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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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4096682
 
#1

American Custom Chemicals Corp.: CHM0008999
Apollo Scientific Bioactives: BISC1033
Ryan Scientific: 107-58994
Sigma Aldrich (Building Blocks): 705705|ALDRICH
Tetrahedron Building Blocks: TS58995...37 total

ref: mol2, SDF, SMILES, flexibase
3.06,0.19,-9.4,1,3,0, 300.398, 1

Similar to: 5750937, 5750999, 5764432, 5764551, 31702697, ... 11 in total.
5529858
 
#2

TCM Database @ Taiwan: tcm03_004030
Chemical Block: A2507/0106565
TimTec Building Blocks: SBB001841
Bovine Metabolome: BMDB00015
Food Database: FDB021872...16 total

ref: mol2, SDF, SMILES, flexibase
2.53,-1.85,-13.19,2,4,0, 346.467, 2

Similar to: 38215088, 38215089, 38215090, 38215091, ... 4 in total.
5529867
 
#3

Bovine Metabolome: BMDB00015
Food Database: FDB021872
HMDB Endogenous: HMDB00015
HMDB Food: HMDB00015
Human Metabolome Database: HMDB00015...12 total

ref: mol2, SDF, SMILES, flexibase
2.53,-1.53,-12.87,2,4,0, 346.467, 2

Similar to: 38215088, 38215089, 38215090, 38215091, ... 4 in total.
3860956
 
#4

Molport: MolPort-002-507-128
TCM Database @ Taiwan: 39261
American Custom Chemicals Corp.: SHG0000061
Ark Pharm Building Blocks: AK116021
BePharm Building Blocks: B122289...65 total

ref: mol2, SDF, SMILES, flexibase
2.53,5.26,-12.98,2,4,0, 346.467, 2

Similar to: 4340402, 4805097, 4805098, 4805101, 4805102, ... 34 in total.
40164188
 
#5

Bovine Metabolome: BMDB00015
Food Database: FDB021872
HMDB Endogenous: HMDB00015
HMDB Food: HMDB00015
Human Metabolome Database: HMDB00015...12 total

ref: mol2, SDF, SMILES, flexibase
2.53,5.37,-13,2,4,0, 346.467, 2

Similar to: 31554563, 155900, 1067652, 3860956, 3875994, ... 10 in total.
3833823
 
#6

ChemMol: 44008297
Scientific Exchange (make on demand): F-434603
AK Scientific: N730
AKOS: AKOS005111365
Alinda: IBS-L0214146...68 total

ref: mol2, SDF, SMILES, flexibase
2.80,8.44,-13.86,1,3,0, 330.468, 2

Similar to: 4340391, 4416912, 4416913, 4416914, 4416915, ... 47 in total.
3861661
 
#7

ChemMol: 30105139
Molport: MolPort-002-524-582, MolPort-002-506-907
TCM Database @ Taiwan: 39087
Acros Organics: 21539
AK Scientific: H110...96 total

ref: mol2, SDF, SMILES, flexibase
3.43,6.76,-6.06,1,2,0, 290.447, 0
3861550
 
#8

ChemMol: 44024390, 30105143
Molport: MolPort-023-220-261
TCM Database @ Taiwan: tcm03_000441
Acros Organics: 20419
AK Scientific: H126...95 total

ref: mol2, SDF, SMILES, flexibase
3.43,6.9,-6.34,1,2,0, 290.447, 0
3860325
 
#9

BioSynth: W-106230
Bosche Scientific: D5972
FineTech: FT-0621393
Labotest: LT00847228
Sigma Aldrich (Building Blocks): 30800|SIGMA...36 total

ref: mol2, SDF, SMILES, flexibase
7.44,12.7,-2.05,1,1,0, 384.648, 5

Similar to: 5339985, 5339986, 5339988, 5339990, 5758784, ... 55 in total.
5276360
 
#10

Bovine Metabolome: BMDB00037
Food Database: FDB021883
HMDB Endogenous: HMDB00037
HMDB Food: HMDB00037
Human Metabolome Database: HMDB00037...9 total

ref: mol2, SDF, SMILES, flexibase
1.16,6.6,-15.07,2,5,0, 360.45, 3
5276373
 
#11

Bovine Metabolome: BMDB00037
Food Database: FDB021883
HMDB Endogenous: HMDB00037
HMDB Food: HMDB00037
Human Metabolome Database: HMDB00037...8 total

ref: mol2, SDF, SMILES, flexibase
1.16,4.61,-17.19,2,5,0, 360.45, 3
5276361
 
#12

Bovine Metabolome: BMDB00037
Food Database: FDB021883
HMDB Endogenous: HMDB00037
HMDB Food: HMDB00037
Human Metabolome Database: HMDB00037...9 total

ref: mol2, SDF, SMILES, flexibase
1.16,4.65,-17.87,2,5,0, 360.45, 3
5276374
 
#13

Bovine Metabolome: BMDB00037
Food Database: FDB021883
HMDB Endogenous: HMDB00037
HMDB Food: HMDB00037
Human Metabolome Database: HMDB00037...9 total

ref: mol2, SDF, SMILES, flexibase
1.16,4.75,-17.27,2,5,0, 360.45, 3
4428526
 
#14

ChemMol: 30100956
American Custom Chemicals Corp.: SHG0000068
APIChem: AC-11042
BePharm Building Blocks: B21901
BioSynth: W-104936...107 total

ref: mol2, SDF, SMILES, flexibase
3.06,9.29,-10.68,0,2,0, 286.415, 0

Similar to: 16028035, 16028039, 105229, 120294, 1041186, ... 11 in total.
4340309
 
