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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.
155696
 
#2

ChemMol: 2000177
eMolecules: 497080
Molport: MolPort-002-919-246
Acros Organics: 22661
AKOS: AKOS015896792...154 total

ref: mol2, SDF, SMILES, flexibase
-2.13,-4.44,-17.08,3,7,0, 228.204, 2

Similar to: 3635934, 4124398, 6524731, 8613701, 34319547, ... 12 in total.
18286013
 
#3

Amidohydrolase AH-EFI: 2?-deoxyadenosine
ChemMol: 30103235, 44027874, 30103236, 44003126
eMolecules: 496942
Molport: MolPort-003-929-821
Acros Organics: 22672...194 total

ref: mol2, SDF, SMILES, flexibase
-1.97,-5.1,-22.79,4,7,0, 227.22, 2

Similar to: 33835487, 33956826, 34218923, 34610159, 34610160, ... 15 in total.
5529858
 
#4

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
 
#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,-1.53,-12.87,2,4,0, 346.467, 2

Similar to: 38215088, 38215089, 38215090, 38215091, ... 4 in total.
3860956
 
#6

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
 
#7

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
 
#8

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.
2539827
 
#9

ChemMol: 44007366, 2100078
Boerchem Pharmatech BB: BC222087
Bosche Scientific: T19180
Cayman Chemical: 81880
Element Store BB: b2star-69056-38-8...58 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-5.25,-21.45,7,8,0, 241.251, 2

Similar to: 4228257, 4228258, 33789910, 34219102, 34219103, ... 10 in total.
95617485
 
#10

Molport BB: MolPort-006-168-558, MolPort-039-063-637
Tractus: TRA0079573
Biocyc via PubChem: TETRA-H-BIOPTERIN
Bovine Metabolome: BMDB00027
ChEBI: CHEBI:52447...13 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-3.31,-10.37,7,8,0, 241.251, 2
4228257
 
#11

ChemMol: 44007366
Boerchem Pharmatech BB: BC222087
Bosche Scientific: T19180
Element Store BB: b2star-69056-38-8
Tractus: TRA0003976...45 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-5.14,-22.67,7,8,0, 241.251, 2

Similar to: 4228258, 13585233, 13815072, 13815079, 18059633, ... 15 in total.
95617486
 
#12

Molport BB: MolPort-006-168-558
Tractus: TRA0079573
AKOS BB (make-on-demand): AKOS015914006
Biocyc via PubChem: TETRA-H-BIOPTERIN
Bovine Metabolome: BMDB00027...13 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-4.44,-11.69,7,8,0, 241.251, 2
3861661
 
#13

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
 
#14

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
 
#15

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
 
#16

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
 
#17

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
 
#18

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
 
#19

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
18181336
 
#20

Amidohydrolase AH-EFI: "7,8-dihydro-L-biopt
Cayman Chemical: 81882
Element Store BB: b2star-6779-87-9
Toronto Research Chemicals: D448552, D448550
BindingDB.org: 31792...30 total

ref: mol2, SDF, SMILES, flexibase
-1.65,-4.34,-17.19,6,8,0, 239.235, 2
lo: mol2, SDF, SMILES, flexibase
-1.07,-4.43,-43.98,7,8,1, 240.243, 2
lo: mol2, SDF, SMILES, flexibase
-1.07,-4.17,-38.96,7,8,1, 240.243, 2
lo: mol2, SDF, SMILES, flexibase
-1.65,-3.18,-40.65,7,8,1, 240.243, 2
lo: mol2, SDF, SMILES, flexibase
-1.65,-3.69,-39.39,7,8,1, 240.243, 2

Similar to: 33979122, 34319510,
18155852
 
#21

American Custom Chemicals Corp.: BRS0000304
Cayman Chemical: 81882
Element Store BB: b2star-6779-87-9
Sigma Aldrich (Building Blocks): 37272|SIGMA
BindingDB.org: 31792...19 total

ref: mol2, SDF, SMILES, flexibase
-1.65,-3.93,-16.78,6,8,0, 239.235, 2
lo: mol2, SDF, SMILES, flexibase
-1.65,-3.09,-42,7,8,1, 240.243, 2
lo: mol2, SDF, SMILES, flexibase
-1.65,-3.57,-39.05,7,8,1, 240.243, 2

