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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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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
13509425
 
#2

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,
13520815
 
#3

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
 
#4

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
 
#5

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,
8855117
 
#6

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.
3860151
 
#7

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
 
#8

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.
49153
 
#9

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

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

Similar to: 3652493, 3652495, 5159729, 34645390, 39240009, ... 5 in total.
2036848
 
#10

ChemMol: 30101593
eMolecules: 594077
Molport: MolPort-003-934-329, MolPort-001-785-965
Scientific Exchange (make on demand): POD_59/0269
TCM Database @ Taiwan: tcm03_007351...266 total

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

Similar to: 3647620, 3649541, 3649884, 3650034, 3650334, ... 20 in total.
4217475
 
#11

eMolecules: 28206724
Molport: MolPort-003-926-939
TCM Database @ Taiwan: tcm03_007965, 26866
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.
13517187
 
#12

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
3831417
 
#13

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.
4743888
 
#14

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

ref: mol2, SDF, SMILES, flexibase
3.43,-0.33,-5.82,1,2,0, 290.447, 0
3977952
 
#15

Acros Organics: 22593
American Custom Chemicals Corp.: API0003110
MicroSource Pharmakon: 01500363
MicroSource US Drugs: 01500363
Princeton BioMolecular Research: OSSL_856942...78 total

ref: mol2, SDF, SMILES, flexibase
-4.53,-16.61,-16.57,8,11,0, 342.297, 5

Similar to: 3978744, 4027419, 4027420, 4095490, 4095709, ... 304 in total.
85551979
 
#16

BMRB via PubChem: bmse000232
Bovine Metabolome: BMDB00757
HMDB Drug: HMDB00757
HMDB Drug Metabolites: HMDB00757
HMDB Endogenous: HMDB00757...11 total

ref: mol2, SDF, SMILES, flexibase
-5.65,-29.72,-20.74,14,21,0, 666.579, 10
4095717
 
#17

ChemMol: 30103301, 44001539, 80101445, 30116871
Molport: MolPort-001-742-476
TCM Database @ Taiwan: tcm03_007758, 36111, 46276, tcm03_007757, 26387
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.
4474460
 
#18

ChemMol: 30101562, 44028117
Acros Organics: 14094
AK Scientific: K119
Alfa-Aesar: B22524
APIChem: AC-8884...175 total

ref: mol2, SDF, SMILES, flexibase
7.68,13.53,-2.24,1,1,0, 384.648, 6

Similar to: 44830200, 44830203, 3830353, 3830354, 3830355, ... 11 in total.
12494489
 
#19

Alfa-Aesar: B22524
BindingDB.org: 50147583
Bovine Metabolome: BMDB00876
ChEMBL12: CHEMBL432780
ChEMBL12 10uM: CHEMBL432780...28 total

ref: mol2, SDF, SMILES, flexibase
7.68,13.59,-2.14,1,1,0, 384.648, 6

Similar to: 3825929, 3825931, 3830353, 3830354, 3830355, ... 9 in total.
31356870
 
#20

ChemMol: 44002892, 30102837
eMolecules: 25692850
Molport: MolPort-002-526-645
Acros Organics: 42263
Aldrich CPR: R204331|ALDRICH...125 total

ref: mol2, SDF, SMILES, flexibase
7.42,14.04,-2.32,1,1,0, 396.659, 5

Similar to: 3978003, 4245638, 4474571, 4492862, 4492863, ... 9 in total.
4096712
 
#21

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.
31259460
 
#22

FineTech: FT-0605303
Toronto Research Chemicals: M323277
Biocyc via PubChem: CPD-3183
BOC Sciences BB (Depleted): 21446-46-8
Bovine Metabolome: BMDB01009...27 total

ref: mol2, SDF, SMILES, flexibase
-3.16,5.88,-27.75,0,2,1, 177.271, 1

Similar to: 31519473, 39289698, 2383105, 1718319, 1718320, ... 7 in total.
22063424
 
