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

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13509425
 
#1

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

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

Similar to: 38539477,
13520815
 
#2

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

ref: mol2, SDF, SMILES, flexibase
3.43,4.8,-5.19,2,2,0, 272.388, 0
3815418
 
#3

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
 
#4

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,
8855117
 
#5

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.
13517187
 
#6

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
85551979
 
#7

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
31259460
 
#8

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
 
#9

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
 
#10

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
 
#11

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
 
#12

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
 
#13

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,
66104
 
#14

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
 
#15

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
 
#16

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
 
#17

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
 
#18

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
 
#19

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
 
#20

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,
3869580
 
#21

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
1084
 
#22

ChemMol: 1032194, 30102480
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
 
#23

ChemMol: 30117015, 44002554, 1202927, 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
 
#24

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,
4685854
 
#25

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
 
#26

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,
3812897
 
#27

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.
5116994
 
#28

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,
391789
 
#29

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
2151
 
#30

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
 
#31

ChemMol: 44004440, 30105142
Molport: MolPort-002-506-880, MolPort-002-510-861
American Custom Chemicals Corp.: BAR0001824, API0004234
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.
895828
 
#32

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
 
#33

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
 
#34

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
4658606
 
#35

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
58117
 
#36

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

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

Similar to: 4096948, 4096949, 4098238, 6092228, 31706895, ... 11 in total.
31622970
 
#37

Bovine Metabolome: BMDB05895
ChemDB: 6693372
Food Database: FDB023786
HMDB Drug: HMDB05895
HMDB Drug Metabolites: HMDB05895...13 total

ref: mol2, SDF, SMILES, flexibase
2.98,5.25,-13.01,2,3,0, 286.371, 0
33963989
 
#38

Bovine Metabolome: BMDB05895
ChemDB: 6693372
Food Database: FDB023786
HMDB Drug: HMDB05895
HMDB Drug Metabolites: HMDB05895...11 total

ref: mol2, SDF, SMILES, flexibase
2.98,5.24,-9.34,2,3,0, 286.371, 0

Similar to: 2040733, 3876113, 3876114, 3876115, 4096681, ... 5 in total.
31622969
 
#39

Bovine Metabolome: BMDB05895
Food Database: FDB023786
HMDB Drug: HMDB05895
HMDB Drug Metabolites: HMDB05895
HMDB Endogenous: HMDB05895...11 total

ref: mol2, SDF, SMILES, flexibase
2.98,5.21,-11.31,2,3,0, 286.371, 0
33587910
 
#40

Bovine Metabolome: BMDB05895
Food Database: FDB023786
HMDB Drug: HMDB05895
HMDB Drug Metabolites: HMDB05895
HMDB Endogenous: HMDB05895...9 total

ref: mol2, SDF, SMILES, flexibase
2.98,5.12,-9.36,2,3,0, 286.371, 0

Similar to: 2040733, 3876113, 3876114, 3876115, 4096681, ... 5 in total.
18203737
 
#41

ChemMol: 30102498, 44016407
eMolecules: 851378, 529123, 857786
Molport: MolPort-000-893-685
Scientific Exchange (make on demand): POD_67/0107, R-064199
Acros Organics: 12746...229 total

ref: mol2, SDF, SMILES, flexibase
1.33,4.95,-14.59,1,3,0, 174.203, 1
ref: mol2, SDF, SMILES, flexibase
1.78,5.2,-11.06,0,3,0, 174.203, 1
mid: mol2, SDF, SMILES, flexibase
1.79,3.03,-7.71,1,3,0, 174.203, 1

Similar to: 26516460, 34939306, 34939334, 38458032, 39384909, ... 7 in total.
5764534
 