Similar to: 33979122, 34319510,
95617487
 
#22

Element Store BB: b2star-6779-87-9
BindingDB.org: 31792
Biocyc via PubChem: BIOPTERIN
Bovine Metabolome: BMDB00038
ChEBI: CHEBI:64240...15 total

ref: mol2, SDF, SMILES, flexibase
-1.65,-3.89,-16.51,6,8,0, 239.235, 2
95617488
 
#23

BioSynth: W-203504
Element Store BB: b2star-6779-87-9
Sigma Aldrich (Building Blocks): 37272|SIGMA
Tetrahedron Building Blocks: TS57232
BindingDB.org: 31792...20 total

ref: mol2, SDF, SMILES, flexibase
-1.65,-4.31,-17.21,6,8,0, 239.235, 2
2169830
 
#24

Amidohydrolase AH-EFI: Adenosine
ChemMol: 30113523, 97900271, 44011665, 1032190
Acros Organics: 16404
Active BioPharma: 469
AK Scientific: X5028...590 total

ref: mol2, SDF, SMILES, flexibase
-0.85,-4.39,-15.03,5,9,0, 267.245, 2

Similar to: 2572650, 3201876, 3201878, 3830179, 3978047, ... 13 in total.
4428526
 
#25

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
 
#26

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
 
#27

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
 
#28

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.
895228
 
#29

Amidohydrolase AH-EFI: Dihydrouracil
ChemMol: 96700073
eMolecules: 537627
Molport: MolPort-001-785-692
Scientific Exchange (make on demand): POD_29/0629...77 total

ref: mol2, SDF, SMILES, flexibase
-0.80,-2.01,-10.67,2,4,0, 114.104, 0

Similar to: 5187769,
3830641
 
#30

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
 
#31

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
 
#32

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
 
#33

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.
6437922
 
#34

Amidohydrolase AH-EFI: Dihydrothymine
eMolecules: 31771033, 888738
Molport: MolPort-003-799-605, MolPort-002-043-479
AK Scientific: K164
AKOS: AKOS005697994...69 total

ref: mol2, SDF, SMILES, flexibase
-0.32,-1.43,-11.07,2,4,0, 128.131, 0

Similar to: 6481415,
6481415
 
#35

Amidohydrolase AH-EFI: Dihydrothymine
eMolecules: 888738, 31771033
Molport: MolPort-003-799-605, MolPort-002-043-479
AK Scientific: K164
AKOS: AKOS005697994...70 total

ref: mol2, SDF, SMILES, flexibase
-0.32,-1.46,-10.8,2,4,0, 128.131, 0

Similar to: 6437922,
404256
 
#36

Amidohydrolase AH-EFI: 2?-deoxyguanosine
ChemMol: 30103238
eMolecules: 713372
Molport: MolPort-003-866-543, MolPort-002-509-837
Acros Organics: 22673...201 total

ref: mol2, SDF, SMILES, flexibase
-2.06,-2.94,-20.71,5,9,0, 267.245, 2

Similar to: 3983944, 5368460, 5368462, 5368463, 5368464, ... 13 in total.
2583632
 
#37

Amidohydrolase AH-EFI: Cytidine
ChemMol: 44024272, 30101088, 44001570
Acros Organics: 11181
Alfa-Aesar: A10261
American Custom Chemicals Corp.: NUC0000557...275 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-7.18,-21.57,5,8,0, 243.219, 2

Similar to: 3978018, 6091575, 6488785, 6490925, 6495391, ... 21 in total.
1529215
 
#38

ChemMol: 30101203
Acros Organics: 14100
Alfa-Aesar: L09895
American Custom Chemicals Corp.: CRB0000844, CRB0000805
APIChem: AC-11300...105 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-8.45,-7.82,4,5,0, 150.13, 0

Similar to: 1532561, 1532575, 1532669, 3581409, 3831611, ... 11 in total.
1529214
 
#39

ChemMol: 30101203
eMolecules: 883999
TCM Database @ Taiwan: tcm03_009026
Acros Organics: 14100
Alfa-Aesar: A10643...110 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-8.33,-8.99,4,5,0, 150.13, 0

Similar to: 1532561, 1532575, 1532669, 3581409, 3831611, ... 16 in total.
1081581
 
#40

Amidohydrolase AH-EFI: 2?-deoxyadenosine
ChemMol: 30113539
eMolecules: 29543185
Molport: MolPort-005-940-422
Acros Organics: 15499...160 total

ref: mol2, SDF, SMILES, flexibase
-0.90,-2.3,-11.96,4,8,0, 251.246, 2

Similar to: 3978745, 3988536, 9214234, 9214236, 15958242, ... 10 in total.
18006959
 
#41

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.
3833800
 
#42

TCM Database @ Taiwan: 26445
Acros Organics: 41095, 15061
Ark Pharm Building Blocks: AK114505
BePharm Building Blocks: B115243
BioSynth: W-202206...316 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.7,-6.85,5,6,0, 180.156, 1
3861213
 
