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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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4096703
 
#1

Acros Organics: 12537
American Custom Chemicals Corp.: CRB0000836
BioSynth: W-203202
Indofine: 024187
TCI: M0050...43 total

ref: mol2, SDF, SMILES, flexibase
-4.30,-16.36,-11.21,8,11,0, 342.297, 4

Similar to: 5828836, 34522561, 34522562,
4096704
 
#2

Acros Organics: 12537
American Custom Chemicals Corp.: CRB0000836
Combi-Blocks: QB-2861
Indofine: 04-1451
Ryan Scientific BB: 077-53908...29 total

ref: mol2, SDF, SMILES, flexibase
-4.30,-16.23,-12.24,8,11,0, 342.297, 4

Similar to: 5828836, 3830982, 3830983, 3830984, 3830985, ... 10 in total.
2169830
 
#3

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.
4097113
 
#4

ChemMol: 44021406
Alfa-Aesar: A14553
American Custom Chemicals Corp.: CRB0000809, CRB0001177
Apexmol Building Blocks: AM83979
Ark Pharm Building Blocks: AK162390...125 total

ref: mol2, SDF, SMILES, flexibase
-3.43,-19.94,-10.57,8,11,0, 342.297, 4

Similar to: 3830982, 3830983, 3830984, 3830985, 3977952, ... 9 in total.
3079337
 
#5

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
1529215
 
#6

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
 
#7

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
 
#8

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
 
#9

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
 
#10

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
 
#11

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
 
#12

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

ref: mol2, SDF, SMILES, flexibase
-1.60,-6.46,-8.71,3,3,0, 92.094, 2
901155
 
#13

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.
2539702
 
#14

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.
1530357
 
#15

ChemMol: 30100982
eMolecules: 207153743
Molport: MolPort-003-848-190, MolPort-001-742-552
TCM Database @ Taiwan: tcm03_001540, tcm03_004284, tcm03_004282, 40215, 26393, tcm03_004283, 40216
Acros Organics: 12226...407 total

ref: mol2, SDF, SMILES, flexibase
-2.39,-10.9,-7.25,6,6,0, 180.156, 0

Similar to: 1531034, 1716876, 4097493, 5083163, 5083165, ... 21 in total.
12493465
 
#16

Bovine Metabolome: BMDB00163
ChEBI: CHEBI:47935, CHEBI:47933, CHEBI:47937
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
 
#17

ChemMol: 30101057
eMolecules: 4792815, 901748, 525589, 4793049, 4792250
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
 
#18

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
 
#19

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
 
#20

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
 
#21

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.
49154
 
#22

ChemMol: 44003635, 30108643, 30101836, 44002241, 30103941, 44007000
eMolecules: 513510, 10469423, 593675
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,
18279893
 
#23

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.
4217475
 
#24

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.
3860713
 
#25

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
 
#26

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.
402870
 
#27

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
 
#28

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
1843029
 
#29

ChemMol: 30100954
eMolecules: 476195
Molport: MolPort-001-779-876
Acros Organics: 10284
AK Scientific: H736...227 total

ref: mol2, SDF, SMILES, flexibase
-2.03,-7.26,-11.05,5,7,0, 158.117, 1
mid: mol2, SDF, SMILES, flexibase
-1.85,-9.89,-40.26,4,7,-1, 157.109, 1
mid: mol2, SDF, SMILES, flexibase
-2.41,-9.78,-20.83,4,7,0, 157.109, 1
hi: mol2, SDF, SMILES, flexibase
-2.78,-13.65,-13.6,5,7,0, 158.117, 1
hi: mol2, SDF, SMILES, flexibase
-2.78,-12.06,-35.62,6,7,1, 159.125, 1
1843030
 
#30

ChemMol: 30100954
eMolecules: 476195
Molport: MolPort-001-779-876
TCM Database @ Taiwan: 27277, tcm03_000296
UEFS Natural Products: uefs-286...223 total

ref: mol2, SDF, SMILES, flexibase
-2.03,-7.26,-11.03,5,7,0, 158.117, 1
mid: mol2, SDF, SMILES, flexibase
-1.85,-9.89,-40.27,4,7,-1, 157.109, 1
hi: mol2, SDF, SMILES, flexibase
-2.78,-12.09,-35.58,6,7,1, 159.125, 1
hi: mol2, SDF, SMILES, flexibase
-2.78,-13.67,-13.57,5,7,0, 158.117, 1
902225
 
