283
American Custom Chemicals Corp.: CHM0032160
BioSynth: Q-201733...29 total

ref: mol2, SDF, SMILES, flexibase
2.90,9.57,-93.79,2,2,2, 236.403, 0
hi: mol2, SDF, SMILES, flexibase
2.90,7.96,-29.1,1,2,1, 235.395, 0

Similar to: 15414592, 32117109, 32250152, 32251827, 33962160, ... 17 in total.
38192546
 
#4

eMolecules: 478534
Molport: MolPort-019-379-301
Acros Organics: 14933
AK Scientific: X4568
Alfa-Aesar: A10847...71 total

lo: mol2, SDF, SMILES, flexibase
0.75,3.78,-27.62,1,1,1, 94.137, 0
1687017
 
#5

Molport: MolPort-001-769-093
TCM Database @ Taiwan: 31971, tcm03_000315
Acros Organics: 10295
Alfa-Aesar: L02901
BroadPharm: BP-12926...62 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.02,-27.34,1,1,1, 100.166, 2
mid: mol2, SDF, SMILES, flexibase
2.25,2.45,-1.96,0,1,0, 99.158, 2
38821844
 
#6

Bitter DB: 820
Food Database: FDB002066
HMDB Endogenous: HMDB30243
HMDB Food: HMDB30243
Human Metabolome Database: HMDB30243...7 total

ref: mol2, SDF, SMILES, flexibase
-2.59,-5.01,-62.44,5,11,-1, 447.467, 7
38821842
 
#7

Bitter DB: 820
Food Database: FDB002066
HMDB Endogenous: HMDB30243
HMDB Food: HMDB30243
Human Metabolome Database: HMDB30243...7 total

ref: mol2, SDF, SMILES, flexibase
-2.59,-5.89,-59.41,5,11,-1, 447.467, 7
38810747
 
#8

Bitter DB: 819
PubChem: 9576240
ref: mol2, SDF, SMILES, flexibase
-4.24,-9.29,-59.49,5,11,-1, 388.396, 8

Similar to: 59586491, 59589377, 4097581, 13525757, 13525765, ... 5 in total.
80052534
 
#9

Biocyc via PubChem: CPD-3767
Bitter DB: 798
Leadscope via PubChem: LS-3058
ref: mol2, SDF, SMILES, flexibase
7.31,16.44,-11.67,0,10,0, 648.919, 35
80052530
 
#10

Biocyc via PubChem: CPD-3767
Bitter DB: 798
Leadscope via PubChem: LS-3058
ref: mol2, SDF, SMILES, flexibase
7.31,16.26,-12.45,0,10,0, 648.919, 35
80052527
 
#11

Biocyc via PubChem: CPD-3767
Bitter DB: 798
Leadscope via PubChem: LS-3058
ref: mol2, SDF, SMILES, flexibase
7.31,16.83,-10.77,0,10,0, 648.919, 35
80052525
 
#12

Biocyc via PubChem: CPD-3767
Bitter DB: 798
Leadscope via PubChem: LS-3058
ref: mol2, SDF, SMILES, flexibase
7.31,16.54,-14.18,0,10,0, 648.919, 35
80052522
 
#13

Bitter DB: 795
ChemDB: 7595280
Food Database: FDB016863
HMDB Food: HMDB37733
Human Metabolome Database: HMDB37733...10 total

ref: mol2, SDF, SMILES, flexibase
2.48,6.88,-8.17,0,3,0, 180.203, 5
53070713
 
#14

Enolase via KEGG (EFI): C06977_8
AK Scientific: H531, K298
Aldrich CPR: CDS020548|ALDRICH
American Custom Chemicals Corp.: AAA0007725
APIChem: AC-920...72 total

22462882
 
#15

Alfa Chemistry (Depleted): ACM5576625
Bitter DB: 636
ChEMBL DrugStore: CHEMBL2110781
ChEMBL19: CHEMBL2110781
IBM Patent Data: 135760600...9 total

ref: mol2, SDF, SMILES, flexibase
5.82,15.06,-39.71,1,3,1, 436.019, 8
mid: mol2, SDF, SMILES, flexibase
5.82,14.68,-40.06,1,3,1, 436.019, 8
mid: mol2, SDF, SMILES, flexibase
5.82,12.62,-4.07,0,3,0, 435.011, 8
22588434
 
#16

Bitter DB: 636
ChEMBL DrugStore: CHEMBL2110781
IBM Patent Data: 135760600
PubChem: 20198132
ref: mol2, SDF, SMILES, flexibase
5.82,14.87,-38.91,1,3,1, 436.019, 8
mid: mol2, SDF, SMILES, flexibase
5.82,14.73,-38.26,1,3,1, 436.019, 8
mid: mol2, SDF, SMILES, flexibase
5.82,12.47,-4.54,0,3,0, 435.011, 8
1846531
 
#17

Bitter DB: 593
ChemDB: 7598077
Collaborative Drug Discovery: 1353308
PubChem: 68415
SureChEMBL: SCHEMBL1650957...5 total

ref: mol2, SDF, SMILES, flexibase
1.93,1.34,-4.64,2,5,0, 238.287, 4
mid: mol2, SDF, SMILES, flexibase
1.23,-1.16,-37.06,1,5,-1, 237.279, 4
mid: mol2, SDF, SMILES, flexibase
1.79,-1.06,-34.99,1,5,-1, 237.279, 4
3875544
 
#18

ChemMol: 96701916
Molport: MolPort-002-130-141
APIChem: AC-15978, AC-8078
Ark Pharm Building Blocks: AK-48919
BePharm Building Blocks: B156592...97 total

ref: mol2, SDF, SMILES, flexibase
3.03,9.53,-53.12,0,4,-1, 307.325, 4
mid: mol2, SDF, SMILES, flexibase
3.03,8.5,-11.58,1,4,0, 308.333, 4
lo: mol2, SDF, SMILES, flexibase
3.03,9.3,-22.82,1,4,0, 308.333, 4