#23

Bovine Metabolome: BMDB01009
ChEMBL12: CHEMBL541771
ChemDB: 5220848
Food Database: FDB022367
HMDB Drug: HMDB01009...16 total

ref: mol2, SDF, SMILES, flexibase
-3.16,5.82,-27.72,0,2,1, 177.271, 1

Similar to: 31259460, 31519473, 39289698,
5419315
 
#24

Bovine Metabolome: BMDB01010
Food Database: FDB022368
HMDB Drug: HMDB01010
HMDB Drug Metabolites: HMDB01010
HMDB Endogenous: HMDB01010...12 total

ref: mol2, SDF, SMILES, flexibase
-3.05,5.66,-35,0,2,1, 161.228, 1
lo: mol2, SDF, SMILES, flexibase
-3.05,5.95,-87.56,1,2,2, 162.236, 1

Similar to: 31502610, 5159450,
5159450
 
#25

Toronto Research Chemicals: N425750
Biocyc via PubChem: CPD-3186
Bovine Metabolome: BMDB01010
Food Database: FDB022368
HMDB Drug: HMDB01010...14 total

ref: mol2, SDF, SMILES, flexibase
-3.05,5.69,-35.01,0,2,1, 161.228, 1
lo: mol2, SDF, SMILES, flexibase
-3.05,5.98,-87.61,1,2,2, 162.236, 1

Similar to: 5419315, 31502610,
402766
 
#26

Molport: MolPort-001-742-588
AK Scientific: 4205AE
Alfa-Aesar: L11873
American Custom Chemicals Corp.: CCH0006756
AnalytiCon Discovery NP: NP-010650...124 total

ref: mol2, SDF, SMILES, flexibase
0.41,4.31,-11.15,0,3,0, 176.219, 1
lo: mol2, SDF, SMILES, flexibase
0.41,4.83,-43.66,1,3,1, 177.227, 1

Similar to: 6418213, 32166474, 32166475, 34380907, 36459288, ... 23 in total.
1217
 
#27

Alfa-Aesar: L11873
BOC Sciences BB: 110952-70-0
Chembo Pharma: KB-219422
Molport BB: MolPort-003-846-021
Ryan Scientific BB: 074-62406...61 total

ref: mol2, SDF, SMILES, flexibase
0.41,4.17,-10.68,0,3,0, 176.219, 1
lo: mol2, SDF, SMILES, flexibase
0.41,4.68,-43.97,1,3,1, 177.227, 1

Similar to: 402766, 6418212, 6418213,
74709
 
#28

ChemMol: 44027856
eMolecules: 494397
Molport: MolPort-000-881-054
Scientific Exchange (make on demand): R-064286
TCM Database @ Taiwan: 28382...300 total

ref: mol2, SDF, SMILES, flexibase
2.01,5.99,-11.08,0,2,0, 146.145, 0
66104
 
#29

ChemMol: 44024129, 42301312
Molport: MolPort-001-736-385
AKOS: AKOS004120085
Anward: ANW-17558
BioSynth: A-1300...59 total

ref: mol2, SDF, SMILES, flexibase
0.91,1.46,-14.44,3,4,0, 218.256, 3

Similar to: 6567526, 32198176, 33828303, 33828305, 33828306, ... 5 in total.
6920404
 
#30

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
 
#31

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.
85479227
 
#32

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
 
#33

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
3869576
 
#34

Ark Pharm Building Blocks: AK-63191
Chembo Pharma: KB-243961
Molport BB: MolPort-003-849-612
Toronto Research Chemicals: N662002, N662000
Tractus: TRA0161020...22 total

ref: mol2, SDF, SMILES, flexibase
0.17,-1.82,-10.74,1,3,0, 162.192, 1
lo: mol2, SDF, SMILES, flexibase
0.17,-1.71,-39.86,2,3,1, 163.2, 1