#31

American Custom Chemicals Corp.: CRB0003300
Chembo Pharma: KB-50463
Chemstep: 45977, 45993
FineTech: FT-0624345
Biocyc via PubChem: D-RIBULOSE...44 total

ref: mol2, SDF, SMILES, flexibase
-3.07,-7.94,-13.21,4,5,0, 150.13, 4

Similar to: 4095647, 4095649, 8552145, 33985865, ... 4 in total.
1532575
 
#32

ChemMol: 30103651
Acros Organics: 36518, 10498
Alfa-Aesar: L09895
Angene Building Blocks: AGN-PC-0OL8E8
APIChem: AC-14130...53 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-7.91,-10.99,4,5,0, 150.13, 0

Similar to: 1532588, 1532669, 3581409, 3831611, 3860202, ... 18 in total.
3860202
 
#33

ChemMol: 30113563, 30103651
Acros Organics: 10498, 36518
Alfa-Aesar: A11921
Angene Building Blocks: AGN-PC-0OL8E8
APIChem: AC-8171...52 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-8.01,-5.89,4,5,0, 150.13, 0

Similar to: 1529213, 1529214, 1529215, 1532561, 1532575, ... 7 in total.
18168715
 
#34

AK Scientific: I454, HTS004700, P886, K606
AKOS: AKOS015855459
Alfa-Aesar: A17007, A10643, A10357
American Custom Chemicals Corp.: CRB0000873, CRB0002045, CRB0000952
Anward: ANW-21093...316 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-7.48,-11.99,4,5,0, 150.13, 4
ref: mol2, SDF, SMILES, flexibase
-2.22,-7.36,-11.73,4,5,0, 150.13, 4
ref: mol2, SDF, SMILES, flexibase
-2.22,-5.76,-11.37,4,5,0, 150.13, 4
hi: mol2, SDF, SMILES, flexibase
-3.07,-5.82,-55.76,3,5,-1, 149.122, 4

Similar to: 34618410, 3650248, 3650249, 8552145, ... 4 in total.
1529270
 
#35

TCM Database @ Taiwan: 30194
Alfa-Aesar: A17718
American Custom Chemicals Corp.: CRB0003384
FineTech: FT-0624539
Sigma Aldrich (Building Blocks): 492140|ALDRICH...87 total

ref: mol2, SDF, SMILES, flexibase
-2.04,-12.25,-11.37,5,6,0, 180.156, 2

Similar to: 3830874, 3830875, 3830876, 3830877, 12504187, ... 13 in total.
14516984
 
#36

ChemMol: 2000372, 83603184, 96707561
eMolecules: 493363
L99A binders: INDOLE
L99A/M102Q binders: INDOLE
Molport: MolPort-001-738-532...754 total

ref: mol2, SDF, SMILES, flexibase
2.16,4.53,-5.07,1,1,0, 117.151, 0

Similar to: 32208172, 39047179, 39279038,
8552145
 
#37

AK Scientific: X6985, K606
Alfa-Aesar: B21583, B21622
American Custom Chemicals Corp.: CRB0000873
Anward: ANW-21093, ANW-23668, ANW-33611
Apexmol Building Blocks: AM83960...132 total

ref: mol2, SDF, SMILES, flexibase
-2.22,-5.75,-11.37,4,5,0, 150.13, 4
ref: mol2, SDF, SMILES, flexibase
-2.22,-7.36,-11.74,4,5,0, 150.13, 4
hi: mol2, SDF, SMILES, flexibase
-3.07,-5.83,-55.66,3,5,-1, 149.122, 4

Similar to: 18168715, 33985865, 902219, 902225, ... 4 in total.
2041302
 
#38

ChemMol: 30102482, 30103582
eMolecules: 485733
Molport: MolPort-003-927-039
TCM Database @ Taiwan: 26775, tcm03_005186
Acros Organics: 13273...437 total

ref: mol2, SDF, SMILES, flexibase
-3.09,-13.27,-11.12,6,6,0, 182.172, 5

Similar to: 12502017, 12502019, 34345336, 34345337, 34345338, ... 7 in total.
895969
 