#42

American Custom Chemicals Corp.: SHG0000413, RME0000024
Cayman Chemical: 10008519
Chembo Pharma: KB-198889
Sigma Aldrich (Building Blocks): H2898|SIGMA
Tetrahedron Building Blocks: TS75756...36 total

ref: mol2, SDF, SMILES, flexibase
2.33,-2.71,-6.96,2,3,0, 304.43, 0

Similar to: 8552403, 8552404, 8552405, 8552406, 16890027, ... 29 in total.
13517144
 
#43

ChemMol: 44002125, 30101637, 51501399
AK Scientific: W7363
AKOS: AKOS015919510
Amadis Chemical: A847591
Anward: ANW-48772...73 total

ref: mol2, SDF, SMILES, flexibase
-0.07,1.51,-11,2,6,0, 166.14, 0
mid: mol2, SDF, SMILES, flexibase
-0.56,0.16,-34.56,1,6,-1, 165.132, 0

Similar to: 34559404,
5239470
 
#44

Alfa-Aesar: L14860
Element Store BB: b2star-64091-91-4
FineTech: FT-0616837
Tetrahedron Building Blocks: TS39188
Toronto Research Chemicals: M325750...31 total

ref: mol2, SDF, SMILES, flexibase
0.59,3.76,-13.22,0,5,0, 207.233, 6
121456
 
#45

eMolecules: 1073601
Molport: MolPort-019-930-887, MolPort-001-823-727
Scientific Exchange (make on demand): M-317676
AKOS: AKOS003342430
Alinda: IBS-L0033238...56 total

ref: mol2, SDF, SMILES, flexibase
1.18,4.52,-15.59,1,4,0, 217.272, 2

Similar to: 33808014, 34977610,
6072259
 
#46

MicroCombiChem BB: MCC1508
ChemDB: 7623547
HMDB Drug: HMDB13840
HMDB Drug Metabolites: HMDB13840
HMDB Endogenous: HMDB13840...9 total

ref: mol2, SDF, SMILES, flexibase
0.75,-1.28,-20.07,1,4,0, 204.229, 2
897103
 
#47

ChEBI: CHEBI:1864
ChEMBL12: CHEMBL37163, CHEMBL731
ChEMBL19: CHEMBL731, CHEMBL1795046, CHEMBL37163
ChemDB: 5186620
HMDB Drug: HMDB13856...19 total

ref: mol2, SDF, SMILES, flexibase
0.10,-0.33,-9.97,2,5,0, 277.088, 5
897095
 
#48

ChEBI: CHEBI:1864
ChEMBL12: CHEMBL37163, CHEMBL731
ChEMBL19: CHEMBL731, CHEMBL37163
ChemDB: 5186620
HMDB Drug: HMDB13856...21 total

ref: mol2, SDF, SMILES, flexibase
0.10,-5.3,-10.27,2,5,0, 277.088, 5
897102
 
#49

Toronto Research Chemicals: H926300, H926301, H926302
ChEBI: CHEBI:1864
ChEMBL12: CHEMBL731, CHEMBL37163
ChEMBL19: CHEMBL37163, CHEMBL731
ChemDB: 5186620...23 total

ref: mol2, SDF, SMILES, flexibase
0.10,-6.05,-10.02,2,5,0, 277.088, 5
5134248
 
#50

Toronto Research Chemicals: D226402, D226400
ChEMBL12: CHEMBL87658
ChEMBL19: CHEMBL87658
ChemDB: 7618088
HMDB Drug: HMDB60881...20 total

ref: mol2, SDF, SMILES, flexibase
-0.10,0.64,-11.72,2,4,0, 198.59, 3
5134113
 
#51

ChEMBL12: CHEMBL87851
ChEMBL19: CHEMBL87851
ChemDB: 7620885
HMDB Drug: HMDB13859
HMDB Drug Metabolites: HMDB13859...14 total

ref: mol2, SDF, SMILES, flexibase
-0.23,-2.97,-9.75,2,4,0, 198.59, 2

Similar to: 34479540, 1557199,
5134119
 
#52

ChEMBL12: CHEMBL87851
ChEMBL19: CHEMBL87851
ChemDB: 7620885
HMDB Drug: HMDB13859
HMDB Drug Metabolites: HMDB13859...14 total