#15

Sigma Aldrich (Building Blocks): 705594|ALDRICH
Bovine Metabolome: BMDB00063
CSF Metabolome SMPDB: HMDB00063
Food Database: FDB021888
HMDB Endogenous: HMDB00063...14 total

ref: mol2, SDF, SMILES, flexibase
1.62,-3.47,-14.16,3,5,0, 362.466, 2

Similar to: 607920, 622165, 1187952, 1280145, 1608681, ... 9 in total.
3875383
 
#16

ChemMol: 80101341
Molport: MolPort-002-506-911
Acros Organics: 11019
Alfa-Aesar: A11470
American Custom Chemicals Corp.: BAR0001654...805 total

ref: mol2, SDF, SMILES, flexibase
7.62,12.78,-1.53,1,1,0, 386.664, 5
2516840
 
#17

Aronis: a01263
J&K Chemical: A01156754
Tetrahedron Building Blocks: TS80594
Aronis (Make on Request): ASKVIRT/33916
AKOS BB (make-on-demand): AKOS015901540...78 total

ref: mol2, SDF, SMILES, flexibase
7.62,12.94,-1.98,1,1,0, 386.664, 5

Similar to: 3978429, 3978430, 3978431, 3978432, 3978780, ... 289 in total.
3830641
 
#18

Scientific Exchange (make on demand): POD_01/0675
Aldrich CPR: R181617|ALDRICH, S964778|ALDRICH, R181587|ALDRICH
Alinda Building Blocks: ALBB-023670
ChemDiv BuildingBlocks: BB57-4920
Element Store BB: b2star-53-43-0...60 total

ref: mol2, SDF, SMILES, flexibase
3.25,7.14,-6.11,1,2,0, 288.431, 0

Similar to: 3882018, 3882019, 3882020, 3882021, 3977900, ... 45 in total.
3830643
 
#19

Scientific Exchange (make on demand): POD_01/0675
Aldrich CPR: R181617|ALDRICH, S964778|ALDRICH, R181587|ALDRICH
Alinda Building Blocks: ALBB-023670
ChemDiv BuildingBlocks: BB57-4920
Element Store BB: b2star-53-43-0...57 total

ref: mol2, SDF, SMILES, flexibase
3.25,7.25,-6.07,1,2,0, 288.431, 0

Similar to: 3882018, 3882019, 3882020, 3882021, 5273694, ... 22 in total.
4082210
 
#20

Molport: MolPort-002-527-265
IBScreen NP: STOCK1N-54329
MicroSource Pharmakon: 01505083
MicroSource World Drugs: 01505083
Bovine Metabolome: BMDB00077...43 total

ref: mol2, SDF, SMILES, flexibase
3.25,7.09,-6.2,1,2,0, 288.431, 0

Similar to: 25541755, 25541760, 34649136, 34875158, ... 13 in total.
3807917
 
#21

ChemMol: 30100413, 44016233
Molport: MolPort-002-527-265, MolPort-003-929-763
TCM Database @ Taiwan: 39089
Acros Organics: 15498
AKOS: AKOS015995299...153 total

ref: mol2, SDF, SMILES, flexibase
3.25,6.94,-6.17,1,2,0, 288.431, 0

Similar to: 3882018, 3882019, 3882020, 3882021, 3977900, ... 64 in total.
3079337
 
#22

TCM Database @ Taiwan: tcm03_001372
Acros Organics: 38672, 11029
AK Scientific: 2907AC, P576, K112
Alfa-Aesar: L00860, A15828, B24443
Angene Building Blocks: AGN-PC-0038JN...774 total

ref: mol2, SDF, SMILES, flexibase
-4.24,2.42,-27.92,1,2,1, 104.173, 2
18006959
 
#23

TCM Database @ Taiwan: tcm03_002633
Acros Organics: 11770
AKOS: AKOS008145350
Alfa-Aesar: A18402
Ark Pharm Building Blocks: AK113597...69 total

ref: mol2, SDF, SMILES, flexibase
-3.09,-12.44,-11.19,6,6,0, 182.172, 5

Similar to: 39374596, 39374597, 39374598, 39374599, ... 9 in total.
85551898
 
#24

Bovine Metabolome: BMDB00140, BMDB04978
HMDB Endogenous: HMDB04978, HMDB00140
HMDB Food: HMDB00140, HMDB04978
Human Metabolome Database: HMDB00140, HMDB04978
SMPDB Small Molecule Pathway Database: HMDB00140...11 total

ref: mol2, SDF, SMILES, flexibase
10.11,17.61,-11.84,6,9,0, 812.271, 41
85551900
 
#25

Bovine Metabolome: BMDB00140
ChEBI: CHEBI:75186
HMDB Endogenous: HMDB00140
HMDB Food: HMDB00140
Human Metabolome Database: HMDB00140...8 total

ref: mol2, SDF, SMILES, flexibase
10.11,18.2,-12.78,6,9,0, 812.271, 41
13509425
 
#26

ChemMol: 30100976, 44032024, 44010133
eMolecules: 511617, 4363881
Molport: MolPort-002-506-974
TCM Database @ Taiwan: tcm03_002896, tcm03_006462
Acros Organics: 11784...236 total