#39

L99A non-binders: 1-PROPANOL
TCM Database @ Taiwan: tcm03_007044, tcm03_006328
Acros Organics: 14948, 39694, 44627, 23207, 43436, 38960, 44577
Alfa-Aesar: 22989, 41842, 22932, 36571, 41465, A19902, 44770, 43848, 22933
BOC Sciences BB: 102910-31-6...377 total

ref: mol2, SDF, SMILES, flexibase
0.56,-1.43,-2.49,1,1,0, 60.096, 1
897037
 
#40

ChemMol: 51504878
AK Scientific: 2919AF
Matrix Scientific: 069246
Ryan Scientific BB: 048-23436
Synchem UG and Co KG: pt001...44 total

ref: mol2, SDF, SMILES, flexibase
0.13,1.81,-10.95,0,4,0, 132.126, 0
3861280
 
#41

ChemMol: 30107902
Molport: MolPort-016-633-330
TCM Database @ Taiwan: tcm03_007307
Acros Organics: 17408
AK Scientific: HTS004716...63 total

ref: mol2, SDF, SMILES, flexibase
-1.64,-9.41,-9.21,4,5,0, 164.157, 0
3861281
 
#42

ChemMol: 30108351, 44001491
Molport: MolPort-016-633-330
Acros Organics: 17408
AK Scientific: HTS004716
Alfa-Aesar: A16166...45 total

ref: mol2, SDF, SMILES, flexibase
-1.63,-7.05,-8.99,4,5,0, 164.157, 0

Similar to: 5830066,
895354
 
#43

CCP W191G binders: MFCD00011732
ChemMol: 44032176, 1201371, 44007070, 97806686, 44014864, 1201317, 30109463
L99A non-binders: PYRIDINE
Acros Organics: 22228, 35148, 13178, 41853, 29086, 44790, 42713, 16657, 33942, 41854, 39680, 18007, 44213, 30248, 21456, 36442, 38656, 13287, 17701, 18367
AK Scientific: I569...2841 total

ref: mol2, SDF, SMILES, flexibase
0.70,2.74,-3.95,0,1,0, 79.102, 0
lo: mol2, SDF, SMILES, flexibase
0.70,3.2,-29.69,1,1,1, 80.11, 0
13512214
 
#44

AfroDb Natural Products: NA_0038
ChemMol: 44002867
eMolecules: 480934
L99A/M102Q binders: CATECHOL
Molport: MolPort-000-871-939...590 total

ref: mol2, SDF, SMILES, flexibase
0.99,-0.44,-6.18,2,2,0, 110.112, 0
1532583
 
#45

ChemMol: 30113593
eMolecules: 524891
Molport: MolPort-002-904-190
AK Scientific: M957, 6043AC
APIChem: AC-8132...75 total

ref: mol2, SDF, SMILES, flexibase
1.74,4.54,-11.02,2,2,0, 205.348, 5

Similar to: 34962571, 34962573, 34962575, 34962577, ... 5 in total.
1532582
 
#46

ChemMol: 30113593
eMolecules: 524891
Molport: MolPort-002-904-190
AK Scientific: 6043AC, M957
APIChem: AC-8132...73 total

ref: mol2, SDF, SMILES, flexibase
1.74,4.59,-11.92,2,2,0, 205.348, 5

Similar to: 1532583, 34962571, 34962573, 34962575, 34962577, ... 5 in total.
4095531
 
#47

TCM Database @ Taiwan: tcm03_008479, 47278
Acros Organics: 18255, 30987
Aldrich CPR: S410241|ALDRICH
Alfa-Aesar: A19434
American Custom Chemicals Corp.: CRB0002885...201 total

ref: mol2, SDF, SMILES, flexibase
-2.95,-17.37,-10.5,8,11,0, 342.297, 4

Similar to: 4217475, 4556538, 4556539, 4556540, 4556541, ... 41 in total.
3869862
 