ref: mol2, SDF, SMILES, flexibase
-0.23,-2.8,-8.57,2,4,0, 198.59, 2

Similar to: 34479540, 1557199,
8220699
 
#53

Alfa-Aesar: A11037, L12701
Chembo Pharma: KB-48839
Sigma Aldrich (Building Blocks): 10907|ALDRICH, 317276|ALDRICH
Biocyc via PubChem: CHLOROACETALDEHYDE
ChEBI: CHEBI:27871...32 total

ref: mol2, SDF, SMILES, flexibase
0.74,1.13,-4.53,0,1,0, 78.498, 1
5181060
 
#54

ChEMBL12: CHEMBL36161, CHEMBL733
ChEMBL19: CHEMBL733, CHEMBL36161
ChemDB: 5190831
HMDB Drug: HMDB13861
HMDB Drug Metabolites: HMDB13861...15 total

ref: mol2, SDF, SMILES, flexibase
0.10,-5.68,-11.44,2,5,0, 277.088, 5

Similar to: 5181061,
5181061
 
#55

ChEMBL12: CHEMBL36161, CHEMBL733
ChEMBL19: CHEMBL733, CHEMBL36161
ChemDB: 5190831
HMDB Drug: HMDB13861
HMDB Drug Metabolites: HMDB13861...15 total

ref: mol2, SDF, SMILES, flexibase
0.10,-5.27,-14.71,2,5,0, 277.088, 5

Similar to: 5181060,
22061255
 
#56

Toronto Research Chemicals: H960750
Tractus: TRA0038440
BOC Sciences BB (Depleted): 203450-07-1
ChEMBL12: CHEMBL70300
ChEMBL19: CHEMBL70300...13 total

ref: mol2, SDF, SMILES, flexibase
-0.57,0.4,-16.09,2,7,0, 274.232, 1

Similar to: 22061258, 22061261, 34620376, 34964064, 34964065, ... 10 in total.
22061261
 
#57

Toronto Research Chemicals: H960750
Tractus: TRA0038440
BOC Sciences BB (Depleted): 203450-07-1
ChEMBL12: CHEMBL70300
ChEMBL19: CHEMBL70300...13 total

ref: mol2, SDF, SMILES, flexibase
-0.57,0.19,-13.28,2,7,0, 274.232, 1

Similar to: 34620376, 34964064, 34964065,
22061252
 
#58

Tractus: TRA0038440
BOC Sciences BB (Depleted): 203450-07-1
ChEMBL12: CHEMBL70300
ChEMBL19: CHEMBL70300
HMDB Drug: HMDB13870...12 total

ref: mol2, SDF, SMILES, flexibase
-0.57,0.21,-13.32,2,7,0, 274.232, 1

Similar to: 22061255, 22061258, 22061261, 34620376, 34964064, ... 10 in total.
22061258
 
#59

Tractus: TRA0038440
BOC Sciences BB (Depleted): 203450-07-1
ChEMBL12: CHEMBL70300
ChEMBL19: CHEMBL70300
HMDB Drug: HMDB13870...12 total

ref: mol2, SDF, SMILES, flexibase
-0.57,0.39,-16.08,2,7,0, 274.232, 1

Similar to: 22061261, 34620376, 34964064, 34964065, ... 10 in total.
28361970
 
#60

ChEMBL12: CHEMBL541454, CHEMBL182442, CHEMBL560448
ChEMBL19: CHEMBL541454, CHEMBL182442
HMDB Drug: HMDB13871
HMDB Drug Metabolites: HMDB13871
HMDB Endogenous: HMDB13871...13 total

ref: mol2, SDF, SMILES, flexibase
-0.16,-0.43,-15.89,2,7,0, 274.232, 1
mid: mol2, SDF, SMILES, flexibase
-0.16,0.38,-40.19,1,7,-1, 273.224, 1