ref: mol2, SDF, SMILES, flexibase
3.24,7.14,-7.63,1,2,0, 270.372, 0

Similar to: 38539477,
13520815
 
#27

ChemMol: 2101394, 30117292, 2101389, 44000631, 1203050, 30100431
TCM Database @ Taiwan: 37474, 31155, tcm03_006461
Acorn PharmaTech: ACN-S003579
Acros Organics: 43632
AK Scientific: H061...441 total

ref: mol2, SDF, SMILES, flexibase
3.43,4.8,-5.19,2,2,0, 272.388, 0
3815418
 
#28

eMolecules: 26404990
Molport: MolPort-002-512-277, MolPort-030-084-234
American Custom Chemicals Corp.: CHM0017590
BioSynth: Q-201072
Bosche Scientific: E4111...160 total

ref: mol2, SDF, SMILES, flexibase
2.51,1.56,-6.31,3,3,0, 288.387, 0

Similar to: 3881360, 3977996, 3977997, 3977998, 4213126, ... 14 in total.
6500184
 
#29

ChemMol: 30104216, 44003816
Acros Organics: 16441
APIChem: AC-14899
Aronis: a01265
BioSynth: Q-101251...273 total

ref: mol2, SDF, SMILES, flexibase
3.25,7.07,-7.05,1,2,0, 288.431, 0
ref: mol2, SDF, SMILES, flexibase
3.99,5.16,-4.08,2,2,0, 288.431, 0

Similar to: 11592545, 11592546, 103270, 490793, 490794, ... 11 in total.
49153
 
#30

ChemMol: 44002308, 30103074, 30101935, 30101550
eMolecules: 1180877
Molport: MolPort-005-934-321
TCM Database @ Taiwan: tcm03_008400, tcm03_008909
Acros Organics: 14899...512 total

ref: mol2, SDF, SMILES, flexibase
-3.45,2.52,-31.62,3,5,1, 265.362, 4
lo: mol2, SDF, SMILES, flexibase
-3.45,2.98,-89.37,4,5,2, 266.37, 4

Similar to: 3652493, 3652495, 5159729, 34645390, 39240009, ... 5 in total.
2036848
 
#31

ChemMol: 30101593
eMolecules: 594077
Molport: MolPort-003-934-329, MolPort-001-785-965
Scientific Exchange (make on demand): POD_59/0269
TCM Database @ Taiwan: tcm03_007351...267 total

ref: mol2, SDF, SMILES, flexibase
-0.76,-5.52,-24.21,5,10,0, 376.369, 5

Similar to: 3647620, 3649541, 3649884, 3650034, 3650334, ... 20 in total.
18279893
 
#32

ChemMol: 30102836
eMolecules: 485733
Molport: MolPort-003-928-393
Acros Organics: 13273, 12534, 38654, 42392
Aldrich CPR: S641154|ALDRICH...413 total

ref: mol2, SDF, SMILES, flexibase
-3.09,-11.21,-11.01,6,6,0, 182.172, 5

Similar to: 39374596, 39374597, 39374598, 39374599, ... 4 in total.
12493502
 
#33

Bovine Metabolome: BMDB00253
CSF Metabolome SMPDB: HMDB00253
Food Database: FDB021920
HMDB Endogenous: HMDB00253
HMDB Food: HMDB00253...10 total

ref: mol2, SDF, SMILES, flexibase
3.99,8.11,-6.42,1,2,0, 316.485, 1

Similar to: 6415760, 6415855, 6417172, 6417225, 18718, ... 13 in total.
1691515
 
#34

Ark Pharm Building Blocks: AK162409
Molport BB: MolPort-009-198-793
Ryan Scientific BB: 074-57705
Tetrahedron Building Blocks: TS76852
Toronto Research Chemicals: P712205...30 total

ref: mol2, SDF, SMILES, flexibase
3.99,0.11,-5.83,1,2,0, 316.485, 1

Similar to: 3882018, 3882019, 3882020, 3882021, 3977900, ... 81 in total.
6920409
 
#35

Anward: ANW-16221
Chembo Pharma: KB-225990
Indofine: 027114
Tractus: TRA0008794, TRA0144076
BMRB via PubChem: bmse000484...49 total

ref: mol2, SDF, SMILES, flexibase
9.62,21.67,-1.06,0,0,0, 410.73, 15

Similar to: 14880577, 32785907, 32785909, 59200290, 59206241, ... 9 in total.
4217475
 
#36

eMolecules: 28206724
Molport: MolPort-003-926-939
TCM Database @ Taiwan: 26866, tcm03_007965
Acros Organics: 41976, 17714, 42450, 22090
AK Scientific: 5903AE...632 total

ref: mol2, SDF, SMILES, flexibase
-3.75,-15.29,-14.88,8,11,0, 342.297, 5

Similar to: 4556538, 4556539, 4556540, 4556541, 5157093, ... 41 in total.
4096762
 
#37

American Custom Chemicals Corp.: API0004375
Sequoia Research Products: 68-42-8
Tetrahedron Building Blocks: TS79036
Bovine Metabolome: BMDB00268
Collaborative Drug Discovery: 1033261...20 total

ref: mol2, SDF, SMILES, flexibase
2.25,-3.96,-11.22,3,4,0, 350.499, 2

Similar to: 6067785, 8551841, 8551842, 8551843, 8551844, ... 24 in total.
12493505
 