Similar to: 2379161,
2379161
 
#35

Ark Pharm Building Blocks: AK-63191
Chembo Pharma: KB-243961
Molport BB: MolPort-003-849-612
Toronto Research Chemicals: N662002, N662000
Tractus: TRA0161020...20 total

ref: mol2, SDF, SMILES, flexibase
0.17,-1.82,-10.73,1,3,0, 162.192, 1
lo: mol2, SDF, SMILES, flexibase
0.17,-1.71,-39.86,2,3,1, 163.2, 1

Similar to: 3869576,
3830220
 
#36

Acorn PharmaTech: ACN-S002434
Acros Organics: 16570, 41275
ACT Chemical BB: ACT05198
Alfa-Aesar: L13909
Angene Building Blocks: AGN-PC-0JK8CX...68 total

ref: mol2, SDF, SMILES, flexibase
1.75,4.03,-3.28,0,3,0, 117.148, 4
3869580
 
#37

ChemMol: 97600913
American Custom Chemicals Corp.: RME0000008
ChiralBlock BioScience BB: 1189
Toronto Research Chemicals: H924505, H924502, H924500
Biocyc via PubChem: CPD-2750...29 total

ref: mol2, SDF, SMILES, flexibase
-0.50,1.06,-11.82,1,4,0, 192.218, 1
lo: mol2, SDF, SMILES, flexibase
-0.50,-2.49,-40.85,2,4,1, 193.226, 1
lo: mol2, SDF, SMILES, flexibase
-0.50,1.6,-42.29,2,4,1, 193.226, 1
4095859
 
#38

TCM Database @ Taiwan: 48000
Element Store BB: b2star-1406-66-2, b2star-54-28-4
FineTech: FT-0626624
Tetrahedron Building Blocks: TS81601
AKOS BB (make-on-demand): AKOS015903491...39 total

ref: mol2, SDF, SMILES, flexibase
9.67,2.65,-4.43,1,2,0, 416.69, 12

Similar to: 4095860, 4095861, 4095862, 4284471, 11616760, ... 28 in total.
4095860
 
#39

TCM Database @ Taiwan: tcm03_008918
Element Store BB: b2star-1406-66-2, b2star-54-28-4
FineTech: FT-0626624
Tetrahedron Building Blocks: TS81601
Alfa Chemistry (Depleted): ACM73980800...35 total

ref: mol2, SDF, SMILES, flexibase
8.98,15.34,-6.6,1,2,0, 416.69, 12

Similar to: 4095861, 4095862, 4284471, 11616760, 34390739, ... 28 in total.
4095861
 
#40

Element Store BB: b2star-54-28-4, b2star-1406-66-2
FineTech: FT-0626624
Tetrahedron Building Blocks: TS81601
Alfa Chemistry (Depleted): ACM73980800, ACM7616220
Bovine Metabolome: BMDB01492...35 total

ref: mol2, SDF, SMILES, flexibase
9.67,2.65,-4.43,1,2,0, 416.69, 12

Similar to: 4095862, 4284471, 11616760, 34390739, 34390740, ... 28 in total.
4095862
 
#41

Element Store BB: b2star-54-28-4, b2star-1406-66-2
FineTech: FT-0626624
Tetrahedron Building Blocks: TS81601
Alfa Chemistry (Depleted): ACM7616220, ACM73980800
Bovine Metabolome: BMDB01492...34 total

ref: mol2, SDF, SMILES, flexibase
9.67,2.62,-4.4,1,2,0, 416.69, 12

Similar to: 4284471, 11616760, 34391916, 34391918, 34565623, ... 24 in total.
901039
 
