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

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3079337
 
#1

TCM Database @ Taiwan: tcm03_001372
Acros Organics: 38672, 11029
AK Scientific: P576, 2907AC, 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
4095717
 
#2

ChemMol: 30103301, 44001539, 80101445, 30116871
Molport: MolPort-001-742-476
TCM Database @ Taiwan: 36111, 46276, tcm03_007757, 26387, tcm03_007758
Acros Organics: 13272
AK Scientific: M047...126 total

ref: mol2, SDF, SMILES, flexibase
8.62,13.65,-1.48,1,1,0, 414.718, 6

Similar to: 1532563, 1704723, 1745010, 2048786, 2048787, ... 9 in total.
4096712
 
#3

Molport: MolPort-004-956-055
TCM Database @ Taiwan: 26379
Acros Organics: 13276
AK Scientific: P501
Bosche Scientific: S6246...87 total

ref: mol2, SDF, SMILES, flexibase
7.87,13.71,-1.46,1,1,0, 412.702, 5

Similar to: 1532563, 1704723, 1745010, 2048786, 2048787, ... 9 in total.
119988
 
#4

AfroDb Natural Products: WA_0024
ChemMol: 30104000
eMolecules: 734433, 504042
Molport: MolPort-001-740-232
TCM Database @ Taiwan: tcm03_002727...162 total

ref: mol2, SDF, SMILES, flexibase
1.37,-4.31,-13.19,5,6,0, 290.271, 1

Similar to: 6483714, 14436215, 32221698, 32221699, 32221700, ... 18 in total.
12495554
 
#5

Food Database: FDB022885
HMDB Plant: HMDB02173
Human Metabolome Database: HMDB02173
PubChem: 21252275
Urine Metabolome: HMDB02173...5 total

ref: mol2, SDF, SMILES, flexibase
-1.02,-1.75,-7.59,2,4,0, 146.142, 0

Similar to: 12495559, 12495565, 12495569, 32136423, 32136424, ... 10 in total.
12495565
 
#6

Food Database: FDB022885
HMDB Plant: HMDB02173
Human Metabolome Database: HMDB02173
PubChem: 21252283, 21252284, 21252275
Urine Metabolome: HMDB02173...7 total

ref: mol2, SDF, SMILES, flexibase
-1.02,-1.48,-9.26,2,4,0, 146.142, 0

Similar to: 12495569, 32136423, 32136424, 32136425, 32136426, ... 10 in total.
12495559
 
#7

Food Database: FDB022885
HMDB Plant: HMDB02173
Human Metabolome Database: HMDB02173
PubChem: 21252275, 21252285
Urine Metabolome: HMDB02173...6 total

ref: mol2, SDF, SMILES, flexibase
-1.02,-1.47,-9.18,2,4,0, 146.142, 0

Similar to: 12495565, 12495569, 32136423, 32136424, 32136425, ... 8 in total.
12495569
 
#8

Food Database: FDB022885
HMDB Plant: HMDB02173
Human Metabolome Database: HMDB02173
PubChem: 21252275
Urine Metabolome: HMDB02173...5 total

ref: mol2, SDF, SMILES, flexibase
-1.02,-1.76,-7.58,2,4,0, 146.142, 0

Similar to: 32136423, 32136424, 32136425, 32136426, 34546479, ... 10 in total.
968248
 
#9

ChemMol: 44022711, 30110834
eMolecules: 480952
Molport: MolPort-000-871-215
TCM Database @ Taiwan: tcm03_001754, 30891
Acros Organics: 33488...87 total

ref: mol2, SDF, SMILES, flexibase
3.24,2.4,-6.11,0,1,0, 148.205, 2
4097840
 
#10

TCM Database @ Taiwan: 29353, tcm03_000899
Bovine Metabolome: BMDB02336
ChEMBL12: CHEMBL463312
ChEMBL19: CHEMBL463312
HMDB Plant: HMDB02336...11 total

ref: mol2, SDF, SMILES, flexibase
-0.70,-11.17,-19.03,6,9,0, 354.311, 2
517261
 
#11

ChemMol: 30107868
TCM Database @ Taiwan: 31921
Acorn PharmaTech: ACN-S002346
AK Scientific: O276
APIChem: AC-20263...56 total

ref: mol2, SDF, SMILES, flexibase
1.99,-0.82,-12.51,4,7,0, 316.265, 2

Similar to: 5732490, 5732493, 5732512, 5732514, 6483599, ... 6 in total.
156701
 
#12

ChemMol: 44023003, 30107878, 96700283
eMolecules: 529508
Molport: MolPort-000-861-091, MolPort-001-796-145
TCM Database @ Taiwan: 28861, tcm03_006154
UEFS Natural Products: uefs-442...168 total

ref: mol2, SDF, SMILES, flexibase
2.12,0.88,-10.44,3,5,0, 272.256, 1
hi: mol2, SDF, SMILES, flexibase
2.12,1.87,-51.65,2,5,-1, 271.248, 1

Similar to: 519174, 2146973, 31706969, 31706975, 32266028, ... 9 in total.
3775158
 
#13

TCM Database @ Taiwan: tcm03_001788
AK Scientific: V0166
Ark Pharm Building Blocks: AK114678
BePharm Building Blocks: B15806
Bide Pharmatech BB: BD15806...68 total

ref: mol2, SDF, SMILES, flexibase
-0.75,-3.13,-37.6,5,6,1, 287.247, 1
hi: mol2, SDF, SMILES, flexibase
-0.75,-2.34,-33.22,4,6,0, 286.239, 1
hi: mol2, SDF, SMILES, flexibase
-0.75,-2.34,-39.12,4,6,0, 286.239, 1