#48

Bovine Metabolome: BMDB00985
ChEBI: CHEBI:17694
Collaborative Drug Discovery: 942457
E. coli Metabolome Database: ECMDB00985
Food Database: FDB022352...15 total

ref: mol2, SDF, SMILES, flexibase
1.81,1.05,-4.77,2,2,0, 207.364, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-4.84,-112,2,2,-2, 205.348, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-3.89,-42.89,2,2,-1, 206.356, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-3.89,-49.37,2,2,-1, 206.356, 7
3869863
 
#49

Biocyc via PubChem: DIHYDROLIPOAMIDE
Bovine Metabolome: BMDB00985
ChEBI: CHEBI:43711, CHEBI:17694
ChEMBL12: CHEMBL1234077
Collaborative Drug Discovery: 942457...30 total

ref: mol2, SDF, SMILES, flexibase
1.50,3.01,-8.65,2,2,0, 207.364, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-4.85,-111.99,2,2,-2, 205.348, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-3.89,-42.91,2,2,-1, 206.356, 7
hi: mol2, SDF, SMILES, flexibase
1.50,-3.89,-49.38,2,2,-1, 206.356, 7
901286
 
#50

ChemMol: 1030553
Molport: MolPort-019-904-261
AK Scientific: I485
AKOS: AKOS015995260
Amadis Chemical: A849913...106 total

ref: mol2, SDF, SMILES, flexibase
-1.14,-3.34,-9.49,2,3,0, 90.078, 2

Similar to: 34223620, 34223621,
895313
 
#51

ChemMol: 1030552
AK Scientific: I433
Alfa-Aesar: A14189
Amadis Chemical: A849913
American Custom Chemicals Corp.: CRB0000800...117 total

ref: mol2, SDF, SMILES, flexibase
-1.14,-3.19,-9.49,2,3,0, 90.078, 2
62237439
 
#52

Bovine Metabolome: BMDB01060
E. coli Metabolome Database: ECMDB01060
Food Database: FDB022399
HMDB Endogenous: HMDB01060
HMDB Food: HMDB01060...9 total

ref: mol2, SDF, SMILES, flexibase
9.84,27.72,-7.69,2,4,0, 731.159, 25
mid: mol2, SDF, SMILES, flexibase
9.84,28.24,-52.85,1,4,-1, 730.151, 25
mid: mol2, SDF, SMILES, flexibase
9.84,28.25,-51.78,1,4,-1, 730.151, 25
85552041
 
#53

Bovine Metabolome: BMDB01060
E. coli Metabolome Database: ECMDB01060
HMDB Endogenous: HMDB01060
HMDB Food: HMDB01060
Human Metabolome Database: HMDB01060...8 total

ref: mol2, SDF, SMILES, flexibase
9.84,26.79,-6.61,2,4,0, 731.159, 25
mid: mol2, SDF, SMILES, flexibase
9.84,27.33,-52.48,1,4,-1, 730.151, 25
mid: mol2, SDF, SMILES, flexibase
9.84,27.33,-50.75,1,4,-1, 730.151, 25
32786472
 
#54

Bovine Metabolome: BMDB01060
E. coli Metabolome Database: ECMDB01060
HMDB Endogenous: HMDB01060
HMDB Food: HMDB01060
Human Metabolome Database: HMDB01060...8 total

ref: mol2, SDF, SMILES, flexibase
9.84,26.88,-6.61,2,4,0, 731.159, 25
mid: mol2, SDF, SMILES, flexibase
9.84,27.41,-51.01,1,4,-1, 730.151, 25
mid: mol2, SDF, SMILES, flexibase
9.84,27.42,-52.9,1,4,-1, 730.151, 25
85552045
 
#55

Bovine Metabolome: BMDB01060
E. coli Metabolome Database: ECMDB01060
HMDB Endogenous: HMDB01060
HMDB Food: HMDB01060
Human Metabolome Database: HMDB01060...8 total

ref: mol2, SDF, SMILES, flexibase
9.84,25.95,-8.21,2,4,0, 731.159, 25
mid: mol2, SDF, SMILES, flexibase
9.84,26.49,-55.67,1,4,-1, 730.151, 25
mid: mol2, SDF, SMILES, flexibase
9.84,26.49,-58.16,1,4,-1, 730.151, 25
85427689
 