#42

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
1084
 
#43

ChemMol: 30102480, 1032194
Scientific Exchange (make on demand): Q-024591
UEFS Natural Products: uefs-497
Acros Organics: 10816, 39354
AK Scientific: O926...381 total

ref: mol2, SDF, SMILES, flexibase
0.06,4.9,-11.47,0,6,0, 194.194, 0
18274777
 
#44

ChemMol: 30117015, 1202927, 44002554, 98000234
eMolecules: 474380
Acros Organics: 10233
ACT Chemical BB: ACT06727
AK Scientific: H865...300 total

ref: mol2, SDF, SMILES, flexibase
0.68,0.54,-10.06,2,3,0, 151.165, 1
120234
 
#45

Apollo Scientific Bioactives: BISC1019
Capot Chemical: 23157
Chembo Pharma: KB-59428
Element Store BB: b2star-611-59-6
MicroCombiChem BB: MCC6915...54 total

ref: mol2, SDF, SMILES, flexibase
0.00,3.18,-11.02,1,6,0, 180.167, 0

Similar to: 34436759, 38252123,
967597
 
#46

eMolecules: 484465
Molport: MolPort-001-791-636
TCM Database @ Taiwan: 25897, tcm03_008424
UEFS Natural Products: uefs-171
Acros Organics: 15033...237 total

ref: mol2, SDF, SMILES, flexibase
3.34,4.34,-3.43,1,1,0, 150.221, 1

Similar to: 5688529, 5688577, 5782381, 34027859, 34031313, ... 6 in total.
895316
 
#47

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

ref: mol2, SDF, SMILES, flexibase
-0.59,-3.42,-5.18,2,2,0, 76.095, 1
895318
 
#48

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

ref: mol2, SDF, SMILES, flexibase
-0.59,-3.42,-5.18,2,2,0, 76.095, 1
4685854
 
#49

ChemMol: 44031936, 42303025
eMolecules: 489521, 975955
Molport: MolPort-001-783-700
Acros Organics: 20693
AK Scientific: X8852...111 total

ref: mol2, SDF, SMILES, flexibase
-1.02,1.1,-11.24,2,6,0, 166.14, 0

Similar to: 34436759, 34559404,
18043251
 
#50

ChemMol: 30101047, 30101964, 30107930
eMolecules: 594900, 532235
Molport: MolPort-001-737-342, MolPort-002-339-588, MolPort-027-720-662
Scientific Exchange (make on demand): K-010702
Acros Organics: 25031...533 total

ref: mol2, SDF, SMILES, flexibase
0.00,3.24,-11.33,1,6,0, 180.167, 0

Similar to: 34559404, 38252123,
4095858
 
#51

TCM Database @ Taiwan: 25817, 47217
Acros Organics: 42103
AK Scientific: M349
AKOS: AKOS004910417
Alfa-Aesar: A17039...328 total

ref: mol2, SDF, SMILES, flexibase
9.04,15.89,-4.63,1,2,0, 430.717, 12

Similar to: 5765114, 5765115, 5921400, 9213625, 31356698, ... 32 in total.
3807804
 
#52

ChemMol: 30101943, 44002313
eMolecules: 499093
AK Scientific: N713
APIChem: AC-279
BioSynth: W-107394...154 total

ref: mol2, SDF, SMILES, flexibase
5.47,13.43,-5.78,0,2,0, 344.845, 4
mid: mol2, SDF, SMILES, flexibase
5.47,13.99,-28.18,1,2,1, 345.853, 4

Similar to: 4213681, 34336475, 38277179, 38277180, ... 4 in total.
3812897
 
#53

ChemMol: 30103881
AK Scientific: H075
American Custom Chemicals Corp.: API0000973
APIChem: AC-2169
BioSynth: Q-201076...134 total

ref: mol2, SDF, SMILES, flexibase
3.66,5.85,-5.9,2,2,0, 296.41, 0

Similar to: 3977992, 3977993, 3977994, 4521110, 5211599, ... 29 in total.
896569
 
#54

ChemMol: 30100984, 80101468
eMolecules: 539058
Scientific Exchange (make on demand): POD_84/0364
AKOS: AKOS000121373
Alfa-Aesar: B22093...185 total

ref: mol2, SDF, SMILES, flexibase
-0.06,-5.31,-19.65,4,7,0, 297.745, 1
5763835
 
#55

ChemMol: 44003644, 30103953
Molport: MolPort-002-526-228
American Custom Chemicals Corp.: API0003276
APIChem: AC-14528
Bosche Scientific: M2785...66 total

ref: mol2, SDF, SMILES, flexibase
3.34,7.96,-9.5,1,3,0, 344.495, 1

Similar to: 39341224, 39341225, 39341226, 39341227, 39341228, ... 16 in total.
120286
 