Similar to: 4097730, 25761183,
3874317
 
#14

ChemMol: 30101060, 44001556
eMolecules: 529338
Molport: MolPort-001-740-532
TCM Database @ Taiwan: tcm03_006105, 28802
Acros Organics: 15159...85 total

ref: mol2, SDF, SMILES, flexibase
1.39,-5.05,-14,6,8,0, 318.237, 1
mid: mol2, SDF, SMILES, flexibase
1.65,-4.78,-43.31,5,8,-1, 317.229, 1

Similar to: 5783965, 5783969, 6525300, 31706609, 38602746, ... 5 in total.
119983
 
#15

AfroDb Natural Products: BMC_00064, WA_0023, BMC_000104, NA_0034
ChemMol: 30101481, 44001969
eMolecules: 734433, 1935773
Molport: MolPort-001-740-277
TCM Database @ Taiwan: 29198...248 total

ref: mol2, SDF, SMILES, flexibase
1.37,-4.94,-11.51,5,6,0, 290.271, 1

Similar to: 4214953, 14436215, 34331254, 34331255, 34331256, ... 13 in total.
8220175
 
#16

TCM Database @ Taiwan: 27592
BioSynth: W-108152
Cayman Chemical: 10009992
Biocyc via PubChem: CPD1F-130
Bovine Metabolome: BMDB02789...32 total

ref: mol2, SDF, SMILES, flexibase
9.39,19.02,-6.3,2,2,0, 568.886, 10

Similar to: 13397730, 13397733, 14594130, 14594131, 32788421, ... 21 in total.
2151
 
#17

ChemMol: 80101504, 30101273
eMolecules: 532231
Scientific Exchange (make on demand): F-446332
Acros Organics: 25882
AK Scientific: Q815...204 total

ref: mol2, SDF, SMILES, flexibase
-0.95,2.75,-11.27,1,6,0, 180.167, 0
6569100
 
#18

Sigma Aldrich (Building Blocks): C5157|SIGMA
Tetrahedron Building Blocks: TS81106
Toronto Research Chemicals: C155362
Biocyc via PubChem: CPD-8134
ChEBI: CHEBI:19809...33 total

ref: mol2, SDF, SMILES, flexibase
8.31,13.15,-1.45,1,1,0, 400.691, 5

Similar to: 1532563, 1704723, 1745010, 2048786, 2048787, ... 9 in total.
3872446
 
#19

ChemMol: 44027299, 30101515, 97900276
eMolecules: 509332, 27677979
Molport: MolPort-000-861-050
TCM Database @ Taiwan: 27213, tcm03_002699
UEFS Natural Products: uefs-263...143 total

ref: mol2, SDF, SMILES, flexibase
0.94,-1.09,-13.29,4,8,0, 302.194, 0
hi: mol2, SDF, SMILES, flexibase
0.49,-0.46,-37.99,3,8,-1, 301.186, 0
hi: mol2, SDF, SMILES, flexibase
0.94,-0.07,-45.06,3,8,-1, 301.186, 0

Similar to: 38778463,
18068098
 
#20

Molport: MolPort-003-665-711
TCM Database @ Taiwan: tcm03_007350, 26071, tcm03_000192
Acros Organics: 16703, 30287, 22586, 22598
AK Scientific: K573
Alfa-Aesar: L03253...208 total

ref: mol2, SDF, SMILES, flexibase
-2.67,-8.82,-10.23,5,5,0, 152.146, 4
8143604
 
#21

eMolecules: 1935930
AnalytiCon Discovery NP (Depleted): NP-010660
IBScreen NP: STOCK1N-40898
MolMall (Depleted): 9754
Prestwick Chemical: 467...28 total

ref: mol2, SDF, SMILES, flexibase
-0.37,-18.33,-21.05,8,14,0, 580.539, 6

Similar to: 8234319, 8234320, 8681506, 8681507, 8681508, ... 9 in total.
6484598
 
#22

ChEMBL12: CHEMBL451709
ChEMBL19: CHEMBL451709
Food Database: FDB016577
HMDB Plant: HMDB02937
Human Metabolome Database: HMDB02937...7 total

ref: mol2, SDF, SMILES, flexibase
1.02,-5.92,-12.7,4,7,0, 318.281, 2

Similar to: 6484599, 6484601, 6484602, 14436360, 34534011, ... 10 in total.
6484601
 
#23

TCM Database @ Taiwan: 42653
ChEMBL12: CHEMBL451709
ChEMBL19: CHEMBL451709
Food Database: FDB016577
HMDB Plant: HMDB02937...8 total

ref: mol2, SDF, SMILES, flexibase
1.02,-5.82,-11.64,4,7,0, 318.281, 2

Similar to: 6484602, 14436360, 34534011,
6484599
 
#24

Molport: MolPort-001-741-843
TCM Database @ Taiwan: 26759
AK Scientific: W2751
AnalytiCon Discovery NP (Depleted): NP-005241
ChEMBL12: CHEMBL451709...13 total

ref: mol2, SDF, SMILES, flexibase
1.02,-5.8,-13,4,7,0, 318.281, 2

Similar to: 6484601, 6484602, 14436360, 34534011, ... 10 in total.
6484602
 
#25

ChEMBL12: CHEMBL451709
ChEMBL19: CHEMBL451709
Food Database: FDB016577
HMDB Plant: HMDB02937
Human Metabolome Database: HMDB02937...7 total

ref: mol2, SDF, SMILES, flexibase
1.02,-5.89,-12.41,4,7,0, 318.281, 2

Similar to: 14436360, 31983623, 31983626, 34534011, ... 12 in total.
40164413
 
#26

Biocyc via PubChem: CPD1F-135
ChEBI: CHEBI:32446, CHEBI:25501
ChEMBL12: CHEMBL1234688
Collaborative Drug Discovery: 1029045
HMDB Endogenous: HMDB03020...15 total