Similar to: 5159727, 5159731, 5159745, 5159747, 5159749, ... 37 in total.
80052519
 
#19

Bitter DB: 547
ChemDB: 4910628
Leadscope via PubChem: LS-71098
PubChem: 494227, 3048727
ref: mol2, SDF, SMILES, flexibase
3.67,7.51,-4.09,1,3,0, 343.511, 0
mid: mol2, SDF, SMILES, flexibase
3.67,7.8,-2.83,2,3,0, 344.519, 0
1530804
 
#20

eMolecules: 594585
Scientific Exchange: M-836924
American Custom Chemicals Corp.: API0004451
BioSynth: Q-201846
Bosche Scientific: T2456...44 total

ref: mol2, SDF, SMILES, flexibase
0.16,-1.52,-44.79,1,9,-1, 338.358, 3
mid: mol2, SDF, SMILES, flexibase
0.16,-2,-12.26,2,9,0, 339.366, 3

Similar to: 13783494, 21984495, 22061272, 22061274, 23586802, ... 14 in total.
3875854
 
#21

American Custom Chemicals Corp.: CHM0032133
Sigma Aldrich (Building Blocks): 17806|SIGMA
Bitter DB: 468
ChEMBL12: CHEMBL362153
KEGG via PubChem: C06176...9 total

ref: mol2, SDF, SMILES, flexibase
2.01,7.65,-40.94,2,6,1, 336.408, 0
mid: mol2, SDF, SMILES, flexibase
2.01,3.81,-7.79,1,6,0, 335.4, 0

Similar to: 4098699, 4896360, 4896361, 4896362, 4896363, ... 15 in total.
80052516
 
#22

Bitter DB: 466
ChEMBL19: CHEMBL1988384
ref: mol2, SDF, SMILES, flexibase
0.80,-0.57,-22.44,7,13,0, 692.799, 6
80052511
 
#23

Bitter DB: 466
ChEMBL19: CHEMBL1988384
ref: mol2, SDF, SMILES, flexibase
0.80,-0.23,-22.37,7,13,0, 692.799, 6
80052508
 
#24

Bitter DB: 466
ChEMBL19: CHEMBL1988384
ref: mol2, SDF, SMILES, flexibase
0.80,0.44,-24.98,7,13,0, 692.799, 6
80052505
 
#25

Bitter DB: 466
ChEMBL19: CHEMBL1988384
ref: mol2, SDF, SMILES, flexibase
0.80,0.85,-24.54,7,13,0, 692.799, 6
80052502
 
#26

Bitter DB: 456
ChemDB: 6919512
Leadscope via PubChem: LS-143455
PubChem: 197754
SureChEMBL: SCHEMBL2185412...6 total

ref: mol2, SDF, SMILES, flexibase
1.75,4.66,-32,2,3,1, 251.394, 0
mid: mol2, SDF, SMILES, flexibase
1.75,4.42,-28.28,2,3,1, 251.394, 0
mid: mol2, SDF, SMILES, flexibase
1.75,6.27,-92.77,3,3,2, 252.402, 0
52541469
 
#27

eMolecules: 478526
Molport: MolPort-006-110-167, MolPort-001-742-600
TCM Database @ Taiwan: tcm03_000591, 30532
Acros Organics: 25013
AK Scientific: L984...98 total

60183988
 
#28

Bitter DB: 406
Leadscope via PubChem: LS-109755
PubChem: 6436532
StreptomeDB: 3420
ref: mol2, SDF, SMILES, flexibase
2.62,11.22,-45.28,3,9,1, 526.691, 4
hi: mol2, SDF, SMILES, flexibase
2.62,8.8,-13.02,2,9,0, 525.683, 4
60183986
 
#29

Bitter DB: 406
Leadscope via PubChem: LS-109755
PubChem: 6436532
StreptomeDB: 3420
ref: mol2, SDF, SMILES, flexibase
2.62,11.45,-42.34,3,9,1, 526.691, 4
hi: mol2, SDF, SMILES, flexibase
2.62,9.03,-10.14,2,9,0, 525.683, 4
60183983
 
#30

Bitter DB: 406
ChemDB: 7239033
Leadscope via PubChem: LS-109755
PubChem: 3034322, 6436532
StreptomeDB: 3420...6 total

ref: mol2, SDF, SMILES, flexibase
2.62,10.85,-40.97,3,9,1, 526.691, 4
hi: mol2, SDF, SMILES, flexibase
2.62,8.43,-11.11,2,9,0, 525.683, 4
60183981
 
#31

Bitter DB: 406
ChemDB: 7239033
Leadscope via PubChem: LS-109755
PubChem: 3034322, 6436532
StreptomeDB: 3420...6 total

ref: mol2, SDF, SMILES, flexibase
2.62,11.11,-43.46,3,9,1, 526.691, 4
hi: mol2, SDF, SMILES, flexibase
2.62,8.7,-12.82,2,9,0, 525.683, 4
19288194
 
#32

eMolecules: 488658
Molport: MolPort-001-783-534
Scientific Exchange: X-023983
Anward: ANW-43278
APIChem: AC-19044...24 total

mid: mol2, SDF, SMILES, flexibase
3.10,6.38,-71.36,2,8,-1, 402.433, 5
80052492
 
#33

Bitter DB: 375
Leadscope via PubChem: LS-52390
PubChem: 36145
ref: mol2, SDF, SMILES, flexibase
2.14,5.09,-16.02,3,8,0, 534.69, 4
80052490
 