#56

ChemMol: 80101119, 30103593
Scientific Exchange (make on demand): R-035360
Acorn PharmaTech: ACN-S002486
AKOS: AKOS003790819
Alfa-Aesar: B20044...127 total

ref: mol2, SDF, SMILES, flexibase
0.82,2.67,-11.38,6,7,0, 253.269, 1
mid: mol2, SDF, SMILES, flexibase
0.82,3.17,-25.15,7,7,1, 254.277, 1

Similar to: 603370, 603371, 603372, 603373, 603376, ... 11 in total.
5116994
 
#57

Otava (Virtual): 6431031
BOC Sciences BB (Depleted): 13924-96-4
Bovine Metabolome: BMDB01978
ChemDB: 7639282
Food Database: FDB022776...12 total

ref: mol2, SDF, SMILES, flexibase
-1.26,-4.11,-9.5,3,5,0, 139.114, 1

Similar to: 34477987, 39255209,
3782599
 
#58

ChemMol: 30107684, 44000093, 97602833, 30102358
Molport: MolPort-002-534-105
AKOS: AKOS015894916
Amadis Chemical: A845840
APIChem: AC-1292...118 total

ref: mol2, SDF, SMILES, flexibase
4.00,7.36,-13.16,2,4,0, 372.553, 2

Similar to: 3881972, 3881973, 5852719, 5852751, 5852773, ... 17 in total.
391789
 
#59

Alfa-Aesar: H29190
Anward: ANW-57632
Apollo Scientific Bioactives: BISC1042
Ark Pharm Building Blocks: AK-59844
BePharm Building Blocks: B110885...53 total

ref: mol2, SDF, SMILES, flexibase
-1.02,1.03,-10.98,2,6,0, 166.14, 0
3871891
 
#60

Molport: MolPort-001-741-284, MolPort-016-580-725
TCM Database @ Taiwan: tcm03_001202
AK Scientific: V0335
AnalytiCon Discovery NP (Depleted): NP-003362
Cayman Chemical: 89800...48 total

ref: mol2, SDF, SMILES, flexibase
4.61,6.23,-8.91,2,4,0, 330.424, 1

Similar to: 34322352, 34322353, 34400614, 38495758, 39350686, ... 5 in total.
3871576
 
#61

AfroDb Natural Products: SA_0005, NA_0032, NA_0004
ChemMol: 30101532, 97800292, 97900274
eMolecules: 478202
Molport: MolPort-001-740-354
TCM Database @ Taiwan: 25808...139 total

ref: mol2, SDF, SMILES, flexibase
2.46,1.12,-12.82,3,5,0, 270.24, 1
mid: mol2, SDF, SMILES, flexibase
2.72,1.4,-45.92,2,5,-1, 269.232, 1
8602956
 
#62

ChemMol: 1033388, 30101539, 44007846, 44021662, 83600768
eMolecules: 927170, 498129
Molport: MolPort-001-765-139, MolPort-000-875-437
Acros Organics: 11224
AKOS: AKOS000120881...138 total

ref: mol2, SDF, SMILES, flexibase
-0.91,-0.58,-12.59,5,5,0, 126.119, 0
ref: mol2, SDF, SMILES, flexibase
-0.91,-1.27,-23.91,5,5,0, 126.119, 0