ref: mol2, SDF, SMILES, flexibase
8.70,14.26,-10.48,3,4,0, 600.884, 9
38139289
 
#27

ChemMol: 44025051, 30105726
Scientific Exchange (make on demand): POD_18/0956
TCM Database @ Taiwan: 31865
Acros Organics: 15943
AK Scientific: 9216AB...200 total

ref: mol2, SDF, SMILES, flexibase
3.81,9.23,-7.67,0,1,0, 208.26, 3

Similar to: 34688328, 34688327, 6338059,
3777403
 
#28

eMolecules: 31111851
Molport: MolPort-019-846-889
Scientific Exchange (make on demand): F-396253
TCM Database @ Taiwan: 35669, tcm03_002108
Chembo Pharma: KB-279880...55 total

ref: mol2, SDF, SMILES, flexibase
-1.04,-4.73,-39.83,6,7,1, 303.246, 1
hi: mol2, SDF, SMILES, flexibase
-1.04,-3.95,-37.05,5,7,0, 302.238, 1
hi: mol2, SDF, SMILES, flexibase
-1.04,-3.95,-43.36,5,7,0, 302.238, 1

Similar to: 4097730, 25761183,
57674
 
#29

ChemMol: 96700263
eMolecules: 511256
Molport: MolPort-001-016-955
Scientific Exchange (make on demand): POD_88/0355
TCM Database @ Taiwan: 28835...141 total

ref: mol2, SDF, SMILES, flexibase
3.74,8.29,-10.1,0,2,0, 222.243, 1

Similar to: 6093398, 6582528, 6582530, 6583547, 6583549, ... 11 in total.
3870412
 
#30

ChemMol: 30107835, 44002675
eMolecules: 1984371, 515572
Molport: MolPort-001-741-358
TCM Database @ Taiwan: 27004, tcm03_002750, tcm03_003215
Acros Organics: 44901...112 total

ref: mol2, SDF, SMILES, flexibase
2.25,-6.71,-20.66,8,11,0, 458.375, 4
hi: mol2, SDF, SMILES, flexibase
2.25,-5.81,-60.24,7,11,-1, 457.367, 4
hi: mol2, SDF, SMILES, flexibase
2.25,-5.67,-56.02,7,11,-1, 457.367, 4

Similar to: 3978503, 4534390, 4544252, 8681494, 14436193, ... 11 in total.
3954302
 
#31

TCM Database @ Taiwan: tcm03_006742
NCI Plated 2007: 11907, 114885
Sequoia Research Products: 13270-60-5
Tetrahedron Building Blocks: TS79166
Vesino Industrial Co Ltd: VN10055...40 total

ref: mol2, SDF, SMILES, flexibase
-0.73,-3.27,-12.44,5,7,0, 317.273, 2
hi: mol2, SDF, SMILES, flexibase
-2.05,-0.68,-44.55,3,7,0, 316.265, 2
hi: mol2, SDF, SMILES, flexibase
-2.05,-0.56,-34.95,3,7,0, 316.265, 2
hi: mol2, SDF, SMILES, flexibase
-0.73,-2.53,-25.41,4,7,0, 316.265, 2

Similar to: 897727, 897714,
897714
 
#32

TCM Database @ Taiwan: tcm03_005169
Element Store BB: b2star-643-84-5
NCI Plated 2007: 114887
Sequoia Research Products: 643-84-5
Sigma Aldrich (Building Blocks): 68120|SIGMA...36 total

ref: mol2, SDF, SMILES, flexibase
-0.42,-1.21,-12.64,4,7,0, 331.3, 3
hi: mol2, SDF, SMILES, flexibase
-0.42,-0.33,-31.99,3,7,0, 330.292, 3
hi: mol2, SDF, SMILES, flexibase
-0.42,-0.33,-38.41,3,7,0, 330.292, 3
hi: mol2, SDF, SMILES, flexibase
-1.74,1.51,-35.29,2,7,0, 330.292, 3

Similar to: 3954302,
40164424
 
#33

Alfa-Aesar: A18313
BioSynth: W-107838
BindingDB.org: 50377970
ChEBI: CHEBI:60212
ChEMBL12: CHEMBL175500...28 total

ref: mol2, SDF, SMILES, flexibase
-4.90,-22.11,-18.64,11,16,0, 504.438, 8

Similar to: 5157151, 34399852, 34550458, 16889837, 16891396, ... 10 in total.
40164425
 
#34

Alfa-Aesar: A18313
BioSynth: W-107838
BindingDB.org: 50377970
ChEMBL12: CHEMBL1744450, CHEMBL1203920, CHEMBL175500
ChEMBL12 10uM: CHEMBL1203920...30 total

ref: mol2, SDF, SMILES, flexibase
-4.90,-22.23,-17.5,11,16,0, 504.438, 8

Similar to: 5157151, 34399852, 34550458, 16889837, 16891396, ... 10 in total.
40164426
 
#35

Alfa-Aesar: A18313
BioSynth: W-107838
BindingDB.org: 50377970
ChEMBL12: CHEMBL175500, CHEMBL1203920
ChEMBL12 10uM: CHEMBL1203920...27 total

ref: mol2, SDF, SMILES, flexibase
-4.90,-22.38,-18.14,11,16,0, 504.438, 8

Similar to: 34399852, 34550458, 31898348, 31898352, 5923915, ... 14 in total.
6920405
 
#36

TCM Database @ Taiwan: 30201, tcm03_007250
Acros Organics: 19567
Alfa-Aesar: A18313
BioSynth: W-107838
Sigma Aldrich (Building Blocks): R0514|SIGMA...68 total

ref: mol2, SDF, SMILES, flexibase
-4.90,-23,-18.75,11,16,0, 504.438, 8

Similar to: 8218909, 8220929, 16889837, 34164702, 34399852, ... 15 in total.
18825330
 