#43

ChemMol: 30104337
eMolecules: 477684
Molport: MolPort-003-925-693
TCM Database @ Taiwan: 26443
Acros Organics: 17008...360 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.59,-8.3,5,6,0, 180.156, 1
895048
 
#44

eMolecules: 476493
Molport: MolPort-023-220-454, MolPort-001-785-853
TCM Database @ Taiwan: tcm03_003481
Acros Organics: 27736, 33203, 15892, 29560, 41098, 18469, 32725
AK Scientific: O752...950 total

ref: mol2, SDF, SMILES, flexibase
-1.60,-6.46,-8.71,3,3,0, 92.094, 2
1550030
 
#45

Amidohydrolase AH-EFI: Guanine
ChemMol: 1032189
eMolecules: 26400149
Molport: MolPort-002-507-342
Acros Organics: 41113...319 total

ref: mol2, SDF, SMILES, flexibase
-2.02,-5.03,-22.37,6,10,0, 283.244, 2

Similar to: 2566336, 3869967, 3869968, 3869970, 5605239, ... 21 in total.
85551898
 
#46

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
 
#47

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
901155
 
#48

ChemMol: 44007513
Acros Organics: 15061
Alfa-Aesar: A12813
Boerchem Pharmatech BB: BC222615
Capot Chemical: 23904...124 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.01,-7.85,5,6,0, 180.156, 1

Similar to: 1529206, 1532520, 1532549, 1532557, 1532676, ... 8 in total.
13509425
 
#49

ChemMol: 30100976, 44032024, 44010133
eMolecules: 4363881, 511617
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,
2539702
 
#50

ChemMol: 44002866, 30102800
eMolecules: 514568
Molport: MolPort-002-507-312
Acros Organics: 27105
Alfa-Aesar: A13105...82 total

ref: mol2, SDF, SMILES, flexibase
-2.11,-8.58,-10.25,4,6,0, 178.14, 1

Similar to: 3881805, 3881806, 4096093, 9223154, 33775589, ... 8 in total.
13520815
 
#51

ChemMol: 2101394, 30117292, 2101389, 44000631, 1203050, 30100431
TCM Database @ Taiwan: tcm03_006461, 37474, 31155
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
 
#52

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.
12493465
 
#53

Bovine Metabolome: BMDB00163
ChEBI: CHEBI:47937, CHEBI:47935, CHEBI:47933
E. coli Metabolome Database: ECMDB00163
HMDB Drug: HMDB00163
HMDB Drug Metabolites: HMDB00163...17 total

ref: mol2, SDF, SMILES, flexibase
-4.45,-16.98,-13.82,8,11,0, 342.297, 4

Similar to: 34483472, 34483473, 34657698,
3830679
 
#54

ChemMol: 30101057
eMolecules: 4792250, 4792815, 901748, 525589, 4793049
Molport: MolPort-002-513-640, MolPort-001-780-232
TCM Database @ Taiwan: tcm03_005189
Acros Organics: 15060...317 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.26,-8.6,5,6,0, 180.156, 1

Similar to: 1529206, 1532520, 1532549, 1532557, 1532676, ... 8 in total.
3860903
 
#55

ChemMol: 30101057
eMolecules: 525589
TCM Database @ Taiwan: tcm03_005188
Acros Organics: 15060
Alfa-Aesar: A10842...139 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.58,-8.84,5,6,0, 180.156, 1

Similar to: 1529206, 1532520, 1532549, 1532557, 1532676, ... 8 in total.
1532814
 
#56

Acros Organics: 22588
Ark Pharm Building Blocks: AK116968
BePharm Building Blocks: B109060
Bide Pharmatech BB: BD109060
BioSynth: J-200302...55 total

ref: mol2, SDF, SMILES, flexibase
-1.64,-9.07,-7.62,4,5,0, 164.157, 0
1532813
 
#57

Acros Organics: 22588
Alfa-Aesar: A16789
Ark Pharm Building Blocks: AK116968
BePharm Building Blocks: B109060
Chembo Pharma: KB-207629...46 total

ref: mol2, SDF, SMILES, flexibase
-1.64,-9.26,-8.2,4,5,0, 164.157, 0

Similar to: 2545114, 2597049, 3606262, 3830678, 3830679, ... 9 in total.
4095793
 
#58

Acros Organics: 41297, 36889, 12509
AK Scientific: HTS004704
Alfa-Aesar: A11074, 36218
American Custom Chemicals Corp.: CRB0002886
Ark Pharm Building Blocks: AK126504...160 total

ref: mol2, SDF, SMILES, flexibase
-3.43,-19.4,-12.93,8,11,0, 342.297, 4

Similar to: 34522561, 34522562, 3830982, 3830983, 3830984, ... 11 in total.
8855117
 