Similar to: 25492122,
5224188
 
#63

eMolecules: 483582
L99A non-binders: DIMETHYL-SULFOXIDE
Acros Organics: 34844, 39760, 12779, 32688, 16629, 35484, 41488, 35144, 16785, 32718, 39075, 42694, 21733, 29552
AKOS: AKOS015832913
Alfa-Aesar: A16893...239 total

ref: mol2, SDF, SMILES, flexibase
-0.69,-0.2,-10.91,0,1,0, 78.136, 0
3938633
 
#64

American Custom Chemicals Corp.: API0002824
Prestwick Chemical: Prestw-1267
Sequoia Research Products: 16320-04-0
Tetrahedron Building Blocks: TS60747
Toronto Research Chemicals: G368802...40 total

ref: mol2, SDF, SMILES, flexibase
3.20,8.84,-9.07,1,2,0, 308.421, 1

Similar to: 4217177, 4976509, 4976510, 4976511, 4976513, ... 14 in total.
2151
 
#65

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
3814360
 
#66

ChemMol: 44004440, 30105142
Molport: MolPort-002-506-880, MolPort-002-510-861
American Custom Chemicals Corp.: API0004234, BAR0001824
APIChem: AC-16144
FineTech: FT-0601109...144 total

ref: mol2, SDF, SMILES, flexibase
3.43,6.99,-5.86,1,2,0, 290.447, 0

Similar to: 3881974, 3881975, 3881976, 3881977, 4015070, ... 139 in total.
4097376
 
#67

ChemMol: 30105138, 30104996, 44004438
AKOS: AKOS005067278
APIChem: AC-16140, AC-15916
BioSynth: W-108823
Boerchem Pharmatech BB: BC210011...52 total

ref: mol2, SDF, SMILES, flexibase
4.42,6.85,-5.41,2,3,0, 328.5, 0
lo: mol2, SDF, SMILES, flexibase
4.43,7.05,-35.95,3,3,1, 329.508, 0

Similar to: 4533605, 4625581, 4625582, 4625584, 12496065, ... 32 in total.
895302
 
#68

ChemMol: 98000450
eMolecules: 476491
L99A non-binders: BENZYL-ALCOHOL
Molport: MolPort-001-783-216
TCM Database @ Taiwan: 25683...629 total

ref: mol2, SDF, SMILES, flexibase
1.27,1.82,-4.35,1,1,0, 108.14, 1

Similar to: 6578890, 33799380,
17653971
 
#69

BioSynth: W-105885
Biocyc via PubChem: CPD-7854, CPD-7851
ChEBI: CHEBI:3362
ChEMBL12: CHEMBL1329004
ChEMBL19: CHEMBL1329004...21 total

ref: mol2, SDF, SMILES, flexibase
9.29,23.96,-13.69,0,2,0, 564.854, 10

Similar to: 22061774, 32231838, 32235746, 32235748, 32235750, ... 25 in total.
8234190
 
#70

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,
8221225
 
#71

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
 
#72

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.
1482164
 
#73

ChemMol: 44001617, 1030677, 1030678
eMolecules: 520280, 484003
Molport: MolPort-023-222-337, MolPort-000-849-729
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
 
#74

ChemMol: 30101083, 30100958, 30111690, 44001566, 30107169, 30101084, 44001420
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
3881421
 
#75

Molport: MolPort-001-740-071, MolPort-002-506-962
American Custom Chemicals Corp.: SHG0000059
BioSynth: W-100363
Bosche Scientific: A1976
Chembo Pharma: KB-145874...57 total

ref: mol2, SDF, SMILES, flexibase
3.04,9.25,-13.13,0,2,0, 284.399, 0

Similar to: 4023563, 4023564, 4023565, 4073846, 4073847, ... 38 in total.
3831329
 
#76

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
 
#77

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
 
#78

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
 
#79

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
 
#80

ChemMol: 97600211
TCM Database @ Taiwan: tcm03_006717, 44119, 31400
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
 
#81

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.
6787
 
#82

ChemMol: 97900459, 30101220, 44001629
eMolecules: 43445562
Molport: MolPort-002-499-801, MolPort-019-999-364
TCM Database @ Taiwan: 26510, tcm03_002427
Acros Organics: 43007...206 total

ref: mol2, SDF, SMILES, flexibase
2.99,0.79,-8.46,3,3,0, 228.247, 2

Similar to: 12353732,
40164440
 
#83

Bovine Metabolome: BMDB03956
Food Database: FDB023273
HMDB Drug: HMDB03956
Human Metabolome Database: HMDB03956
PubChem: 53477776...6 total

ref: mol2, SDF, SMILES, flexibase
2.91,5.33,-6.49,2,3,0, 304.43, 0
mid: mol2, SDF, SMILES, flexibase
3.07,4.86,-10.41,2,3,0, 304.43, 0