#37

AfroDb Natural Products: AN_UY_030
ChemMol: 44000384, 97900288, 30100274
eMolecules: 532754
Molport: MolPort-000-003-911
TCM Database @ Taiwan: 26188...192 total

ref: mol2, SDF, SMILES, flexibase
2.27,1.08,-13.3,3,5,0, 270.24, 1

Similar to: 33835369, 33835388, 2149675, 6472605, ... 4 in total.
8234190
 
#38

Bovine Metabolome: BMDB03218
ChEBI: CHEBI:10041
HMDB Drug: HMDB03218
HMDB Plant: HMDB03218
Human Metabolome Database: HMDB03218...11 total

ref: mol2, SDF, SMILES, flexibase
4.15,-2.2,-16.57,2,6,0, 470.606, 2

Similar to: 42834314, 42835217, 64479707,
4353180
 
#39

BioSynth: J-200006
Element Store BB: b2star-3019-74-7
J&K Chemical: A01224261
Sigma Aldrich (Building Blocks): M6909|SIGMA
Tractus: TRA0139741...18 total

ref: mol2, SDF, SMILES, flexibase
-3.07,-9.61,-14.04,6,7,0, 210.182, 6
ref: mol2, SDF, SMILES, flexibase
-3.92,-9.66,-17.17,6,7,0, 210.182, 6
hi: mol2, SDF, SMILES, flexibase
-3.92,-8.91,-59.59,5,7,-1, 209.174, 6

Similar to: 5735400, 8579422, 9915770, 9915771, 13508244, ... 17 in total.
4353160
 
#40

Element Store BB: b2star-3019-74-7
ChEMBL12: CHEMBL23790
ChemDB: 4948849
HMDB Plant: HMDB03219
Human Metabolome Database: HMDB03219...9 total

ref: mol2, SDF, SMILES, flexibase
-3.93,-11.63,-16.33,6,7,0, 210.182, 6

Similar to: 4353166, 4353180, 5735400, 8579422, 9915770, ... 20 in total.
13522679
 
#41

Element Store BB: b2star-3019-74-7
ChEMBL12: CHEMBL23790
ChemDB: 4948849
HMDB Plant: HMDB03219
Human Metabolome Database: HMDB03219...10 total

ref: mol2, SDF, SMILES, flexibase
-3.92,-9.38,-17.2,6,7,0, 210.182, 6
hi: mol2, SDF, SMILES, flexibase
-3.92,-8.63,-59.25,5,7,-1, 209.174, 6

Similar to: 32239504, 32239507, 33830304, 33830305, 33830306, ... 13 in total.
9915771
 
#42

BioSynth: G-4170, M-0975, J-200006, M-0980
Element Store BB: b2star-3019-74-7
FineTech: FT-0625543
J&K Chemical: A01224261
Sigma Aldrich (Building Blocks): M6909|SIGMA...25 total

ref: mol2, SDF, SMILES, flexibase
-3.92,-11.36,-17.07,6,7,0, 210.182, 6
ref: mol2, SDF, SMILES, flexibase
-3.07,-11.35,-14.34,6,7,0, 210.182, 6
hi: mol2, SDF, SMILES, flexibase
-3.92,-10.61,-59.44,5,7,-1, 209.174, 6

Similar to: 13435431, 13435433, 13508244, 13522679, 13522684, ... 13 in total.
8221225
 
#43

TCM Database @ Taiwan: 26576
Sigma Aldrich (Building Blocks): X6250|SIGMA
Toronto Research Chemicals: X742002, X742000
Biocyc via PubChem: CPD1F-119
Bovine Metabolome: BMDB03233...44 total

ref: mol2, SDF, SMILES, flexibase
9.31,19.09,-8.95,2,2,0, 568.886, 10

Similar to: 14879955, 14879957, 14879959, 14879961, 34332424, ... 19 in total.
40164427
 
#44

Bovine Metabolome: BMDB03233
ChEMBL12: CHEMBL172477
ChEMBL19: CHEMBL172477
Collaborative Drug Discovery: 1029018
HMDB Drug: HMDB03233...15 total

ref: mol2, SDF, SMILES, flexibase
9.31,19.01,-6.11,2,2,0, 568.886, 10

Similar to: 40164432, 40164436, 40164437, 52245191, 52245193, ... 19 in total.
895238
 
#45

Acros Organics: 41195
Alfa-Aesar: A13752
Anward: ANW-31250
Ark Pharm Building Blocks: AK128843
BioSynth: Q-200582...95 total

ref: mol2, SDF, SMILES, flexibase
-0.41,0.67,-5.78,1,2,0, 88.106, 1
895240
 
#46

TCM Database @ Taiwan: tcm03_000048
Acros Organics: 41195
Alfa-Aesar: A13752
Anward: ANW-31250
Ark Pharm Building Blocks: AK128843...98 total

ref: mol2, SDF, SMILES, flexibase
-0.41,0.65,-6.18,1,2,0, 88.106, 1
4096846
 
#47

eMolecules: 1935978, 711593
TCM Database @ Taiwan: 26099
AnalytiCon Discovery NP: NP-000211
IBScreen NP: STOCK1N-23471, STOCK1N-68411
Indofine: 020080...68 total

ref: mol2, SDF, SMILES, flexibase
-1.06,-12.88,-23.26,10,16,0, 610.521, 6

Similar to: 4096847, 4349585, 4349588, 4349640, 4349646, ... 27 in total.
85552314
 