#56

TCM Database @ Taiwan: 47774
IBScreen Bioactives: Bio-0021
Sigma Aldrich (Building Blocks): C9538|SIGMA
Tocris: 5470
Biocyc via PubChem: UBIQUINONE-10...29 total

ref: mol2, SDF, SMILES, flexibase
10.51,39.04,-6.94,0,4,0, 863.365, 31
4096018
 
#57

Biocyc via PubChem: CPD-560
Bovine Metabolome: BMDB01087
E. coli Metabolome Database: ECMDB01087
Food Database: FDB022418
HMDB Endogenous: HMDB01087...14 total

ref: mol2, SDF, SMILES, flexibase
-0.32,-7.48,-6.94,3,4,0, 180.225, 2

Similar to: 16051724,
897147
 
#58

eMolecules: 4792250, 4792815, 901748, 4793049
Molport: MolPort-002-513-640, MolPort-001-780-232, MolPort-023-220-267
AK Scientific: H380
AKOS: AKOS000119941
Element Store BB: b2star-5996-10-1...227 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-11.44,-9.96,5,6,0, 180.156, 1

Similar to: 3954528, 4090206, 4095659, 4095660, 4097150, ... 29 in total.
1529206
 
#59

J&K Chemical: A01222808
Sigma Aldrich (Building Blocks): 63962|SIGMA
Tetrahedron Building Blocks: TS14532
Apollo Scientific (Depleted): BIA0118
BindingDB.org: 50147883...34 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.25,-8.76,5,6,0, 180.156, 1

Similar to: 2545114, 2597049, 3606262, 3830678, 3830679, ... 9 in total.
1532681
 
#60

ChemMol: 83600094
TCM Database @ Taiwan: tcm03_005689
Acros Organics: 17579
AK Scientific: H451
Alfa-Aesar: B24664...80 total

ref: mol2, SDF, SMILES, flexibase
-0.32,2.28,-11.69,0,2,0, 72.063, 1
4228245
 
#61

Amidohydrolase AH-EFI: 5?-deoxy-5?-methylth
AK Scientific: W1114
American Custom Chemicals Corp.: CCH0006873, NUC0002468
Ark Pharm Building Blocks: AK104288
BePharm Building Blocks: B235827...51 total

ref: mol2, SDF, SMILES, flexibase
0.30,-8.56,-14.2,4,8,0, 297.34, 3
lo: mol2, SDF, SMILES, flexibase
0.30,-8.42,-34.23,5,8,1, 298.348, 3

Similar to: 5929300, 12501834, 12501836, 39026848, 48995351, ... 10 in total.
1532735
 
#62

eMolecules: 478399
L99A non-binders: 1-OCTANOL
TCM Database @ Taiwan: tcm03_006445, 26586
Acros Organics: 22018, 43458, 15063
Alfa-Aesar: H37523...178 total

ref: mol2, SDF, SMILES, flexibase
3.14,3.47,-2.34,1,1,0, 130.231, 6

Similar to: 4202510, 4202515, 4521552, 4600152, 6920384, ... 11 in total.
895846
 
#63

Chemstep: 18150
Enamine Building Blocks: EN300-128317
Biocyc via PubChem: 5678-TETRAHYDROPTERIDINE
BOC Sciences BB (Depleted): 10593-78-9
Bovine Metabolome: BMDB01216...17 total

ref: mol2, SDF, SMILES, flexibase
-0.14,0.84,-7.09,2,4,0, 136.158, 0
mid: mol2, SDF, SMILES, flexibase
-0.14,1.33,-30.21,3,4,1, 137.166, 0
mid: mol2, SDF, SMILES, flexibase
0.04,1.86,-99.02,4,4,2, 138.174, 0
mid: mol2, SDF, SMILES, flexibase
0.04,1.41,-29.53,3,4,1, 137.166, 0
6920404
 