#38

Bovine Metabolome: BMDB00268
Food Database: FDB021923
HMDB Endogenous: HMDB00268
HMDB Food: HMDB00268
Human Metabolome Database: HMDB00268...8 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.45,-11.78,3,4,0, 350.499, 2

Similar to: 17020799, 34373291, 36371061, 36371062, 36378626, ... 19 in total.
3831417
 
#39

ChemMol: 30101566, 44002036
TCM Database @ Taiwan: tcm03_008908, 45329, tcm03_006477
Acros Organics: 34707
AK Scientific: N019
American Custom Chemicals Corp.: API0000337...118 total

ref: mol2, SDF, SMILES, flexibase
5.92,9.9,-4.1,1,1,0, 286.459, 5

Similar to: 4097253, 5766288, 7998100, 8637880, 11592544, ... 31 in total.
12493536
 
#40

Bovine Metabolome: BMDB00309, BMDB00388
Food Database: FDB021936, FDB022006
HMDB Endogenous: HMDB00309, HMDB00388
HMDB Food: HMDB00388, HMDB00309
Human Metabolome Database: HMDB00309...12 total

ref: mol2, SDF, SMILES, flexibase
3.07,4.19,-14.63,2,3,0, 304.43, 0

Similar to: 12493559, 12493563, 14452780, 14452781, 14452782, ... 11 in total.
12493530
 
#41

Bovine Metabolome: BMDB00309, BMDB00388
Food Database: FDB021936, FDB022006
HMDB Endogenous: HMDB00309, HMDB00388
HMDB Food: HMDB00388, HMDB00309
Human Metabolome Database: HMDB00309...12 total

ref: mol2, SDF, SMILES, flexibase
3.07,4.06,-15.88,2,3,0, 304.43, 0

Similar to: 12493536, 12493559, 12493563, 14452780, 14452781, ... 11 in total.
6067733
 
#42

AK Scientific: Z1964
BOC Sciences BB (Depleted): 18186-49-7
Bovine Metabolome: BMDB00313
ChEMBL19: CHEMBL1908079
Collaborative Drug Discovery: 1033188...15 total

ref: mol2, SDF, SMILES, flexibase
2.33,-2.91,-7.64,2,3,0, 286.371, 0

Similar to: 38420653, 40827784, 40827787, 40827790, ... 8 in total.
12493539
 
#43

Bovine Metabolome: BMDB00314
Collaborative Drug Discovery: 1033274
Food Database: FDB021941
HMDB Endogenous: HMDB00314
HMDB Food: HMDB00314...11 total

ref: mol2, SDF, SMILES, flexibase
1.99,0.58,-10.8,4,5,0, 366.498, 2

Similar to: 25548195, 25548200, 25554870, 31483208, 31483211, ... 34 in total.
4097107
 
#44

Tetrahedron Building Blocks: TS63801
Bovine Metabolome: BMDB00315
ChEBI: CHEBI:771
ChEMBL19: CHEMBL1908004
Collaborative Drug Discovery: 1033302...21 total

ref: mol2, SDF, SMILES, flexibase
3.08,-2.79,-6.61,2,3,0, 332.484, 1

Similar to: 4097108, 4097109, 6692759, 6692771, 6692791, ... 14 in total.
4095550
 
#45

American Custom Chemicals Corp.: BAR0001613, MTB0000001
Chembo Pharma: KB-64820
Ryan Scientific: 107-58986, 107-58987
Sigma Aldrich (Building Blocks): 710806|ALDRICH, 710792|ALDRICH
Biocyc via PubChem: 18-HYDROXYCORTICOSTERONE...26 total

ref: mol2, SDF, SMILES, flexibase
0.71,-2.73,-14.1,3,5,0, 362.466, 3

Similar to: 4095551, 33897448, 33897449, 33897450, 33897451, ... 9 in total.
12493547
 
#46

NCI Plated 2007: 71306
Bovine Metabolome: BMDB00322
Food Database: FDB021948
HMDB Endogenous: HMDB00322
HMDB Food: HMDB00322...9 total

ref: mol2, SDF, SMILES, flexibase
2.33,4.09,-5.74,2,3,0, 304.43, 0

Similar to: 12493552, 13481162, 13481163, 13481164, 13481165, ... 8 in total.
12493552
 
#47

Bovine Metabolome: BMDB00322
Food Database: FDB021948
HMDB Endogenous: HMDB00322
HMDB Food: HMDB00322
Human Metabolome Database: HMDB00322...8 total

ref: mol2, SDF, SMILES, flexibase
2.33,4.02,-5.61,2,3,0, 304.43, 0

Similar to: 13481162, 13481163, 13481164, 13481165, 15046321, ... 9 in total.
12493543
 
#48

Bovine Metabolome: BMDB00322
Food Database: FDB021948
HMDB Endogenous: HMDB00322
HMDB Food: HMDB00322
Human Metabolome Database: HMDB00322...10 total

ref: mol2, SDF, SMILES, flexibase
2.33,3.88,-6.5,2,3,0, 304.43, 0

Similar to: 12493547, 12493552, 13481162, 13481163, 13481164, ... 9 in total.
4803675
 