#48

HMDB Plant: HMDB03265
Human Metabolome Database: HMDB03265
Urine Metabolome: HMDB03265
ref: mol2, SDF, SMILES, flexibase
-0.55,-6.27,-22.39,8,15,0, 610.565, 7
hi: mol2, SDF, SMILES, flexibase
-0.55,-5.61,-70.71,7,15,-1, 609.557, 7
85552319
 
#49

HMDB Plant: HMDB03265
Human Metabolome Database: HMDB03265
Urine Metabolome: HMDB03265
ref: mol2, SDF, SMILES, flexibase
-0.55,-6.6,-23.36,8,15,0, 610.565, 7
hi: mol2, SDF, SMILES, flexibase
-0.55,-5.61,-71.81,7,15,-1, 609.557, 7
47553
 
#50

ChemMol: 30113657
eMolecules: 530473
Molport: MolPort-002-497-754
TCM Database @ Taiwan: tcm03_006808
Acorn PharmaTech: ACN-S003569...100 total

ref: mol2, SDF, SMILES, flexibase
2.66,-0.03,-11.77,4,5,0, 274.272, 4
hi: mol2, SDF, SMILES, flexibase
2.66,0.69,-39.81,3,5,-1, 273.264, 4

Similar to: 6567786, 14168,
18847034
 
#51

ChemMol: 30102590, 44002736, 97900289
eMolecules: 496368
Molport: MolPort-000-003-017
TCM Database @ Taiwan: tcm03_001884, 26187
Acorn PharmaTech: ACN-S001645...126 total

ref: mol2, SDF, SMILES, flexibase
2.56,2.64,-11.61,2,4,0, 254.241, 1

Similar to: 34031521, 36462733, 36469276, 39262280, ... 4 in total.
1482164
 
#52

ChemMol: 1030677, 1030678, 44001617
eMolecules: 484003, 520280
Molport: MolPort-000-849-729, MolPort-023-222-337
TCM Database @ Taiwan: tcm03_005310, 26265
Acros Organics: 12539...429 total

ref: mol2, SDF, SMILES, flexibase
3.34,3.82,-2,1,1,0, 156.269, 1

Similar to: 4228277, 4404278, 4404280, 4404281, 4404282, ... 45 in total.
3779067
 
#53

ChemMol: 30100958, 30111690, 44001566, 30107169, 30101084, 44001420, 30101083
eMolecules: 6313114, 739223
Molport: MolPort-000-838-171, MolPort-001-742-620, MolPort-002-507-191
TCM Database @ Taiwan: tcm03_000865, 27636
AK Scientific: R434...275 total

ref: mol2, SDF, SMILES, flexibase
0.20,8.91,-32.71,0,5,1, 336.367, 2
1532777
 
#54

ChemMol: 44027857
L99A non-binders: TRANS-CINNAMALDEHYDE
Molport: MolPort-000-871-213
TCM Database @ Taiwan: tcm03_001430, 25693, tcm03_001427
Acros Organics: 11035...177 total

ref: mol2, SDF, SMILES, flexibase
2.48,5.49,-7.64,0,1,0, 132.162, 2

Similar to: 13523661,
3847505
 
#55

ChemMol: 44002665, 30102497
eMolecules: 531385
TCM Database @ Taiwan: tcm03_007467
Acros Organics: 13259
AKOS: AKOS004907439...95 total

ref: mol2, SDF, SMILES, flexibase
-1.04,-7.34,-8.93,5,7,0, 286.28, 4

Similar to: 4026347, 4083751, 4083753, 4083755, 4083757, ... 11 in total.
3831329
 
#56

Alfa-Aesar: L10575
Apollo Scientific Bioactives: BISC1061
Lab Seeker Building Blocks: SC-13299
Labotest: LT00452032
Molport BB: MolPort-001-785-978...43 total

ref: mol2, SDF, SMILES, flexibase
8.80,19.61,-5.57,0,2,0, 450.707, 14

Similar to: 12503234, 33841729, 33841730, 36378000, ... 4 in total.
3831330
 
#57

Alfa-Aesar: L10575
Apollo Scientific Bioactives: BISC1061
Lab Seeker Building Blocks: SC-13299
Labotest: LT00452032
Molport BB: MolPort-001-785-978...44 total

ref: mol2, SDF, SMILES, flexibase
8.80,19.6,-5.55,0,2,0, 450.707, 14

Similar to: 12503234, 33841729, 33841730, 36378000, ... 4 in total.
3831331
 
#58

Alfa-Aesar: L10575
Apollo Scientific Bioactives: BISC1061
Lab Seeker Building Blocks: SC-13299
Labotest: LT00452032
Molport BB: MolPort-001-785-978...38 total

ref: mol2, SDF, SMILES, flexibase
8.80,19.59,-5.58,0,2,0, 450.707, 14

Similar to: 12503234, 33841729, 33841730, 36378000, ... 4 in total.
3831332
 
#59

ChemMol: 44003034
AK Scientific: K516
Alfa-Aesar: L10575
American Custom Chemicals Corp.: VIT0000050, VIT0000058
Apollo Scientific Bioactives: BISC1061...111 total

ref: mol2, SDF, SMILES, flexibase
8.80,19.6,-5.6,0,2,0, 450.707, 14

Similar to: 12503234, 33841729, 33841730, 36378000, ... 4 in total.
4521773
 
#60

ChemMol: 97600211
TCM Database @ Taiwan: 44119, 31400, tcm03_006717
American Custom Chemicals Corp.: HBL0000227
Ark Pharm Building Blocks: AK117744
Chembo Pharma: KB-49924...53 total

ref: mol2, SDF, SMILES, flexibase
2.37,3.95,-3.02,1,1,0, 152.237, 2

Similar to: 5762440, 5762523, 32217047, 32217050, 33829857, ... 12 in total.
3861538
 