#34

Bitter DB: 375
Leadscope via PubChem: LS-52390
PubChem: 10098625, 36145
ref: mol2, SDF, SMILES, flexibase
2.14,5.22,-16.39,3,8,0, 534.69, 4
80052488
 
#35

Bitter DB: 358
Individual Suppliers: UNNAMED00000031
Leadscope via PubChem: LS-101121
PubChem: 73415
ref: mol2, SDF, SMILES, flexibase
5.66,14.09,-103.12,4,8,2, 610.751, 2
mid: mol2, SDF, SMILES, flexibase
5.66,11.92,-53.01,3,8,1, 609.743, 2
hi: mol2, SDF, SMILES, flexibase
5.66,9.39,-12.36,2,8,0, 608.735, 2
80052486
 
#36

Bitter DB: 334
ChemDB: 7644980
Leadscope via PubChem: LS-118921
PubChem: 6336573, 5488868
ref: mol2, SDF, SMILES, flexibase
-0.65,9,-60.12,1,7,-1, 397.517, 7
80052483
 
#37

Bitter DB: 334
ChemDB: 7644980
Leadscope via PubChem: LS-118921
PubChem: 6336573, 5488868
ref: mol2, SDF, SMILES, flexibase
-0.65,9.31,-61.79,1,7,-1, 397.517, 7
39949130
 
#38

Active BioPharma: 774
American Custom Chemicals Corp.: API0006820
MicroSource Pharmakon: 01500404
MicroSource US Drugs: 01500404
NCI Diversity 3: 186067...33 total

ref: mol2, SDF, SMILES, flexibase
1.56,5.29,-41.27,3,5,1, 340.447, 4
mid: mol2, SDF, SMILES, flexibase
1.56,3.07,-10.83,2,5,0, 339.439, 4
lo: mol2, SDF, SMILES, flexibase
1.56,5.4,-93.43,4,5,2, 341.455, 4

Similar to: 39949131, 39949163, 39569471, 39949127, 39949129, ... 5 in total.
2039644
 
#39

BOC Sciences BB: 25155-18-4
Bitter DB: 318
ChEMBL19: CHEMBL2356578, CHEMBL2366022
ChemDB: 7550915
Collaborative Drug Discovery: 1355226...11 total

ref: mol2, SDF, SMILES, flexibase
3.03,16.27,-33.75,0,3,1, 426.665, 12
14879985
 
#40

Molport: MolPort-003-666-349
Acros Organics: 30386
American Custom Chemicals Corp.: API0003319
APIChem: AC-13213
Bosche Scientific: M2309...46 total

ref: mol2, SDF, SMILES, flexibase
-1.75,-2.38,-66.56,6,10,-1, 441.416, 1
mid: mol2, SDF, SMILES, flexibase
-1.02,-0.47,-55.82,7,10,0, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-1.02,-2.44,-56.95,6,10,-1, 441.416, 2
mid: mol2, SDF, SMILES, flexibase
-1.75,-0.49,-66.68,7,10,0, 442.424, 1
mid: mol2, SDF, SMILES, flexibase
-1.02,-1.49,-137.21,5,10,-2, 440.408, 2
mid: mol2, SDF, SMILES, flexibase
-1.02,0.73,-115.17,6,10,-1, 441.416, 2
hi: mol2, SDF, SMILES, flexibase
-1.02,-1.44,-112.17,5,10,-2, 440.408, 2
hi: mol2, SDF, SMILES, flexibase
-1.75,-1.43,-155.4,5,10,-2, 440.408, 1
hi: mol2, SDF, SMILES, flexibase
-1.02,-0.5,-236.18,4,10,-3, 439.4, 2

Similar to: 25072404,
6066742
 
#41

Bitter DB: 290
ChemDB: 7609673
Leadscope via PubChem: LS-88384
PubChem: 101684
ref: mol2, SDF, SMILES, flexibase
2.37,8.51,-33.07,1,2,1, 248.39, 0
6031603
 
#42

Bitter DB: 290
ChemDB: 7609673
Leadscope via PubChem: LS-88384
PubChem: 101684
ref: mol2, SDF, SMILES, flexibase
2.37,8.49,-33.31,1,2,1, 248.39, 0
608360
 
#43

Aronis BuildingBlocks: BBC/596
Molport BB: MolPort-001-785-568
NCI Plated 2007: 36366
Toronto Research Chemicals: E900100
AKOS BB (make-on-demand): AKOS015995623...21 total

ref: mol2, SDF, SMILES, flexibase
3.17,10.32,-144.54,0,8,-2, 406.346, 5
mid: mol2, SDF, SMILES, flexibase
3.17,9.49,-67.48,1,8,-1, 407.354, 5
mid: mol2, SDF, SMILES, flexibase
3.17,9.76,-70.02,1,8,-1, 407.354, 5
lo: mol2, SDF, SMILES, flexibase
3.17,8.17,-25.05,2,8,0, 408.362, 5
lo: mol2, SDF, SMILES, flexibase
3.17,9.14,-30.85,2,8,0, 408.362, 5

Similar to: 915591, 5701064, 19336068, 45283296, ... 4 in total.
3137566
 
#44

APIChem: AC-11674
BioSynth: W-105476
Bosche Scientific: P1259
Sigma Aldrich (Building Blocks): P1636|SIGMA, P3643|SIGMA, P5178|SIGMA
Toronto Research Chemicals: P316760...31 total

ref: mol2, SDF, SMILES, flexibase
0.98,-1.04,-40.25,1,5,-1, 231.231, 2
mid: mol2, SDF, SMILES, flexibase
0.80,1.52,-7.19,2,5,0, 232.239, 2
mid: mol2, SDF, SMILES, flexibase
0.42,-0.99,-40.34,1,5,-1, 231.231, 2
mid: mol2, SDF, SMILES, flexibase
0.98,-1.06,-40.26,1,5,-1, 231.231, 2
mid: mol2, SDF, SMILES, flexibase
0.42,-0.99,-40.3,1,5,-1, 231.231, 2