#59

ChemMol: 44001480, 30100988
Molport: MolPort-023-220-188
Acros Organics: 12225
Aldrich CPR: R464511|ALDRICH
Alfa-Aesar: A14459...234 total

ref: mol2, SDF, SMILES, flexibase
-1.82,-4.43,-23.87,4,9,0, 268.229, 2
hi: mol2, SDF, SMILES, flexibase
-1.36,-6.52,-59.54,3,9,-1, 267.221, 2

Similar to: 12898556, 12898564, 16953713, 16953715, 16953716, ... 42 in total.
2562219
 
#60

ChemMol: 44032422
Acros Organics: 43492, 22585
American Custom Chemicals Corp.: CRB0001651, CRB0003479, CRB0000908
Apexmol Building Blocks: AM84632
Ark Pharm Building Blocks: AK-59368...60 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-11.36,-15.88,5,7,0, 221.209, 2

Similar to: 4532655, 4532656, 4532657, 4532658, 33586984, ... 9 in total.
3860151
 
#61

ChemMol: 30107616, 30200000, 44006037
eMolecules: 711280
Acros Organics: 10256, 27094
Aldrich CPR: CDS004638|ALDRICH
American Custom Chemicals Corp.: CCH0007478...95 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-9.7,-12.42,5,7,0, 221.209, 2

Similar to: 4532655, 4532656, 4532657, 4532658, 33586984, ... 7 in total.
3983907
 
#62

ChemMol: 30101004
TCM Database @ Taiwan: tcm03_000126
Acros Organics: 27094
Alfa-Aesar: A13047
American Custom Chemicals Corp.: CCH0007478...80 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-9.06,-16.14,5,7,0, 221.209, 2

Similar to: 5829883, 5884143, 33757636, 33757637, 33757638, ... 16 in total.
6500184
 
#63

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.
49154
 
#64

ChemMol: 44007000, 44003635, 30108643, 30101836, 44002241, 30103941
eMolecules: 593675, 513510, 10469423
Molport: MolPort-005-970-692, MolPort-002-137-856
TCM Database @ Taiwan: tcm03_007165
Acros Organics: 15077...354 total

ref: mol2, SDF, SMILES, flexibase
-0.55,-4.67,-9.01,3,4,0, 169.18, 2
mid: mol2, SDF, SMILES, flexibase
-0.55,-4.25,-28.78,4,4,1, 170.188, 2
hi: mol2, SDF, SMILES, flexibase
-0.55,-3.9,-45.3,2,4,-1, 168.172, 2
lo: mol2, SDF, SMILES, flexibase
-0.55,-3.49,-23.81,3,4,0, 169.18, 2

Similar to: 32208574, 39240007, 39385911,
3593622
 
#65

ChemMol: 1201455
Acros Organics: 18150, 32697, 17508, 44836, 38775, 16424, 22216, 18013, 34845, 45053, 43455, 17663, 26829, 44640, 32078, 38863
ACT Chemical BB: ACT09264
AKOS: AKOS015833620
Alfa-Aesar: 44608...1201 total

ref: mol2, SDF, SMILES, flexibase
0.70,1.61,-2.11,0,1,0, 72.107, 0

Similar to: 34604141,
18279893
 
#66

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
 
#67

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
 
#68

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
 
#69

Anward: ANW-16221
Chembo Pharma: KB-225990
Indofine: 027114
Tractus: TRA0144076, TRA0008794
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.
157062
 
#70

Amidohydrolase AH-EFI: Thymine, Pyramethanil
ChemMol: 44015341, 44008598, 1033429, 96700072, 30100164
eMolecules: 532426, 929924
Molport: MolPort-001-766-701, MolPort-016-728-797
TCM Database @ Taiwan: 42690...260 total

ref: mol2, SDF, SMILES, flexibase
-0.47,-0.63,-13.07,2,4,0, 126.115, 0

Similar to: 39121233,
4096762
 
#71

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
 
#72

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.
25672
 
#73

ChemMol: 44003267, 1030632, 97800281, 30103504
TCM Database @ Taiwan: tcm03_008421
Acros Organics: 22674
AKOS: AKOS015895360
Alfa-Aesar: A11493...349 total

ref: mol2, SDF, SMILES, flexibase
-1.43,-3.77,-16.41,3,7,0, 242.231, 2

Similar to: 1842580, 2545102, 2572653, 3831529, 5765078, ... 10 in total.
3860713
 