#61

TCM Database @ Taiwan: 44120
AK Scientific: 9653AA
American Custom Chemicals Corp.: HBL0000227
Ark Pharm Building Blocks: AK117744, AK115076
BePharm Building Blocks: B42939...69 total

ref: mol2, SDF, SMILES, flexibase
2.37,3.94,-3.02,1,1,0, 152.237, 2

Similar to: 4098305, 4521773, 5762440, 5762523, 32217047, ... 12 in total.
1529473
 
#62

TCM Database @ Taiwan: tcm03_006718, 26551
American Custom Chemicals Corp.: FFG0000474
BOC Sciences BB: 2111-75-3
Mcule: MCULE-2913420738
NCI Plated 2007: 138642...42 total

ref: mol2, SDF, SMILES, flexibase
2.83,2.56,-6.08,0,1,0, 150.221, 2

Similar to: 5762206, 5762208, 5766942, 5766944, 5766990, ... 13 in total.
1529472
 
#63

eMolecules: 489107
Molport: MolPort-002-506-993
TCM Database @ Taiwan: 30845
Acros Organics: 20366
American Custom Chemicals Corp.: FFG0000474...66 total

ref: mol2, SDF, SMILES, flexibase
2.83,2.57,-6.06,0,1,0, 150.221, 2

Similar to: 1529473, 5762206, 5762208, 5766942, 5766944, ... 16 in total.
967799
 
#64

ChemMol: 97600244
eMolecules: 484618
Molport: MolPort-002-042-108
TCM Database @ Taiwan: 46934, 25902, tcm03_008248
UEFS Natural Products: uefs-172...98 total

ref: mol2, SDF, SMILES, flexibase
2.60,4.07,-1.94,1,1,0, 154.253, 1

Similar to: 5158849, 5767128, 5767141, 5767264, 5767272, ... 51 in total.
1531846
 
#65

ChemMol: 44011658
TCM Database @ Taiwan: 25738, 38125
AK Scientific: Y7490
Ark Pharm Building Blocks: AK-34266, AK132975
Bide Pharmatech BB: BD16780...57 total

ref: mol2, SDF, SMILES, flexibase
3.22,6.04,-12.03,2,4,0, 294.391, 10

Similar to: 3872686, 15257049, 15257052, 15257073, 15257077, ... 14 in total.
3872686
 
#66

eMolecules: 25720315
Molport: MolPort-001-741-442
TCM Database @ Taiwan: tcm03_003344, 25732
AK Scientific: Y7490
AnalytiCon Discovery NP: NP-003855...31 total

ref: mol2, SDF, SMILES, flexibase
3.22,6.04,-12.05,2,4,0, 294.391, 10

Similar to: 15257049, 15257052, 15257073, 15257077, 15257132, ... 14 in total.
2379217
 
#67

ChemMol: 44010880, 30111142
eMolecules: 6858714
Scientific Exchange (make on demand): M-981904
TCM Database @ Taiwan: tcm03_004204, 27538
AK Scientific: P613...58 total

ref: mol2, SDF, SMILES, flexibase
0.52,-2.34,-7.58,3,3,0, 154.165, 2

Similar to: 33787715,
158743
 
#68

ChemMol: 96700098, 44008604, 1203019, 1036482, 30100016, 2000282
eMolecules: 539712
Acorn PharmaTech: ACN-S002804
Acros Organics: 12219
AKOS: AKOS001075120...94 total

ref: mol2, SDF, SMILES, flexibase
1.43,1.92,-5.93,2,2,0, 147.177, 1

Similar to: 1513807, 32189371, 34977603, 44199000, ... 4 in total.
33963966
 
#69

Bovine Metabolome: BMDB05788
HMDB Food: HMDB05788
HMDB Plant: HMDB05788
Human Metabolome Database: HMDB05788
Urine Metabolome: HMDB05788...5 total

ref: mol2, SDF, SMILES, flexibase
2.58,-6.6,-24.56,9,12,0, 564.499, 2
mid: mol2, SDF, SMILES, flexibase
2.58,-5.77,-71.79,8,12,-1, 563.491, 2
32790299
 
#70

Bovine Metabolome: BMDB05790
HMDB Food: HMDB05790
HMDB Plant: HMDB05790
Human Metabolome Database: HMDB05790
Urine Metabolome: HMDB05790...5 total

ref: mol2, SDF, SMILES, flexibase
0.08,-10.73,-30.75,11,18,0, 620.428, 3
5766380
 
#71

BOC Sciences BB: 138-55-6
Biocyc via PubChem: CPD-8668
Bitter DB: 405
Bovine Metabolome: BMDB05796
ChEBI: CHEBI:53168...17 total

ref: mol2, SDF, SMILES, flexibase
0.35,-8.93,-9.98,4,7,0, 330.377, 4

Similar to: 12496602, 12496604, 12496608, 33833312, 34370160, ... 6 in total.
12496602
 
#72

Bovine Metabolome: BMDB05796
HMDB Food: HMDB05796
HMDB Plant: HMDB05796
Human Metabolome Database: HMDB05796
PubChem: 22833654...6 total

ref: mol2, SDF, SMILES, flexibase
0.35,-3.25,-12.1,4,7,0, 330.377, 4

Similar to: 12496604, 12496608, 14511410, 14511413, 14511416, ... 10 in total.
12496608
 
#73

Bovine Metabolome: BMDB05796
HMDB Food: HMDB05796
HMDB Plant: HMDB05796
Human Metabolome Database: HMDB05796
PubChem: 22833654...6 total

ref: mol2, SDF, SMILES, flexibase
0.35,-3.05,-11.55,4,7,0, 330.377, 4

Similar to: 14511410, 14511413, 14511416, 14511419, 33833312, ... 10 in total.
12496604
 