Similar to: 31284301, 31284304, 31938252, 32252022, 32252025, ... 7 in total.
2009976
 
#45

Molport: MolPort-035-395-719
Ark Pharm Building Blocks: AK128967
Boerchem Pharmatech BB: BC201597
Bosche Scientific: A6465
Combi-Blocks: QA-1378...71 total

ref: mol2, SDF, SMILES, flexibase
-0.01,-3.58,-42.94,0,5,-1, 162.146, 0
ref: mol2, SDF, SMILES, flexibase
-0.01,-4.34,-14.5,1,5,0, 163.154, 0
lo: mol2, SDF, SMILES, flexibase
-0.19,-2.09,-11.04,1,5,0, 163.154, 0
72270797
 
#46

Biocyc via PubChem: CPD-7111
Bitter DB: 74
Protein Databank: CDZ
62592514
 
#47

Bitter DB: 73
hi: mol2, SDF, SMILES, flexibase
2.62,7.87,-8.2,1,5,0, 347.431, 6
62592512
 
#48

Biocyc via PubChem: CPD-7108
Bitter DB: 73
ref: mol2, SDF, SMILES, flexibase
2.03,9.27,-15.45,0,5,0, 347.431, 6
hi: mol2, SDF, SMILES, flexibase
2.62,8.11,-7.94,1,5,0, 347.431, 6
80052470
 
#49

Bitter DB: 72
ref: mol2, SDF, SMILES, flexibase
2.54,9.65,-14.44,1,5,0, 362.466, 7
mid: mol2, SDF, SMILES, flexibase
3.12,8.03,-39.25,1,5,-1, 361.458, 6
mid: mol2, SDF, SMILES, flexibase
3.12,8.77,-7.76,1,5,0, 361.458, 7
80052468
 
#50

Bitter DB: 72
ref: mol2, SDF, SMILES, flexibase
2.54,8.52,-5.52,1,5,0, 362.466, 7
mid: mol2, SDF, SMILES, flexibase
3.12,8.07,-39.64,1,5,-1, 361.458, 6
mid: mol2, SDF, SMILES, flexibase
3.12,7.56,-6.28,1,5,0, 361.458, 7
80052464
 
#51

Bitter DB: 72
ref: mol2, SDF, SMILES, flexibase
2.54,10.82,-15.66,1,5,0, 362.466, 7
mid: mol2, SDF, SMILES, flexibase
3.12,9.31,-44.22,1,5,-1, 361.458, 6
mid: mol2, SDF, SMILES, flexibase
3.12,9.86,-12.65,1,5,0, 361.458, 7
80052460
 
#52

Bitter DB: 72
ref: mol2, SDF, SMILES, flexibase
2.54,8.72,-7.08,1,5,0, 362.466, 7
mid: mol2, SDF, SMILES, flexibase
3.12,8.81,-7.84,1,5,0, 361.458, 7
mid: mol2, SDF, SMILES, flexibase
3.12,9.34,-44.44,1,5,-1, 361.458, 6
6634471
 
#53

Bitter DB: 43
ChemDB: 4579014
PubChem: 538561, 636760
SMDC Public: 734492
SureChEMBL: SCHEMBL15527919...6 total

ref: mol2, SDF, SMILES, flexibase
1.88,6.2,-10.98,0,3,0, 246.306, 0
62592222
 
#54

Bitter DB: 36
ref: mol2, SDF, SMILES, flexibase
2.56,10.11,-10.45,0,5,0, 361.458, 7
mid: mol2, SDF, SMILES, flexibase
2.56,9.69,-15.83,1,5,0, 362.466, 7
hi: mol2, SDF, SMILES, flexibase
3.73,8.4,-106.62,1,5,-2, 360.45, 6
hi: mol2, SDF, SMILES, flexibase
3.15,8.8,-8.39,1,5,0, 361.458, 7

Similar to: 38611957,
72171096
 
#55

TCM Database @ Taiwan: tcm03_005007
AK Scientific: V0327
Sequoia Research Products: 468-28-0
Tetrahedron Building Blocks: TS69725
Biocyc via PubChem: CPD-7110...19 total

53190892
 
#56

Specs Natural Products: AB-342/42478394
BindingDB.org: 50269630
Bitter DB: 11
ChEMBL12: CHEMBL1592914, CHEMBL512227
ChEMBL12 10uM: CHEMBL512227...12 total

mid: mol2, SDF, SMILES, flexibase
3.15,8.88,-8.32,1,5,0, 361.458, 7
53190888
 
#57

BindingDB.org: 50269630
Bitter DB: 11
ChEMBL12: CHEMBL512227, CHEMBL463491
ChEMBL12 10uM: CHEMBL512227
ChEMBL19: CHEMBL512227...13 total

mid: mol2, SDF, SMILES, flexibase
3.15,9.43,-44.01,1,5,-1, 361.458, 6
mid: mol2, SDF, SMILES, flexibase
3.15,9.93,-13.46,1,5,0, 361.458, 7
mid: mol2, SDF, SMILES, flexibase
3.15,10,-37.71,1,5,-1, 361.458, 7
19364230
 
#58

ChemMol: 30111015, 44004038, 44015311, 30104555, 97900707
Enolase via KEGG (EFI): C07778_1
Molport: MolPort-003-983-419
Acorn PharmaTech: ACN-S001819
Active BioPharma: 1503...221 total

ref: mol2, SDF, SMILES, flexibase
3.32,11.75,-54.34,1,5,0, 388.895, 8
mid: mol2, SDF, SMILES, flexibase
3.32,11.36,-60.96,1,5,0, 388.895, 8
mid: mol2, SDF, SMILES, flexibase
3.32,9.49,-48.34,0,5,-1, 387.887, 8