#64

Acros Organics: 22594
BioSynth: W-201815
Sigma Aldrich (Building Blocks): M8378|SIGMA, 851493|ALDRICH
Biocyc via PubChem: MALTOTRIOSE
Bovine Metabolome: BMDB01262...33 total

ref: mol2, SDF, SMILES, flexibase
-5.25,-23.42,-16,11,16,0, 504.438, 7

Similar to: 3830982, 3830983, 3830984, 3830985, 3977952, ... 9 in total.
8217411
 
#65

BioSynth: W-201815
Sigma Aldrich (Building Blocks): 851493|ALDRICH
Biocyc via PubChem: MALTOTRIOSE
Bovine Metabolome: BMDB01262
E. coli Metabolome Database: ECMDB01262...15 total

ref: mol2, SDF, SMILES, flexibase
-5.25,-23.55,-15.09,11,16,0, 504.438, 7

Similar to: 36462605, 36470471, 3830982, 3830983, 3830984, ... 11 in total.
3861737
 
#66

ChemMol: 44002183, 30101752
TCM Database @ Taiwan: tcm03_007824
Acros Organics: 22596
APIChem: AC-11890
Boerchem Pharmatech BB: BC203682...34 total

ref: mol2, SDF, SMILES, flexibase
-2.78,-11.75,-7.84,5,6,0, 180.156, 1

Similar to: 4097154, 4097155, 4228313, 34611647, 34611649, ... 7 in total.
3870120
 
#67

NCI Plated 2007: 126586
Biocyc via PubChem: NUKED-PENTOSE-RING
Bovine Metabolome: BMDB01292
ChemDB: 5138620
E. coli Metabolome Database: ECMDB01292...23 total

ref: mol2, SDF, SMILES, flexibase
-0.82,-7.4,-7.53,3,4,0, 134.131, 1

Similar to: 5157120, 5735854, 5736030, 5736100, 5752123, ... 9 in total.
85479227
 
#68

Biocyc via PubChem: MALTOTETRAOSE
Bovine Metabolome: BMDB01296
ChEBI: CHEBI:61988
E. coli Metabolome Database: ECMDB01296
HMDB Drug: HMDB01296...14 total

ref: mol2, SDF, SMILES, flexibase
-5.69,-29.9,-19.84,14,21,0, 666.579, 10
85552114
 
#69

Bovine Metabolome: BMDB01296
E. coli Metabolome Database: ECMDB01296
HMDB Drug: HMDB01296
HMDB Drug Metabolites: HMDB01296
HMDB Endogenous: HMDB01296...9 total

ref: mol2, SDF, SMILES, flexibase
-5.69,-30.01,-19.08,14,21,0, 666.579, 10
391913
 
#70

ChemMol: 44033174
Acros Organics: 13167
AKOS: AKOS015913555
Anward: ANW-17523
Apexmol Building Blocks: AM20080144...255 total

ref: mol2, SDF, SMILES, flexibase
-0.18,3.19,-13.97,1,4,0, 120.115, 0
mid: mol2, SDF, SMILES, flexibase
-0.18,3.68,-41.26,2,4,1, 121.123, 0
895845
 
#71

Biocyc via PubChem: 67-DIHYDROPTERIDINE
Bovine Metabolome: BMDB01441
ChEBI: CHEBI:30156
ChemDB: 6917448
E. coli Metabolome Database: ECMDB01441...12 total

ref: mol2, SDF, SMILES, flexibase
0.18,-5.67,-8.42,0,4,0, 134.142, 0
967532
 
#72

ChemMol: 83601728
L99A binders: BENZENE
L99A/M102Q binders: BENZENE
Aldrich CPR: S458074|ALDRICH
Alfa-Aesar: 36471...2520 total

ref: mol2, SDF, SMILES, flexibase
1.94,4.49,-1.8,0,0,0, 78.114, 0
901039
 
#73

CCP W191G binders: MFCD00005183
ChemMol: 83602367, 44016455
eMolecules: 514577
Acros Organics: 12202, 30187, 18898, 39674
AK Scientific: 7275AA...1024 total

ref: mol2, SDF, SMILES, flexibase
-0.07,2.14,-6.64,1,2,0, 68.079, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,2.68,-31.31,2,2,1, 69.087, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,3.75,-4.16,2,2,0, 69.087, 0
12495252
 