#74

Bovine Metabolome: BMDB05796
HMDB Food: HMDB05796
HMDB Plant: HMDB05796
Human Metabolome Database: HMDB05796
PubChem: 22833654...6 total

ref: mol2, SDF, SMILES, flexibase
0.35,-2.11,-13.28,4,7,0, 330.377, 4

Similar to: 12496608, 14511410, 14511413, 14511416, 14511419, ... 10 in total.
897727
 
#75

TCM Database @ Taiwan: tcm03_006710, tcm03_006579
BOC Sciences BB: 134-01-0
Sequoia Research Products: 134-01-0
Tetrahedron Building Blocks: TS78309
Vesino Industrial Co Ltd: VZ33610...36 total

ref: mol2, SDF, SMILES, flexibase
-0.44,-1.18,-38.01,4,6,1, 301.274, 2
hi: mol2, SDF, SMILES, flexibase
-0.44,-0.4,-33.65,3,6,0, 300.266, 2
hi: mol2, SDF, SMILES, flexibase
-0.44,-0.4,-39.66,3,6,0, 300.266, 2

Similar to: 3954302,
18185774
 
#76

AfroDb Natural Products: NA_0033, BMC_00019
ChemMol: 30104097, 44003749, 97900290
eMolecules: 524934
TCM Database @ Taiwan: 25810, tcm03_005016
Active BioPharma: 563...135 total

ref: mol2, SDF, SMILES, flexibase
1.97,-0.94,-14.61,4,6,0, 286.239, 1

Similar to: 6567222,
3869768
 
#77

ChemMol: 30107324, 44005876, 97900287
eMolecules: 524531
Molport: MolPort-001-741-568
TCM Database @ Taiwan: tcm03_004653, 26087
UEFS Natural Products: uefs-145...116 total

ref: mol2, SDF, SMILES, flexibase
2.17,-0.82,-11.52,4,6,0, 286.239, 1
mid: mol2, SDF, SMILES, flexibase
2.43,-0.55,-41.88,3,6,-1, 285.231, 1

Similar to: 5842389, 5934505, 6520400, 6536281, 31706626, ... 5 in total.
968246
 
#78

ChemMol: 83601731
TCM Database @ Taiwan: tcm03_001861, 25691
UEFS Natural Products: uefs-170, uefs-330
Acros Organics: 11176
Alfa-Aesar: 46886...243 total

ref: mol2, SDF, SMILES, flexibase
3.90,2.32,-1.68,0,0,0, 134.222, 1

Similar to: 1736679,
967594
 
#79

TCM Database @ Taiwan: tcm03_008244, 46929, 25906
UEFS Natural Products: uefs-169
Acros Organics: 20750
Anward: ANW-41871
BioSynth: W-100015...48 total

ref: mol2, SDF, SMILES, flexibase
3.36,2.32,-0.95,0,0,0, 136.238, 1
58117
 
#80

ChemMol: 30112373
eMolecules: 772212
Molport: MolPort-001-740-726
American Custom Chemicals Corp.: API0002587
AnalytiCon Discovery NP: NP-001578...65 total

ref: mol2, SDF, SMILES, flexibase
1.63,-1.2,-12.56,4,6,0, 288.255, 1
hi: mol2, SDF, SMILES, flexibase
1.63,-0.21,-53.53,3,6,-1, 287.247, 1

Similar to: 4096948, 4096949, 4098238, 6092228, 31706895, ... 11 in total.
33963983
 
#81

Bovine Metabolome: BMDB05811
HMDB Food: HMDB05811
HMDB Plant: HMDB05811
Human Metabolome Database: HMDB05811
Urine Metabolome: HMDB05811...5 total

ref: mol2, SDF, SMILES, flexibase
-1.49,-11.84,-23.41,10,15,0, 596.538, 6
hi: mol2, SDF, SMILES, flexibase
-1.49,-10.84,-73.28,9,15,-1, 595.53, 6
12405252
 
#82

eMolecules: 484554
Molport: MolPort-006-112-129
TCM Database @ Taiwan: tcm03_006258, 25890
Acros Organics: 37654
AK Scientific: M755...105 total

ref: mol2, SDF, SMILES, flexibase
3.20,4.24,-3.04,1,1,0, 154.253, 4

Similar to: 31880056, 33838278, 33839568, 34478837, 38250895, ... 9 in total.
896169
 
#83

eMolecules: 901748, 4792815, 4793049, 4792250
Molport: MolPort-001-780-232, MolPort-002-513-640
AKOS: AKOS000119941
BioBlocks BB: ZERO/013003
BioSynth: W-203249...240 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-11.46,-8.8,5,6,0, 180.156, 1

Similar to: 3954528, 4090206, 4095659, 4095660, 4097150, ... 29 in total.
896168
 
#84

BioSynth: J-200004, W-203249
J&K Chemical: A01310854, A01523000
Labotest: LT03328707
Molport BB: MolPort-006-822-900
Pharmeks: PHAR097435...58 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-12.2,-8.95,5,6,0, 180.156, 1

Similar to: 3954528, 4090206, 4095659, 4095660, 4097150, ... 29 in total.
95617902
 
#85

Food Database: FDB000235
HMDB Food: HMDB29275
HMDB Plant: HMDB29275
Human Metabolome Database: HMDB29275
Urine Metabolome: HMDB29275...5 total

ref: mol2, SDF, SMILES, flexibase
0.77,-1.75,-20.79,8,16,0, 604.388, 0
hi: mol2, SDF, SMILES, flexibase
0.77,-0.73,-53.8,7,16,-1, 603.38, 0
95617903
 