Similar to: 34641528,
19364229
 
#59

ChemMol: 30111015, 30102080, 44015311, 97602264, 97900707
Enolase via KEGG (EFI): C07778_2
Acorn PharmaTech: ACN-S001819
Active BioPharma: 1503
AK Scientific: H739...200 total

ref: mol2, SDF, SMILES, flexibase
3.32,11.77,-54.58,1,5,0, 388.895, 8
mid: mol2, SDF, SMILES, flexibase
3.32,11.3,-61.05,1,5,0, 388.895, 8
mid: mol2, SDF, SMILES, flexibase
3.32,9.46,-48.26,0,5,-1, 387.887, 8

Similar to: 34641528,
3641748
 
#60

ChemMol: 44015985
Molport: MolPort-002-324-351, MolPort-035-386-897, MolPort-001-783-590
Acros Organics: 11668
AK Scientific: W6571
AKOS: AKOS000118813...98 total

ref: mol2, SDF, SMILES, flexibase
1.67,3.56,-31.68,2,1,1, 114.212, 0

Similar to: 3641749, 12404993, 1683616,
3641749
 
#61

ChemMol: 44015985, 44006571
Molport: MolPort-001-783-590, MolPort-002-324-351
Acros Organics: 11668
AK Scientific: W6571
AKOS: AKOS000118813...100 total

ref: mol2, SDF, SMILES, flexibase
1.67,3.56,-31.69,2,1,1, 114.212, 0

Similar to: 12404993, 1683616, 3641748,
1683616
 
#62

ChemMol: 44015985
Molport: MolPort-001-783-590, MolPort-002-324-351
Acros Organics: 11668
AK Scientific: 9437AE, W6571
AKOS: AKOS000118813...129 total

ref: mol2, SDF, SMILES, flexibase
1.67,3.84,-30.64,2,1,1, 114.212, 0

Similar to: 3641748, 3641749, 12404993,
1529532
 
#63

eMolecules: 495583
Molport: MolPort-001-789-485
Scientific Exchange (make on demand): R-067332, X-048269
Acros Organics: 38928
AK Scientific: V0925...198 total

ref: mol2, SDF, SMILES, flexibase
-0.94,-0.54,-42.79,1,4,-1, 178.233, 2

Similar to: 3632904,
1532585
 
#64

Alfa-Aesar: A11764, A14495
Angene Building Blocks: AGN-PC-0UPRCQ
Anward: ANW-43762
Ark Pharm Building Blocks: AK-77706
Aronis: c05476...81 total

ref: mol2, SDF, SMILES, flexibase
-0.76,-5.45,-21.72,5,10,0, 376.369, 5

Similar to: 1769096, 2036848, 3647620, 3649541, 3649884, ... 31 in total.
2560357
 
#65

ChemMol: 30101470, 44013188, 44021913
eMolecules: 478184, 873310
Molport: MolPort-003-710-110, MolPort-000-881-701
Acros Organics: 14900, 22337
AK Scientific: X6826...478 total

ref: mol2, SDF, SMILES, flexibase
0.30,-2.72,-47.81,0,4,-1, 182.18, 0
ref: mol2, SDF, SMILES, flexibase
0.30,-3.48,-15.16,1,4,0, 183.188, 0

Similar to: 31361872, 32254766, 34322842, 34547450, 34566357, ... 9 in total.
1529277
 
#66

ChemMol: 96700063
Molport: MolPort-003-791-712, MolPort-000-871-527
TCM Database @ Taiwan: tcm03_006916
Acros Organics: 13131, 43384
AK Scientific: W6362...753 total

ref: mol2, SDF, SMILES, flexibase
0.66,2.46,-34.4,2,1,1, 86.158, 0
56
 
#67

ChemMol: 83601105
eMolecules: 478873
Molport: MolPort-023-220-146, MolPort-016-633-270, MolPort-001-742-593, MolPort-002-526-676
TCM Database @ Taiwan: tcm03_004213
UEFS Natural Products: uefs-142...254 total

ref: mol2, SDF, SMILES, flexibase
1.77,-0.01,-37.55,2,4,1, 290.383, 5

Similar to: 12466871, 12466998, 12503096, 16036549, 44135881, ... 6 in total.
12358661
 
#68

ChemMol: 83601105, 44004392, 30105478, 44002346
eMolecules: 478873
Molport: MolPort-001-742-593, MolPort-016-633-270, MolPort-001-779-638, MolPort-023-220-146
Scientific Exchange (make on demand): F-362847
TCM Database @ Taiwan: tcm03_000732...293 total

ref: mol2, SDF, SMILES, flexibase
1.77,7.08,-39.97,2,4,1, 290.383, 5

Similar to: 12466871, 12466998, 12503096, 16036549, 31554738, ... 28 in total.
538273
 
#69

ChemMol: 30101095, 30112834
eMolecules: 498886, 494498
Molport: MolPort-023-219-659, MolPort-002-885-835
AK Scientific: H778, Z6135, S454
AKOS: AKOS001033517...279 total

ref: mol2, SDF, SMILES, flexibase
-0.26,9.75,-92.26,1,7,0, 361.373, 2
mid: mol2, SDF, SMILES, flexibase
-3.01,7.88,-73.44,2,7,1, 362.381, 1
mid: mol2, SDF, SMILES, flexibase
-0.26,7.41,-63.01,0,7,-1, 360.365, 2