#74

ChemMol: 30101202, 30101201
TCM Database @ Taiwan: tcm03_007352
Acros Organics: 13236
Alfa-Aesar: B21117
APIChem: AC-11299...186 total

ref: mol2, SDF, SMILES, flexibase
-1.48,-8.46,-8.49,4,5,0, 150.13, 1

Similar to: 4097027, 12153391, 22066442, 22066445, 22066448, ... 5 in total.
3860714
 
#75

ChemMol: 30101202, 30101201
Acros Organics: 13236
Alfa-Aesar: B21117
APIChem: AC-11299, AC-11298
Chemstep: 45951...152 total

ref: mol2, SDF, SMILES, flexibase
-1.48,-8.13,-12.1,4,5,0, 150.13, 1

Similar to: 4097027, 12153391, 22066442, 22066445, 22066448, ... 5 in total.
13517187
 
#76

Amidohydrolase AH-EFI: Xanthine
ChemMol: 44034124, 96700633, 30101571, 1032169
eMolecules: 711812
Molport: MolPort-002-132-115, MolPort-001-608-721, MolPort-027-837-970
Scientific Exchange (make on demand): M-737203...224 total

ref: mol2, SDF, SMILES, flexibase
-1.09,-0.63,-11.05,3,6,0, 152.113, 0
mid: mol2, SDF, SMILES, flexibase
-0.63,-2.01,-33.4,2,6,-1, 151.105, 0
8214514
 
#77

TCM Database @ Taiwan: tcm03_008748
Acros Organics: 14075, 32738, 19746, 42458, 24102, 43472
Alfa-Aesar: A12360, 36429, 36428
Apollo Scientific Bioactives: BIU4110
Chembo Pharma: KB-297017...328 total

ref: mol2, SDF, SMILES, flexibase
-1.00,-4.58,-8.56,4,3,0, 60.056, 0
2583633
 
#78

ChemMol: 30100487, 1030633
Acros Organics: 14077
AKOS: AKOS015896922
Alfa-Aesar: A15227
American Custom Chemicals Corp.: NUC0002763...266 total

ref: mol2, SDF, SMILES, flexibase
-2.09,-6.53,-15.49,4,8,0, 244.203, 2

Similar to: 3870261, 3870262, 3870263, 4556987, 4556988, ... 17 in total.
895045
 
#79

Amidohydrolase AH-EFI: Uracil
ChemMol: 44011486, 1203037, 96700064
eMolecules: 3726817, 514222
Molport: MolPort-001-641-045
TCM Database @ Taiwan: tcm03_008740...332 total

ref: mol2, SDF, SMILES, flexibase
-0.90,-1.29,-13.32,2,4,0, 112.088, 0
hi: mol2, SDF, SMILES, flexibase
-0.44,-3.21,-35.27,1,4,-1, 111.08, 0
3831417
 
#80

ChemMol: 30101566, 44002036
TCM Database @ Taiwan: tcm03_006477, tcm03_008908, 45329
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
 
#81

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
 
#82

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.
5159232
 
#83

eMolecules: 474384
Molport: MolPort-001-789-977
Acros Organics: 12615
Aldrich CPR: S586625|ALDRICH
Alfa-Aesar: A13696...168 total

ref: mol2, SDF, SMILES, flexibase
-0.32,3.82,-13.31,0,3,0, 116.116, 3
hi: mol2, SDF, SMILES, flexibase
0.21,0.4,-40.67,1,3,-1, 115.108, 2
hi: mol2, SDF, SMILES, flexibase
0.21,0.51,-40.22,1,3,-1, 115.108, 2
6067733
 
#84

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
 
#85

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
 
#86

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.
402870
 
#87

eMolecules: 537807
Molport: MolPort-003-941-213
Scientific Exchange (make on demand): M-981903
AK Scientific: W2004
AKOS: AKOS003368780...47 total

ref: mol2, SDF, SMILES, flexibase
-0.47,-5.27,-8.85,4,4,0, 170.164, 2
402871
 
#88

eMolecules: 537807
Molport: MolPort-003-941-213
Scientific Exchange (make on demand): M-981903
AK Scientific: W2004
AKOS: AKOS003368780...45 total

ref: mol2, SDF, SMILES, flexibase
-0.47,-5.25,-8.65,4,4,0, 170.164, 2
4095550
 
#89

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
 
#90

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
 
#91

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
 
#92

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
 
#93

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
 
#94

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
 
#95

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
 
#96

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
 
#97

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
 
#98

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
 
#99

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
 
#100

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.

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 = 746 ) limit 0,100

Smiles were