#49

Alfa Chemistry (Depleted): ACM1159666
BOC Sciences BB (Depleted): 1159-66-6
Bovine Metabolome: BMDB00322
Collaborative Drug Discovery: 1033233
Food Database: FDB021948...15 total

ref: mol2, SDF, SMILES, flexibase
2.33,-3.1,-6.14,2,3,0, 304.43, 0

Similar to: 12493543, 12493547, 12493552, 15046321, 15046324, ... 8 in total.
12493563
 
#50

Bovine Metabolome: BMDB00324, BMDB00388
Food Database: FDB021950, FDB022006
HMDB Endogenous: HMDB00324, HMDB00388
HMDB Food: HMDB00388, HMDB00324
Human Metabolome Database: HMDB00324...12 total

ref: mol2, SDF, SMILES, flexibase
3.07,4.2,-16,2,3,0, 304.43, 0

Similar to: 14452780, 14452781, 14452782, 14452783, 32192037, ... 11 in total.
12493559
 
#51

Bovine Metabolome: BMDB00324, BMDB00388
Food Database: FDB021950, FDB022006
HMDB Endogenous: HMDB00324, HMDB00388
HMDB Food: HMDB00388, HMDB00324
Human Metabolome Database: HMDB00324...12 total

ref: mol2, SDF, SMILES, flexibase
3.07,4.06,-15.16,2,3,0, 304.43, 0

Similar to: 12493563, 14452780, 14452781, 14452782, 14452783, ... 11 in total.
12493586
 
#52

Bovine Metabolome: BMDB00332
Collaborative Drug Discovery: 1033318
Food Database: FDB021957
HMDB Endogenous: HMDB00332
HMDB Food: HMDB00332...12 total

ref: mol2, SDF, SMILES, flexibase
0.89,2.38,-18.15,3,6,0, 376.449, 3

Similar to: 38623159, 38623164, 38623169, 38623174, ... 4 in total.
26301
 
#53

AK Scientific: Z1964
Sigma Aldrich (Building Blocks): 731641|ALDRICH
Tetrahedron Building Blocks: TS34969
Toronto Research Chemicals: H941900, H941902
BOC Sciences BB (Depleted): 18186-49-7...32 total

ref: mol2, SDF, SMILES, flexibase
2.33,3.78,-7.98,2,3,0, 286.371, 0

Similar to: 1319963, 4096683, 6067733, 38420653, 40827784, ... 8 in total.
3815419
 
#54

Cayman Chemical: 13019
Sigma Aldrich (Building Blocks): H3131|SIGMA
Tetrahedron Building Blocks: TS35155
Toronto Research Chemicals: H941892, H941890
BindingDB.org: 50262140...39 total

ref: mol2, SDF, SMILES, flexibase
2.94,2.72,-7.57,3,3,0, 288.387, 0

Similar to: 4546563, 25757123, 31484486, 31484488, 31484491, ... 9 in total.
4096681
 
#55

American Custom Chemicals Corp.: CHM0008834
Tetrahedron Building Blocks: TS54939
Toronto Research Chemicals: H941945, H941947
Bovine Metabolome: BMDB00343
ChEBI: CHEBI:1156...27 total

ref: mol2, SDF, SMILES, flexibase
2.75,-1.75,-10.23,2,3,0, 286.371, 0

Similar to: 4546817, 31540062, 33587910, 33587911, 33963989, ... 10 in total.
12493591
 
#56

Bovine Metabolome: BMDB00344
ChEMBL12: CHEMBL1077879
ChEMBL19: CHEMBL1077879
Collaborative Drug Discovery: 1033194
Food Database: FDB021967...13 total

ref: mol2, SDF, SMILES, flexibase
3.56,6.88,-7.39,1,3,0, 316.441, 2

Similar to: 33777490, 36470058, 1637510, 3818826, 3870818, ... 10 in total.
4213126
 
#57

AK Scientific: X2087
Ark Pharm Building Blocks: AK122202
BOC Sciences BB: 221093-41-0
Cayman Chemical: 10006484
Chembo Pharma: KB-277511...40 total

ref: mol2, SDF, SMILES, flexibase
2.51,2.81,-7.02,3,3,0, 288.387, 0

Similar to: 585979, 1736208, 2545080, 3201932, 3815418, ... 7 in total.
4096636
 
#58

BindingDB.org: 50388516
BOC Sciences BB (Depleted): 1232-73-1
Bovine Metabolome: BMDB00352
ChEBI: CHEBI:27771
ChEMBL19: CHEMBL2057645...24 total

ref: mol2, SDF, SMILES, flexibase
2.33,-3.25,-6.62,2,3,0, 304.43, 0

Similar to: 5276616, 12402591, 12402592, 12402593, 12402594, ... 5 in total.
12493620
 
#59

Bovine Metabolome: BMDB00353
Food Database: FDB021976
HMDB Endogenous: HMDB00353
HMDB Food: HMDB00353
Human Metabolome Database: HMDB00353...6 total

ref: mol2, SDF, SMILES, flexibase
3.11,2.7,-16.82,3,4,0, 348.483, 1

Similar to: 14452780, 14452781, 14452782, 14452783, 32192037, ... 9 in total.
12493614
 
#60

Bovine Metabolome: BMDB00353
Food Database: FDB021976
HMDB Endogenous: HMDB00353
HMDB Food: HMDB00353
Human Metabolome Database: HMDB00353...6 total

ref: mol2, SDF, SMILES, flexibase
3.11,2.58,-16.69,3,4,0, 348.483, 1

Similar to: 12493620, 32192037, 32192038, 33831226, 33831228, ... 5 in total.
12402601
 