Similar to: 597486, 3644312, 3644314, 3646531, 3646533, ... 33 in total.
537891
 
#70

ChemMol: 30101013
eMolecules: 30082257, 498886
Molport: MolPort-016-582-660, MolPort-023-220-556
AK Scientific: S518, H778
AKOS: AKOS001033517...177 total

ref: mol2, SDF, SMILES, flexibase
-0.26,10.08,-92.39,1,7,0, 361.373, 2
mid: mol2, SDF, SMILES, flexibase
-0.26,7.74,-63.35,0,7,-1, 360.365, 2
mid: mol2, SDF, SMILES, flexibase
-3.01,8.22,-73.63,2,7,1, 362.381, 1

Similar to: 538273, 597486, 3644312, 3644314, 3646531, ... 33 in total.
2020491
 
#71

ChemMol: 30109239, 44008537
Molport: MolPort-020-313-418
AK Scientific: W8554
AKOS: AKOS015920211
Aldrich CPR: PH000685|ALDRICH...61 total

ref: mol2, SDF, SMILES, flexibase
-0.77,-4.97,-41.21,5,7,0, 331.438, 6

Similar to: 11677069, 11677074, 11677077, 33753897, 44126623, ... 5 in total.
38138548
 
#72

Bitter DB: 820
ChemDB: 6917559
Food Database: FDB002066
HMDB Endogenous: HMDB30243
HMDB Food: HMDB30243...9 total

ref: mol2, SDF, SMILES, flexibase
-2.59,-4.87,-61.52,5,11,-1, 447.467, 7

Similar to: 38810748, 33841260, 33841261, 32209659, 32209662, ... 14 in total.
38138547
 
#73

Bitter DB: 820
ChemDB: 6917559
Food Database: FDB002066
HMDB Endogenous: HMDB30243
HMDB Food: HMDB30243...9 total

ref: mol2, SDF, SMILES, flexibase
-2.59,-4.63,-60.38,5,11,-1, 447.467, 7

Similar to: 38810748, 33841260, 33841261, 32209659, 32209662, ... 14 in total.
13525757
 
#74

Alfa Chemistry (Depleted): ACM585955
Biocyc via PubChem: CPDQT-421
Bitter DB: 819
ChEBI: CHEBI:8454, CHEBI:47798
IBM Patent Data: 136190432...17 total

ref: mol2, SDF, SMILES, flexibase
-4.24,-11.4,-59.81,5,11,-1, 388.396, 8

Similar to: 34943565, 34943567, 34943569, 34943570, 38249227, ... 7 in total.
105196
 
#75

ChemMol: 44010766, 30201376, 30114483, 30101196, 83600162, 30200590, 1030004
eMolecules: 482306, 514492
Enolase via KEGG (EFI): C00079_2
Molport: MolPort-001-780-018
Scientific Exchange (make on demand): X-067970...1078 total

ref: mol2, SDF, SMILES, flexibase
-1.23,4.02,-34.63,3,3,0, 165.192, 3

Similar to: 6096518, 31502219, 39643233, 39643234, ... 5 in total.
3645145
 
#76

ChemMol: 30202606, 30116929
eMolecules: 499483
Enolase via KEGG (EFI): C00123_2
Molport: MolPort-027-834-996, MolPort-001-792-018
Scientific Exchange (make on demand): F-393709...627 total

ref: mol2, SDF, SMILES, flexibase
-1.38,2.28,-37.79,3,3,0, 131.175, 3

Similar to: 34569047, 34569049, 34569053,
3809490
 
#77

ChemMol: 44002725
eMolecules: 475330
Molport: MolPort-000-006-300
TCM Database @ Taiwan: tcm03_008079
Acros Organics: 16654...236 total

ref: mol2, SDF, SMILES, flexibase
-3.80,-4.36,-57.03,3,4,0, 125.149, 2
6661404
 
#78

ChemMol: 44005688, 30107075, 30202549
eMolecules: 712832, 518149
Enolase via KEGG (EFI): C00135_1
Molport: MolPort-003-913-419, MolPort-009-193-260, MolPort-001-779-923, MolPort-004-946-873, MolPort-001-794-138
Acros Organics: 41172...533 total

ref: mol2, SDF, SMILES, flexibase
-3.00,2.17,-31.27,4,5,0, 155.157, 3
lo: mol2, SDF, SMILES, flexibase
-3.00,2.05,-79.72,5,5,1, 156.165, 3

Similar to: 18274816, 19014871, 31520176, 31542513, 32193857, ... 14 in total.
6661227
 
#79

ChemMol: 44011429, 30202547
eMolecules: 518145, 712832
Enolase via KEGG (EFI): C00135_2
Molport: MolPort-009-193-260, MolPort-001-779-923, MolPort-004-946-873, MolPort-003-913-419
Acros Organics: 16615...881 total

ref: mol2, SDF, SMILES, flexibase
-3.00,1.48,-37.85,4,5,0, 155.157, 3
lo: mol2, SDF, SMILES, flexibase
-3.00,1.96,-79.54,5,5,1, 156.165, 3

Similar to: 6661404, 18274816, 19014871, 31520176, 31542513, ... 14 in total.
895081
 
#80

ChemMol: 30107806, 44005581, 80101226, 1201556, 44003866, 30104300
eMolecules: 2332250, 475729, 2771519
Enolase via KEGG (EFI): C00158_1
Molport: MolPort-035-395-789, MolPort-002-333-328
Scientific Exchange: M-241613...2191 total

ref: mol2, SDF, SMILES, flexibase
-1.98,3.22,-217.8,1,7,-3, 189.099, 5
mid: mol2, SDF, SMILES, flexibase
-1.98,1.24,-131.87,2,7,-2, 190.107, 5
lo: mol2, SDF, SMILES, flexibase
-1.98,-0.74,-64.58,3,7,-1, 191.115, 5