#74

Biocyc via PubChem: S-ACETYLDIHYDROLIPOAMIDE
Bovine Metabolome: BMDB01526
ChEBI: CHEBI:16807
ChemDB: 6914494
E. coli Metabolome Database: ECMDB01526...13 total

ref: mol2, SDF, SMILES, flexibase
1.95,3.85,-8.93,2,3,0, 249.401, 9
hi: mol2, SDF, SMILES, flexibase
1.95,4.39,-50.28,2,3,-1, 248.393, 9

Similar to: 12495246,
12495246
 
#75

Biocyc via PubChem: S-ACETYLDIHYDROLIPOAMIDE
Bovine Metabolome: BMDB01526
ChEBI: CHEBI:16807
ChemDB: 6914494
E. coli Metabolome Database: ECMDB01526...15 total

ref: mol2, SDF, SMILES, flexibase
2.27,1.95,-8.08,2,3,0, 249.401, 9
hi: mol2, SDF, SMILES, flexibase
1.95,4.41,-55.09,2,3,-1, 248.393, 9

Similar to: 12495252,
120249
 
#76

ChemMol: 83601421, 44032218
eMolecules: 493579, 1012333
Molport: MolPort-002-137-858
Acros Organics: 35271
AK Scientific: X5958...174 total

ref: mol2, SDF, SMILES, flexibase
-0.09,-0.93,-10.61,2,4,0, 167.164, 2
hi: mol2, SDF, SMILES, flexibase
-0.09,0.07,-47.79,1,4,-1, 166.156, 2

Similar to: 6520362,
895316
 
#77

ChemMol: 1030413, 30103563, 1202969, 97800153
eMolecules: 479619
Molport: MolPort-001-768-866
Acros Organics: 15872, 44741, 36530, 22087
AKOS: AKOS015836397...669 total

ref: mol2, SDF, SMILES, flexibase
-0.59,-3.42,-5.18,2,2,0, 76.095, 1
895318
 
#78

ChemMol: 1030416, 97800957, 30103562, 97602566, 44003299
eMolecules: 479619
Molport: MolPort-001-768-866
Acros Organics: 44741, 22087, 15872
AKOS: AKOS015840306...661 total

ref: mol2, SDF, SMILES, flexibase
-0.59,-3.42,-5.18,2,2,0, 76.095, 1
84397769
 
#79

ChemMol: 44013984, 44000366
TCM Database @ Taiwan: tcm03_002378
AK Scientific: V2093
Amadis Chemical: A845572
Angene Building Blocks: AGN-PC-0JK5NA...65 total

ref: mol2, SDF, SMILES, flexibase
-1.78,-2.51,-14.88,2,3,0, 90.078, 2
8215746
 
#80

Chembo Pharma: KB-52276
Biocyc via PubChem: GLYCOLALDEHYDE
BMRB via PubChem: bmse000258
Bovine Metabolome: BMDB03344
ChEBI: CHEBI:17071...44 total

ref: mol2, SDF, SMILES, flexibase
-0.50,-2.17,-6.2,1,2,0, 60.052, 1
5133378
 
#81

ChemMol: 98000237, 44003578
eMolecules: 483815
Molport: MolPort-000-871-937
TCM Database @ Taiwan: 27883, 39051, tcm03_003956
Acros Organics: 21993...640 total

ref: mol2, SDF, SMILES, flexibase
0.98,-1.23,-4.89,2,2,0, 110.112, 0
18068098
 
#82

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
895226
 
#83

Element Store BB: b2star-598-35-6
Sigma Aldrich (Building Blocks): 49426|SIGMA, 47014|SIGMA
Biocyc via PubChem: LACTALD
Bovine Metabolome: BMDB03052
ChEBI: CHEBI:18419...50 total

ref: mol2, SDF, SMILES, flexibase
-0.14,-0.56,-6.56,1,2,0, 74.079, 1
12405152
 
#84

Acros Organics: 10764
Alfa-Aesar: H66369
Anward: ANW-41590
Chembo Pharma: KB-67232
Element Store BB: b2star-24347-58-8...137 total

ref: mol2, SDF, SMILES, flexibase
-0.22,-2.83,-3.49,2,2,0, 90.122, 1

Similar to: 901616, 901619,
901616
 
#85

Acros Organics: 21798, 10764
Alfa-Aesar: H66369, L06586
American Custom Chemicals Corp.: CHM0004552
Anward: ANW-25408, ANW-41590
Ark Pharm Building Blocks: AK-84477...159 total