#61

Aldrich CPR: R188131|ALDRICH
Sigma Aldrich (Building Blocks): E3750|SIGMA
Bovine Metabolome: BMDB00356
Food Database: FDB021978
HMDB Endogenous: HMDB00356...11 total

ref: mol2, SDF, SMILES, flexibase
2.51,-4.62,-6.56,3,3,0, 288.387, 0

Similar to: 252, 1373, 8866, 525563, 525565, ... 9 in total.
12402603
 
#62

Aldrich CPR: R188131|ALDRICH
Sigma Aldrich (Building Blocks): E3750|SIGMA
Bovine Metabolome: BMDB00356
Food Database: FDB021978
Herbal Ingredients Targets: C0363...12 total

ref: mol2, SDF, SMILES, flexibase
2.51,-4.57,-7.02,3,3,0, 288.387, 0

Similar to: 252, 1373, 8866, 525563, 525565, ... 9 in total.
3881360
 
#63

American Custom Chemicals Corp.: SHG0000046
BOC Sciences BB: 1228-72-4
Tetrahedron Building Blocks: TS35154
Toronto Research Chemicals: E586512
AKOS BB (make-on-demand): AKOS015955556...32 total

ref: mol2, SDF, SMILES, flexibase
2.51,2.65,-6.17,3,3,0, 288.387, 0

Similar to: 38483317, 38607390, 585979, 1736208, 3201932, ... 10 in total.
12493629
 
#64

Bovine Metabolome: BMDB00356
Food Database: FDB021978
HMDB Endogenous: HMDB00356
HMDB Food: HMDB00356
Human Metabolome Database: HMDB00356...10 total

ref: mol2, SDF, SMILES, flexibase
2.51,2.49,-8.28,3,3,0, 288.387, 0

Similar to: 252, 1373, 8866, 525563, 525565, ... 9 in total.
4096634
 
#65

Molport: MolPort-023-221-500
AK Scientific: N721
American Custom Chemicals Corp.: CHM0017604
Ark Pharm Building Blocks: AK163689
Bide Pharmatech BB: BD56055...38 total

ref: mol2, SDF, SMILES, flexibase
3.05,5.06,-5.89,2,3,0, 332.484, 1

Similar to: 39322750, 39322751, 39322752, 39322753, 39322754, ... 19 in total.
4743888
 
#66

American Custom Chemicals Corp.: SHG0000904
Tetrahedron Building Blocks: TS35328
BindingDB.org: 50375560
Bovine Metabolome: BMDB00365, BMDB00546
ChEMBL12: CHEMBL260526...50 total

ref: mol2, SDF, SMILES, flexibase
3.43,-0.33,-5.82,1,2,0, 290.447, 0
13298302
 
#67

NCI Plated 2007: 9899
Bovine Metabolome: BMDB00369
Food Database: FDB021988
HMDB Endogenous: HMDB00369
HMDB Food: HMDB00369...15 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.6,-3.48,2,2,0, 292.463, 0
13298303
 
#68

Bovine Metabolome: BMDB00369
ChEMBL12: CHEMBL121058
Food Database: FDB021988
HMDB Endogenous: HMDB00369
HMDB Food: HMDB00369...15 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.6,-3.31,2,2,0, 292.463, 0
13298301
 
#69

Bovine Metabolome: BMDB00369
Food Database: FDB021988
HMDB Endogenous: HMDB00369
HMDB Food: HMDB00369
Human Metabolome Database: HMDB00493...14 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.68,-3.45,2,2,0, 292.463, 0
3814412
 
#70

ChemMol: 30102351, 30105146
APIChem: AC-12618, AC-16148
BioSynth: W-105485
Sequoia Research Products: 571-20-0
Tetrahedron Building Blocks: TS35544...57 total

ref: mol2, SDF, SMILES, flexibase
3.61,-3.11,-3.45,2,2,0, 292.463, 0

Similar to: 4934429, 4934432, 4934434, 4934435, 4972803, ... 179 in total.
4655105
 
#71

Bovine Metabolome: BMDB00372
ChemDB: 5035326
Food Database: FDB021991
HMDB Endogenous: HMDB00372
HMDB Food: HMDB00372...10 total

ref: mol2, SDF, SMILES, flexibase
2.14,-0.07,-10.67,1,3,0, 284.355, 0

Similar to: 8552350, 8552351, 8552352,
4655107
 
#72

Bovine Metabolome: BMDB00372
ChemDB: 5035326
Food Database: FDB021991
HMDB Endogenous: HMDB00372
HMDB Food: HMDB00372...10 total

ref: mol2, SDF, SMILES, flexibase
2.14,-0.05,-10.9,1,3,0, 284.355, 0

Similar to: 8552350, 8552351, 8552352,
4742853
 
#73

Tetrahedron Building Blocks: TS54750
Bovine Metabolome: BMDB00372
Collaborative Drug Discovery: 1033190
Food Database: FDB021991
HMDB Endogenous: HMDB00372...14 total

ref: mol2, SDF, SMILES, flexibase
2.14,-0.14,-11.03,1,3,0, 284.355, 0

Similar to: 8552350, 8552351, 8552352,
8552351
 
#74

Bovine Metabolome: BMDB00372
Food Database: FDB021991
HMDB Endogenous: HMDB00372
HMDB Food: HMDB00372
Human Metabolome Database: HMDB00372...7 total