#86

Food Database: FDB000235
HMDB Food: HMDB29275
HMDB Plant: HMDB29275
Human Metabolome Database: HMDB29275
Urine Metabolome: HMDB29275...5 total

ref: mol2, SDF, SMILES, flexibase
0.77,-2.35,-24.41,8,16,0, 604.388, 0
hi: mol2, SDF, SMILES, flexibase
0.77,-1.32,-60.47,7,16,-1, 603.38, 0
95617904
 
#87

Food Database: FDB000235
HMDB Food: HMDB29275
HMDB Plant: HMDB29275
Human Metabolome Database: HMDB29275
Urine Metabolome: HMDB29275...5 total

ref: mol2, SDF, SMILES, flexibase
0.77,-2.5,-21.5,8,16,0, 604.388, 0
hi: mol2, SDF, SMILES, flexibase
0.77,-1.48,-55.39,7,16,-1, 603.38, 0
95617905
 
#88

Food Database: FDB000235
HMDB Food: HMDB29275
HMDB Plant: HMDB29275
Human Metabolome Database: HMDB29275
Urine Metabolome: HMDB29275...5 total

ref: mol2, SDF, SMILES, flexibase
0.77,-1.85,-21.98,8,16,0, 604.388, 0
hi: mol2, SDF, SMILES, flexibase
0.77,-0.82,-53.56,7,16,-1, 603.38, 0
95617920
 
#89

HMDB Food: HMDB29310
HMDB Plant: HMDB29310
Human Metabolome Database: HMDB29310
Urine Metabolome: HMDB29310
ref: mol2, SDF, SMILES, flexibase
4.22,5.82,-11.14,4,8,0, 576.771, 3
95617921
 
#90

HMDB Food: HMDB29310
HMDB Plant: HMDB29310
Human Metabolome Database: HMDB29310
Urine Metabolome: HMDB29310
ref: mol2, SDF, SMILES, flexibase
4.22,5.72,-12.78,4,8,0, 576.771, 3
95617922
 
#91

HMDB Food: HMDB29310
HMDB Plant: HMDB29310
Human Metabolome Database: HMDB29310
Urine Metabolome: HMDB29310
ref: mol2, SDF, SMILES, flexibase
4.22,6.06,-10.59,4,8,0, 576.771, 3
95617923
 
#92

HMDB Food: HMDB29310
HMDB Plant: HMDB29310
Human Metabolome Database: HMDB29310
Urine Metabolome: HMDB29310
ref: mol2, SDF, SMILES, flexibase
4.22,6.13,-10.78,4,8,0, 576.771, 3
31319850
 
#93

ChemDB: 5051438
Food Database: FDB000456
HMDB Food: HMDB29379
HMDB Plant: HMDB29379
Human Metabolome Database: HMDB29379...14 total

ref: mol2, SDF, SMILES, flexibase
-2.07,7.56,-43.41,1,6,1, 310.37, 8

Similar to: 1532786,
3947419
 
#94

eMolecules: 26410183
Molport: MolPort-002-516-332
AnalytiCon Discovery NP: NP-015333
IBScreen NP: STOCK1N-33365
Ryan Scientific (Depleted): 002-60071...14 total

ref: mol2, SDF, SMILES, flexibase
5.30,10.11,-14.34,1,4,0, 382.5, 3

Similar to: 3947420, 3947421, 3947422, 4043462, 4043467, ... 18 in total.
3947420
 
#95

eMolecules: 44821655
Molport: MolPort-019-285-965
AnalytiCon Discovery NP: NP-015333
Ryan Scientific (Depleted): 002-60071
ChemDB: 4565971...16 total

ref: mol2, SDF, SMILES, flexibase
5.30,9.76,-12.81,1,4,0, 382.5, 3

Similar to: 3947421, 3947422, 4043462, 4043467, 4081322, ... 18 in total.
3947421
 
#96

eMolecules: 26434850
Molport: MolPort-002-535-021
AnalytiCon Discovery NP: NP-015333
IBScreen NP: STOCK1N-67645
Ryan Scientific (Depleted): 002-60071...20 total

ref: mol2, SDF, SMILES, flexibase
5.30,10.05,-14.52,1,4,0, 382.5, 3

Similar to: 3947422, 4043462, 4043467, 4081322, 5222624, ... 18 in total.
3947422
 
#97

eMolecules: 26434850
Molport: MolPort-002-535-021
TCM Database @ Taiwan: 33830
AnalytiCon Discovery NP: NP-015333
IBScreen NP: STOCK1N-67645...22 total

ref: mol2, SDF, SMILES, flexibase
5.30,9.89,-14.58,1,4,0, 382.5, 3

Similar to: 4043462, 4043467, 4081322, 5222624, 5742421, ... 18 in total.
5854551
 
#98

Food Database: FDB001957, FDB011521
HMDB Food: HMDB30149
HMDB Plant: HMDB30149
Human Metabolome Database: HMDB30149
PubChem: 480786...8 total

ref: mol2, SDF, SMILES, flexibase
5.86,-2.7,-12.49,4,6,0, 424.493, 5
5854562
 
#99

TCM Database @ Taiwan: tcm03_003408, 26924
Food Database: FDB011521, FDB001957
HMDB Food: HMDB30149
HMDB Plant: HMDB30149
Human Metabolome Database: HMDB30149...10 total

ref: mol2, SDF, SMILES, flexibase
5.86,-2.8,-10.48,4,6,0, 424.493, 5

Similar to: 45366721,
15122069
 
#100

ChemDB: 7628200
Food Database: FDB020101, FDB002598
HMDB Plant: HMDB30680
Human Metabolome Database: HMDB30680
Urine Metabolome: HMDB30680...6 total

ref: mol2, SDF, SMILES, flexibase
0.69,0.56,-9.46,2,4,0, 224.256, 2

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 = 750 ) limit 0,100

Smiles were