ref: mol2, SDF, SMILES, flexibase
-0.22,-2.22,-3.06,2,2,0, 90.122, 1

Similar to: 12405152,
901619
 
#86

ChemMol: 44027417
TCM Database @ Taiwan: 31326
Acros Organics: 24773, 10764
AK Scientific: H556
AKOS: AKOS015840290...153 total

ref: mol2, SDF, SMILES, flexibase
-0.22,-2.54,-4.83,2,2,0, 90.122, 1

Similar to: 12405152,
2512351
 
#87

ChemMol: 1201567, 1030460
Molport: MolPort-002-317-302
AKOS: AKOS015924825, AKOS015919409
Alfa-Aesar: L07338
Alinda Building Blocks: ALBB-022735...79 total

ref: mol2, SDF, SMILES, flexibase
-1.95,-8.32,-11.71,4,5,0, 164.157, 5

Similar to: 4429016, 34596690, 38582858,
40164424
 
#88

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
 
#89

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
 
#90

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
 
#91

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.
5600727
 
#92

BioSynth: W-200186
BOC Sciences BB: 113890-38-3, 29780-54-9
Bosche Scientific: D6630
Capot Chemical: 23084
Combi-Blocks: OR-3782...33 total

ref: mol2, SDF, SMILES, flexibase
-1.52,-8.04,-7.77,3,4,0, 134.131, 1

Similar to: 34566547, 5191298, 5191303, 5191554, 5191563, ... 5 in total.
895238
 
#93

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
 
#94

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
8214655
 
#95

eMolecules: 207080920
TCM Database @ Taiwan: tcm03_006836
Sigma Aldrich (Building Blocks): P5681|SIGMA, P9786|SIGMA, P2148|SIGMA
Bovine Metabolome: BMDB03502
ChEMBL DrugStore: CHEMBL2005481...24 total

ref: mol2, SDF, SMILES, flexibase
-5.55,-17.04,-45.82,12,24,0, 660.03, 12

Similar to: 12494830, 12494942, 12496349, 12501226, 12501232, ... 27 in total.
1529195
 
#96

Molport: MolPort-001-783-782
TCM Database @ Taiwan: 27421, tcm03_001027
Acros Organics: 10809
Alfa-Aesar: A18243
Angene Building Blocks: AGN-PC-00TQ06...246 total

ref: mol2, SDF, SMILES, flexibase
1.57,2.75,-4.88,0,1,0, 72.107, 2
85544384
 
#97

Sigma Aldrich (Building Blocks): S4001|SIGMA, 851787|ALDRICH
Biocyc via PubChem: CPD-170
BMRB via PubChem: bmse000240
Bovine Metabolome: BMDB03553
ChEBI: CHEBI:17164...15 total

ref: mol2, SDF, SMILES, flexibase
-5.42,-28.66,-22.8,14,21,0, 666.579, 11
388593
 
#98

ChemMol: 44009578, 96700057, 30113438, 1035994
eMolecules: 504329
Molport: MolPort-001-018-034
Scientific Exchange (make on demand): Z-003200
Acros Organics: 11598...99 total

ref: mol2, SDF, SMILES, flexibase
2.23,0.04,-8.88,1,2,0, 146.193, 0
901908
 
#99

Chembo Pharma: KB-221431
Tractus: TRA0070565
Biocyc via PubChem: 34-DIHYDROXYPHENYLACETALDEHYDE
Bovine Metabolome: BMDB03791
ChEBI: CHEBI:27978...21 total

ref: mol2, SDF, SMILES, flexibase
0.97,-1.82,-9.22,2,3,0, 152.149, 2
12953172
 
#100

American Custom Chemicals Corp.: CCH0010325
Indofine: 024187
ChEBI: CHEBI:36230, CHEBI:36229
E. coli Metabolome Database: ECMDB04007
IBM Patent Data: 136106079...16 total

ref: mol2, SDF, SMILES, flexibase
-4.30,-16.43,-11.41,8,11,0, 342.297, 4

Similar to: 3830982, 3830983, 3830984, 3830985, 3977952, ... 9 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 = 717 ) limit 0,100

Smiles were