ref: mol2, SDF, SMILES, flexibase
2.14,-0.09,-12.35,1,3,0, 284.355, 0

Similar to: 8552352, 8552350, 4655104, 4655105, 4655106, ... 7 in total.
5434436
 
#75

Molport: MolPort-002-507-146, MolPort-002-510-661
AK Scientific: V1408, H581
American Custom Chemicals Corp.: CHM0017601
Ark Pharm Building Blocks: AK103604
BePharm Building Blocks: B235143...90 total

ref: mol2, SDF, SMILES, flexibase
2.86,7.5,-9.66,1,3,0, 330.468, 1

Similar to: 33964021,
13540015
 
#76

Bovine Metabolome: BMDB00380
Collaborative Drug Discovery: 1033193
Food Database: FDB021998
HMDB Endogenous: HMDB00380
HMDB Food: HMDB00380...13 total

ref: mol2, SDF, SMILES, flexibase
3.25,4.8,-6.86,2,3,0, 302.414, 1

Similar to: 34336451, 34336453, 34336455, 34336457, 34433745, ... 9 in total.
12493753
 
#77

Bovine Metabolome: BMDB00382
Food Database: FDB022000
HMDB Endogenous: HMDB00382
HMDB Food: HMDB00382
Human Metabolome Database: HMDB00382...6 total

ref: mol2, SDF, SMILES, flexibase
2.78,2.26,-18.42,3,4,0, 348.483, 2

Similar to: 14452780, 14452781, 14452782, 14452783, 32192037, ... 9 in total.
12493748
 
#78

Bovine Metabolome: BMDB00382
Food Database: FDB022000
HMDB Endogenous: HMDB00382
HMDB Food: HMDB00382
Human Metabolome Database: HMDB00382...6 total

ref: mol2, SDF, SMILES, flexibase
2.78,2.12,-18.11,3,4,0, 348.483, 2

Similar to: 12493753, 14452780, 14452781, 14452782, 14452783, ... 9 in total.
39941899
 
#79

Bovine Metabolome: BMDB00383
Food Database: FDB022001
HMDB Endogenous: HMDB00383
HMDB Food: HMDB00383
Human Metabolome Database: HMDB00383...8 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.68,-4.11,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
39941901
 
#80

Bovine Metabolome: BMDB00383
Food Database: FDB022001
HMDB Endogenous: HMDB00383
HMDB Food: HMDB00383
Human Metabolome Database: HMDB00383...8 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.58,-4.22,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
4023797
 
#81

Molport: MolPort-002-509-029
IBScreen NP: STOCK1N-02546
Mcule: MCULE-5056598626
Bovine Metabolome: BMDB00383
Food Database: FDB022001...13 total

ref: mol2, SDF, SMILES, flexibase
3.61,-2.88,-4.12,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
4023795
 
#82

ChemMol: 30102351
Molport: MolPort-002-509-029
APIChem: AC-12618
IBScreen NP: STOCK1N-02546
Mcule: MCULE-5056598626...42 total

ref: mol2, SDF, SMILES, flexibase
3.61,-2.93,-4.33,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
3818826
 
#83

Molport: MolPort-003-927-295
AK Scientific: X5011
Apollo Scientific Bioactives: BISC1032
Bosche Scientific: M19071
Cayman Chemical: 13021...71 total

ref: mol2, SDF, SMILES, flexibase
3.25,4.79,-6.89,2,3,0, 302.414, 1

Similar to: 3996018, 5855431, 6482664, 7997285, 7999138, ... 28 in total.
4721188
 
#84

Tetrahedron Building Blocks: TS54940
Toronto Research Chemicals: K188750, K188752
Bovine Metabolome: BMDB00406
ChEMBL12: CHEMBL1627347
ChEMBL19: CHEMBL1627347...20 total

ref: mol2, SDF, SMILES, flexibase
2.33,-2.73,-7.53,2,3,0, 286.371, 0

Similar to: 8552347, 8552348, 8552349,
39941903
 
#85

Bovine Metabolome: BMDB00412
Food Database: FDB022028
HMDB Endogenous: HMDB00412
HMDB Food: HMDB00412
Human Metabolome Database: HMDB00412...8 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.58,-3.51,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
39941905
 
#86

Bovine Metabolome: BMDB00412
Food Database: FDB022028
HMDB Endogenous: HMDB00412
HMDB Food: HMDB00412
Human Metabolome Database: HMDB00412...8 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.5,-3.55,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
26958925
 
#87

Bovine Metabolome: BMDB00412
Food Database: FDB022028
HMDB Endogenous: HMDB00412
HMDB Food: HMDB00412
Human Metabolome Database: HMDB00412...7 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.61,-5.44,2,2,0, 292.463, 0
6500050
 
#88

ChemMol: 30102351, 30105146
APIChem: AC-16148, AC-12618
AKOS BB (make-on-demand): AKOS015962217, AKOS015960991
BindingDB.org: 50410527
Bovine Metabolome: BMDB00412...28 total

ref: mol2, SDF, SMILES, flexibase
3.61,-3.18,-3.58,2,2,0, 292.463, 0

Similar to: 1682410, 2114387, 2114389, 2114390, 2539717, ... 9 in total.
12493858
 