Similar to: 40164441, 40164442, 33706954, 33706956, 33706958, ... 49 in total.
40164441
 
#84

Bovine Metabolome: BMDB03956
Food Database: FDB023273
HMDB Drug: HMDB03956
Human Metabolome Database: HMDB03956
PubChem: 53477776...6 total

ref: mol2, SDF, SMILES, flexibase
2.91,5.28,-6.89,2,3,0, 304.43, 0
mid: mol2, SDF, SMILES, flexibase
3.07,4.75,-11.5,2,3,0, 304.43, 0

Similar to: 33706954, 33706956, 33706958, 33706960, 33831274, ... 25 in total.
40164442
 
#85

Bovine Metabolome: BMDB03956
Food Database: FDB023273
HMDB Drug: HMDB03956
Human Metabolome Database: HMDB03956
PubChem: 53477776...8 total

ref: mol2, SDF, SMILES, flexibase
2.91,5.34,-6.36,2,3,0, 304.43, 0
mid: mol2, SDF, SMILES, flexibase
3.07,5,-10.01,2,3,0, 304.43, 0

Similar to: 33706954, 33706956, 33706958, 33706960, 31771665, ... 25 in total.
31460450
 
#86

American Custom Chemicals Corp.: SHG0000049
Tetrahedron Building Blocks: TS75761
Toronto Research Chemicals: H956745, H956747
BindingDB.org: 50441294
Bovine Metabolome: BMDB03956...16 total

ref: mol2, SDF, SMILES, flexibase
2.91,4.77,-8.2,2,3,0, 304.43, 0

Similar to: 31771665, 31791574, 31791579, 31791584, 31791590, ... 45 in total.
895828
 
#87

BOC Sciences BB: 1892-21-3
Chembo Pharma: KB-223382
Biocyc via PubChem: 5-HYDROXYINDOLE_ACETALDEHYDE
Bovine Metabolome: BMDB04073
ChEBI: CHEBI:50157...20 total

ref: mol2, SDF, SMILES, flexibase
1.58,-1.28,-8.63,2,3,0, 175.187, 2

Similar to: 3651042,
57344
 
#88

BOC Sciences BB: 2208-41-5
Chembo Pharma: KB-178583
Sigma Aldrich (Building Blocks): H0627|SIGMA
Toronto Research Chemicals: H944625, H944627
BindingDB.org: 82509...32 total

ref: mol2, SDF, SMILES, flexibase
0.73,1.48,-15.89,3,5,0, 248.282, 4
12496345
 
#89

Bovine Metabolome: BMDB04482
Food Database: FDB023375
HMDB Drug: HMDB04482
HMDB Drug Metabolites: HMDB04482
HMDB Endogenous: HMDB04482...9 total

ref: mol2, SDF, SMILES, flexibase
0.82,0.51,-14.38,4,8,0, 448.512, 3
12496366
 
#90

American Custom Chemicals Corp.: SHG0000449
Cayman Chemical: 10006488
Toronto Research Chemicals: T293602, T293600
Bovine Metabolome: BMDB04626
ChEMBL12: CHEMBL1229684...17 total

ref: mol2, SDF, SMILES, flexibase
3.92,9.12,-7.75,1,2,0, 312.453, 2

Similar to: 1727, 2205, 1481965, 3814359, 3814420, ... 9 in total.
4215173
 
#91

NCI Plated 2007: 66233, 88536
Tetrahedron Building Blocks: TS76858
Toronto Research Chemicals: C148900
BOC Sciences BB (Depleted): 17021-26-0
Bovine Metabolome: BMDB04627...36 total