Similar to: 33796753, 33796754,
1331
 
#81

ChemMol: 44008126, 97900396
Molport: MolPort-003-872-120
Active BioPharma: 776
AKOS: AKOS015895087
American Custom Chemicals Corp.: API0002487...122 total

ref: mol2, SDF, SMILES, flexibase
3.86,11.13,-37.52,1,2,1, 280.391, 3

Similar to: 35788618, 1148,
3881368
 
#82

eMolecules: 31660735, 26416986, 439941
Molport: MolPort-001-790-881, MolPort-002-521-377, MolPort-002-679-133
TCM Database @ Taiwan: tcm03_005006
Acros Organics: BTB15228
AK Scientific: Y9202...94 total

ref: mol2, SDF, SMILES, flexibase
1.38,3.54,-31.67,2,2,1, 170.276, 1

Similar to: 4082602, 5535326, 5748888, 34549110, ... 10 in total.
3881680
 
#83

ChemMol: 30101024, 1030674
eMolecules: 1012601, 206975602
Molport: MolPort-001-742-609, MolPort-002-507-202
Scientific Exchange (make on demand): M-981890
TCM Database @ Taiwan: tcm03_001422...113 total

ref: mol2, SDF, SMILES, flexibase
3.03,8.23,-43.02,2,3,1, 295.406, 3
lo: mol2, SDF, SMILES, flexibase
3.03,8.66,-91.1,3,3,2, 296.414, 3

Similar to: 56950, 155697, 404802, 586523, 967791, ... 7 in total.
416
 
#84

ChemMol: 44010916, 44005512, 30108610
Molport: MolPort-003-666-813
AK Scientific: U685
AKOS: AKOS015895575
Angene Building Blocks: AGN-PC-0R85PC...135 total

ref: mol2, SDF, SMILES, flexibase
2.85,3.41,-59.96,6,5,1, 329.42, 8
hi: mol2, SDF, SMILES, flexibase
2.85,4.41,-83.5,5,5,0, 328.412, 8

Similar to: 4319, 403010, 403011, 27736185, 27736188, ... 9 in total.
403011
 
#85

ChemMol: 44005512, 44010916, 30108610
Molport: MolPort-003-666-813
AK Scientific: U685
AKOS: AKOS015895575
Angene Building Blocks: AGN-PC-0R85PC...132 total

ref: mol2, SDF, SMILES, flexibase
2.85,3.42,-60.25,6,5,1, 329.42, 8
hi: mol2, SDF, SMILES, flexibase
2.85,4.43,-83.73,5,5,0, 328.412, 8

Similar to: 35792435, 416, 4319,
4319
 
#86

ChemMol: 30108610, 44005512, 44010916
Molport: MolPort-003-666-813
AK Scientific: U685, K296
AKOS: AKOS015895575
Angene Building Blocks: AGN-PC-0R85PC...153 total

ref: mol2, SDF, SMILES, flexibase
2.85,3.45,-59.65,6,5,1, 329.42, 8
hi: mol2, SDF, SMILES, flexibase
2.85,4.46,-83.75,5,5,0, 328.412, 8

Similar to: 403010, 403011, 27736185, 27736188, 27736190, ... 9 in total.
403010
 
#87

ChemMol: 44010916, 44005512, 30108610
Molport: MolPort-003-666-813
AK Scientific: U685
AKOS: AKOS015895575
Angene Building Blocks: AGN-PC-0R85PC...132 total

ref: mol2, SDF, SMILES, flexibase
2.85,3.46,-59.33,6,5,1, 329.42, 8
hi: mol2, SDF, SMILES, flexibase
2.85,4.47,-83.37,5,5,0, 328.412, 8

Similar to: 3644967, 3644968, 35792435,
3978029
 
#88

ChemMol: 30101937
eMolecules: 35780101
Molport: MolPort-003-983-423
AKOS: AKOS015896089
American Custom Chemicals Corp.: API0002057...63 total

ref: mol2, SDF, SMILES, flexibase
2.06,1.14,-37.29,5,7,1, 425.999, 7
hi: mol2, SDF, SMILES, flexibase
2.06,-1.13,-8.16,4,7,0, 424.991, 7

Similar to: 3978079, 3978080, 4038341, 4245609, 4545360, ... 42 in total.
3978028
 
#89

eMolecules: 35780101
Molport: MolPort-016-633-350, MolPort-003-983-423, MolPort-035-395-745
AKOS: AKOS015896089
American Custom Chemicals Corp.: API0002057
BioSynth: W-107799...74 total

ref: mol2, SDF, SMILES, flexibase
2.06,1.81,-37.41,5,7,1, 425.999, 7
hi: mol2, SDF, SMILES, flexibase
2.06,-0.5,-7.76,4,7,0, 424.991, 7

Similar to: 3978029, 3978079, 3978080, 4038341, 4245609, ... 42 in total.
2041067
 
#90

Molport: MolPort-001-791-365
Acros Organics: 15907
AKOS: AKOS000227246
Aldrich CPR: S835676|ALDRICH
Alfa-Aesar: L15495...123 total

ref: mol2, SDF, SMILES, flexibase
1.99,5.16,-33.98,2,1,1, 130.255, 4

Similar to: 5283961, 32219017, 34598812,
1700069
 
#91

Acros Organics: 14704
AK Scientific: R278
Chembo Pharma: KB-13024
Enamine Building Blocks: EN300-19781
FineTech: FT-0608156...72 total

ref: mol2, SDF, SMILES, flexibase
3.06,7.36,-9.35,0,3,0, 173.171, 1
4693575
 
#92

ChemMol: 44014038, 30109047, 30115110, 44008293, 97900437, 30101576, 2100100, 44002046
eMolecules: 592969
Molport: MolPort-005-940-841, MolPort-016-633-260, MolPort-023-220-389, MolPort-003-849-702, MolPort-016-633-358
Active BioPharma: 914
AK Scientific: K253...443 total

ref: mol2, SDF, SMILES, flexibase
2.41,3.99,-43.94,2,6,1, 346.432, 5
hi: mol2, SDF, SMILES, flexibase
2.41,3.56,-24.45,1,6,0, 345.424, 5