#89

Bovine Metabolome: BMDB00418
Collaborative Drug Discovery: 1033317
Food Database: FDB022033
HMDB Endogenous: HMDB00418
HMDB Food: HMDB00418...12 total

ref: mol2, SDF, SMILES, flexibase
0.44,1.72,-14.1,4,6,0, 378.465, 3

Similar to: 14762296, 14762298, 14762300, 14762301, 39340491, ... 10 in total.
3815415
 
#90

ChemMol: 30110893
Molport: MolPort-001-740-064
TCM Database @ Taiwan: 37473
American Custom Chemicals Corp.: API0006694, CHM0017603
APIChem: AC-2168...86 total

ref: mol2, SDF, SMILES, flexibase
3.43,4.82,-4.85,2,2,0, 272.388, 0

Similar to: 3881869, 3881870, 5275868, 5752163, 5752208, ... 38 in total.
12493891
 
#91

Bovine Metabolome: BMDB00430
HMDB Endogenous: HMDB00430
HMDB Food: HMDB00430
Human Metabolome Database: HMDB00430
PubChem: 12895043...9 total

ref: mol2, SDF, SMILES, flexibase
5.32,7.28,-5.11,3,3,0, 416.646, 6

Similar to: 33820671, 33820674, 33820675, 33820676, 33820687, ... 32 in total.
12493887
 
#92

Bovine Metabolome: BMDB00430
HMDB Endogenous: HMDB00430
HMDB Food: HMDB00430
Human Metabolome Database: HMDB00430
Leadscope via PubChem: LS-144719...12 total

ref: mol2, SDF, SMILES, flexibase
5.32,7.23,-4.98,3,3,0, 416.646, 6

Similar to: 33820671, 33820674, 33820691, 33820692, 33820694, ... 27 in total.
8866
 
#93

Bovine Metabolome: BMDB00431
ChEMBL12: CHEMBL1627346
ChEMBL19: CHEMBL2068139, CHEMBL1886122, CHEMBL1627346
Collaborative Drug Discovery: 1033187
Food Database: FDB022041...22 total

ref: mol2, SDF, SMILES, flexibase
2.51,1.47,-6.21,3,3,0, 288.387, 0

Similar to: 525563, 525565, 525566, 585979, 1736208, ... 16 in total.
6067785
 
#94

American Custom Chemicals Corp.: SHG0000072
Sequoia Research Products: 600-63-5
Vesino Industrial Co Ltd: VA10222
Bovine Metabolome: BMDB00449
Collaborative Drug Discovery: 1033277...15 total

ref: mol2, SDF, SMILES, flexibase
2.25,-3.81,-11.02,3,4,0, 350.499, 2

Similar to: 8551841, 8551842, 8551843, 8551844, 12493505, ... 28 in total.
40164254
 
#95

Bovine Metabolome: BMDB00483
HMDB Endogenous: HMDB00483
HMDB Food: HMDB00483
Human Metabolome Database: HMDB00483
PubChem: 53477695...6 total

ref: mol2, SDF, SMILES, flexibase
3.62,3.41,-4.55,5,5,0, 452.676, 5

Similar to: 4293023, 4293024, 4293025, 4293027, 4293029, ... 9 in total.
40164255
 
#96

Bovine Metabolome: BMDB00483
HMDB Endogenous: HMDB00483
HMDB Food: HMDB00483
Human Metabolome Database: HMDB00483
PubChem: 53477695...6 total

ref: mol2, SDF, SMILES, flexibase
3.62,1.71,-7.36,5,5,0, 452.676, 5

Similar to: 4293023, 4293024, 4293025, 4293027, 4293029, ... 9 in total.
40164256
 
#97

Bovine Metabolome: BMDB00483
HMDB Endogenous: HMDB00483
HMDB Food: HMDB00483
Human Metabolome Database: HMDB00483
PubChem: 53477695...6 total

ref: mol2, SDF, SMILES, flexibase
3.62,2.77,-5.03,5,5,0, 452.676, 5

Similar to: 4293023, 4293024, 4293025, 4293027, 4293029, ... 9 in total.
40164257
 
#98

Bovine Metabolome: BMDB00483
HMDB Endogenous: HMDB00483
HMDB Food: HMDB00483
Human Metabolome Database: HMDB00483
PubChem: 53477695...6 total

ref: mol2, SDF, SMILES, flexibase
3.62,2.28,-5.49,5,5,0, 452.676, 5

Similar to: 4293023, 4293024, 4293025, 4293027, 4293029, ... 9 in total.
3875364
 
#99

Molport: MolPort-023-220-261
TCM Database @ Taiwan: 39086
AK Scientific: H126
American Custom Chemicals Corp.: API0002654, SHG0000904
BePharm Building Blocks: B114333...66 total

ref: mol2, SDF, SMILES, flexibase
3.43,6.62,-6.45,1,2,0, 290.447, 0
4706381
 
#100

TCM Database @ Taiwan: 37500
Sigma Aldrich (Building Blocks): 680028|ALDRICH, S4297|SIGMA
TCI: S0386
Tetrahedron Building Blocks: TS81603
Toronto Research Chemicals: S495002...56 total

ref: mol2, SDF, SMILES, flexibase
9.04,1.54,-1.3,1,1,0, 416.734, 6

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 = 748 ) limit 0,100

Smiles were