ref: mol2, SDF, SMILES, flexibase
4.17,0.35,-6.53,1,2,0, 316.485, 0

Similar to: 103270, 490793, 490794, 490795, 1041146, ... 9 in total.
4216332
 
#92

American Custom Chemicals Corp.: NEW0069780
Toronto Research Chemicals: F685300
Bovine Metabolome: BMDB04631
ChEMBL DrugStore: CHEMBL2107419
ChEMBL19: CHEMBL2107419...20 total

ref: mol2, SDF, SMILES, flexibase
2.51,-0.94,-19.39,2,4,0, 344.451, 1

Similar to: 34375952, 34375954, 34375958, 34375960, 34375962, ... 9 in total.
4026419
 
#93

Molport: MolPort-002-510-854
Apexmol Building Blocks: AM84830
IBScreen NP: STOCK1N-09143
Mcule: MCULE-5809307655
Tetrahedron Building Blocks: TS78178...16 total

ref: mol2, SDF, SMILES, flexibase
4.00,0.05,-9.2,1,2,0, 334.887, 0

Similar to: 33916709, 33916710, 33916711, 33916712, 34028859, ... 21 in total.
4658606
 
#94

eMolecules: 506257
Molport: MolPort-003-666-648
TCM Database @ Taiwan: tcm03_002536
Acros Organics: 12778
Alfa-Aesar: B21747...94 total

ref: mol2, SDF, SMILES, flexibase
-0.29,-1.22,-12.1,0,2,0, 94.135, 0
12358719
 
#95

ChemMol: 30113594, 44002074, 30106272, 44005252
eMolecules: 476470
Scientific Exchange (make on demand): R-091033, POD_18/0924
Acorn PharmaTech: ACN-S002294
Acros Organics: 15078...198 total

ref: mol2, SDF, SMILES, flexibase
1.56,3.93,-6.96,2,3,0, 165.192, 3

Similar to: 34347629, 39244401, 5161840,
353
 
#96

ChemMol: 30107642
eMolecules: 206983225, 538761
Molport: MolPort-002-507-424
AK Scientific: K695
AKOS: AKOS005435152...128 total

ref: mol2, SDF, SMILES, flexibase
0.33,-0.62,-12,2,4,0, 198.218, 5

Similar to: 394284, 1726621, 1846219,
394284
 
#97

ChemMol: 30107642
eMolecules: 538761
AK Scientific: K695
AKOS: AKOS005435152
Alfa-Aesar: A16827...123 total

ref: mol2, SDF, SMILES, flexibase
0.33,-0.62,-12,2,4,0, 198.218, 5

Similar to: 1726621, 5157868, 5157869, 5821621, 5821622, ... 58 in total.
57522
 
#98

ChemMol: 30104617
eMolecules: 594916
Scientific Exchange (make on demand): F-434609
AK Scientific: Q770
AKOS: AKOS005111014...88 total

ref: mol2, SDF, SMILES, flexibase
5.74,11.8,-10.71,0,2,0, 307.418, 4

Similar to: 31484163,
3780893
 
#99

ChemMol: 80101252, 30101583, 44002060
eMolecules: 2724261
Molport: MolPort-027-564-866, MolPort-021-783-327
AKOS: AKOS015842733, AKOS005111006
Alinda: IBS-L0214140...279 total

ref: mol2, SDF, SMILES, flexibase
4.76,11.51,-13.61,1,5,0, 418.574, 7

Similar to: 3925241, 3984042, 3990542, 3990543, 3996028, ... 51 in total.
391122
 
#100

eMolecules: 499366
TCM Database @ Taiwan: 27796, tcm03_004413
Acros Organics: 12257
AK Scientific: Z6106
Alfa-Aesar: B24541...139 total

ref: mol2, SDF, SMILES, flexibase
2.38,3.61,-5.57,1,2,0, 164.204, 2

Similar to: 12405001, 34566161, 34592239, 34619808, 36487482, ... 6 in total.

Old detail retrieval took 2 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 744 ) limit 0,100

Smiles were