Similar to: 38494920, 38494921,
4693574
 
#93

ChemMol: 44014038, 97900437, 30109047, 44002046, 44008293, 30101576, 2100100
eMolecules: 592969
Molport: MolPort-016-633-260, MolPort-005-940-841, MolPort-016-633-358, MolPort-003-849-702, MolPort-023-220-389
Active BioPharma: 914
AK Scientific: M379...378 total

ref: mol2, SDF, SMILES, flexibase
2.41,4.06,-43.78,2,6,1, 346.432, 5
hi: mol2, SDF, SMILES, flexibase
2.41,3.62,-13.05,1,6,0, 345.424, 5

Similar to: 38494920, 38494921,
3873157
 
#94

Molport: MolPort-003-666-401
AK Scientific: 0804AB, H534
AKOS: AKOS015895388, AKOS015964770
Amadis Chemical: A845801
Ark Pharm Building Blocks: AK-51350...138 total

ref: mol2, SDF, SMILES, flexibase
0.08,9.21,-91.57,2,6,0, 351.353, 3
mid: mol2, SDF, SMILES, flexibase
-2.66,7.06,-75.32,3,6,1, 352.361, 2
hi: mol2, SDF, SMILES, flexibase
0.08,7.97,-58.15,1,6,-1, 350.345, 3

Similar to: 5848065, 5848071, 34382561, 34382562, 39283121, ... 6 in total.
3873156
 
#95

Molport: MolPort-003-666-401
AK Scientific: H534, 0804AB
AKOS: AKOS015895388, AKOS015964770
Amadis Chemical: A845801
Ark Pharm Building Blocks: AK-51350...126 total

ref: mol2, SDF, SMILES, flexibase
0.08,9.21,-94.07,2,6,0, 351.353, 3
mid: mol2, SDF, SMILES, flexibase
-2.66,7.04,-75.93,3,6,1, 352.361, 2
hi: mol2, SDF, SMILES, flexibase
0.08,7.94,-58.12,1,6,-1, 350.345, 3

Similar to: 5848065, 5848071, 34382561, 34382562, 39283121, ... 6 in total.
19594549
 
#96

eMolecules: 538022
AK Scientific: K259
AKOS: AKOS015838626
BOC Sciences BB: 104142-71-4
Bosche Scientific: E0020...104 total

ref: mol2, SDF, SMILES, flexibase
-0.38,8.61,-95.06,2,7,0, 320.324, 3
hi: mol2, SDF, SMILES, flexibase
-0.38,7.3,-57.43,1,7,-1, 319.316, 3
lo: mol2, SDF, SMILES, flexibase
-3.97,7.35,-79.58,3,7,1, 321.332, 2

Similar to: 34339020, 34339022, 36472400, 36472402, 38494279, ... 14 in total.
20220
 
#97

ChemMol: 30112836, 30117012, 80101255, 44005972, 80101523, 44002203, 2100095
eMolecules: 485830, 35780848
Molport: MolPort-002-338-774
Scientific Exchange (make on demand): T-030745, K-013149
Acros Organics: 44962...340 total

ref: mol2, SDF, SMILES, flexibase
-0.70,9.07,-109.14,2,6,0, 331.347, 3
mid: mol2, SDF, SMILES, flexibase
-3.45,7.06,-88.49,3,6,1, 332.355, 2
hi: mol2, SDF, SMILES, flexibase
-0.70,7.77,-65.4,1,6,-1, 330.339, 3

Similar to: 597112, 5834907, 5839741, 5839751, 5849791, ... 36 in total.
19632927
 
#98

ChemMol: 30103715, 97900351, 44014854, 44003508
Active BioPharma: 665
AK Scientific: O383
APIChem: AC-2133
Ark Pharm Building Blocks: AK162585...119 total

ref: mol2, SDF, SMILES, flexibase
1.34,6.24,-43.52,2,7,1, 352.418, 2
mid: mol2, SDF, SMILES, flexibase
1.34,6.04,-38.61,2,7,1, 352.418, 2
mid: mol2, SDF, SMILES, flexibase
1.34,3.86,-15.5,1,7,0, 351.41, 2
lo: mol2, SDF, SMILES, flexibase
1.34,6.41,-88.36,3,7,2, 353.426, 2

Similar to: 33821974, 38794410, 5162635,
1530756
 
#99

ChemMol: 44004367, 80100773, 2200766, 30104981
eMolecules: 975588
Molport: MolPort-002-319-710
Scientific Exchange (make on demand): R-035369
Acros Organics: 20730...170 total

ref: mol2, SDF, SMILES, flexibase
0.99,4.14,-40.86,4,4,1, 236.339, 6

Similar to: 1759873, 2247555, 5847328, 5847344, 5847351, ... 8 in total.
3802189
 
#100

Enolase via KEGG (EFI): C06427_1
TCM Database @ Taiwan: 26179, tcm03_004930
Acros Organics: 30282
AK Scientific: M621
American Custom Chemicals Corp.: API0003181...162 total

ref: mol2, SDF, SMILES, flexibase
5.84,13.66,-43.79,0,2,-1, 277.428, 13
lo: mol2, SDF, SMILES, flexibase
5.84,11.68,-5.61,1,2,0, 278.436, 13

Similar to: 4474613, 4521470, 4543555, 4543724, 4543779, ... 39 in total.

Old detail retrieval took 2 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 = 666 ) limit 0,100

Smiles were