Similar to: 26375974, 26375976,
28361975
 
#61

ChEMBL12: CHEMBL541454, CHEMBL182442, CHEMBL560448
ChEMBL19: CHEMBL560448, CHEMBL182442
HMDB Drug: HMDB13871
HMDB Drug Metabolites: HMDB13871
HMDB Endogenous: HMDB13871...13 total

ref: mol2, SDF, SMILES, flexibase
-0.16,-0.25,-17.76,2,7,0, 274.232, 1
mid: mol2, SDF, SMILES, flexibase
-0.16,0.56,-43.18,1,7,-1, 273.224, 1

Similar to: 26375974, 26375976,
95617642
 
#62

HMDB Drug: HMDB13872
HMDB Drug Metabolites: HMDB13872
HMDB Endogenous: HMDB13872
Human Metabolome Database: HMDB13872
SureChEMBL: SCHEMBL10023263...6 total

ref: mol2, SDF, SMILES, flexibase
-1.83,0.28,-16.05,1,7,0, 274.232, 1
95617643
 
#63

HMDB Drug: HMDB13872
HMDB Drug Metabolites: HMDB13872
HMDB Endogenous: HMDB13872
Human Metabolome Database: HMDB13872
SureChEMBL: SCHEMBL10023263...6 total

ref: mol2, SDF, SMILES, flexibase
-1.83,0.44,-16.79,1,7,0, 274.232, 1
5923859
 
#64

ChemMol: 30105026
APIChem: AC-15965
Bosche Scientific: H3559
Element Store BB: b2star-61837-65-8
FineTech: FT-0604484...32 total

ref: mol2, SDF, SMILES, flexibase
1.23,1.83,-9.39,2,5,0, 234.255, 2

Similar to: 2512178,
2512178
 
#65

ChemMol: 30105026
APIChem: AC-15965
Bosche Scientific: H3559
Element Store BB: b2star-61837-65-8
Sigma Aldrich (Building Blocks): H146|ALDRICH...29 total

ref: mol2, SDF, SMILES, flexibase
1.23,1.74,-8.92,2,5,0, 234.255, 2

Similar to: 5923859,
6116532
 
#66

BOC Sciences BB (Depleted): 28129-90-0
HMDB Drug: HMDB60866, HMDB13895
HMDB Drug Metabolites: HMDB13895, HMDB60866
HMDB Endogenous: HMDB13895
Human Metabolome Database: HMDB13895...12 total

ref: mol2, SDF, SMILES, flexibase
0.13,-0.95,-11.08,4,6,0, 286.287, 2
mid: mol2, SDF, SMILES, flexibase
0.32,-3.47,-47.26,3,6,-1, 285.279, 2
6116533
 
#67

BOC Sciences BB (Depleted): 28129-90-0
HMDB Drug: HMDB60866, HMDB13895
HMDB Drug Metabolites: HMDB13895, HMDB60866
HMDB Endogenous: HMDB13895
Human Metabolome Database: HMDB13895...12 total

ref: mol2, SDF, SMILES, flexibase
0.13,-1.92,-10.21,4,6,0, 286.287, 2
mid: mol2, SDF, SMILES, flexibase
0.32,-4.45,-47.41,3,6,-1, 285.279, 2
31440253
 
#68

HMDB Drug: HMDB13895
HMDB Drug Metabolites: HMDB13895
HMDB Endogenous: HMDB13895
Human Metabolome Database: HMDB13895
Urine Metabolome: HMDB13895...5 total

ref: mol2, SDF, SMILES, flexibase
0.13,-1.83,-9.66,4,6,0, 286.287, 2
mid: mol2, SDF, SMILES, flexibase
0.32,-4.35,-46.82,3,6,-1, 285.279, 2
95617644
 
#69

HMDB Drug: HMDB13895
HMDB Drug Metabolites: HMDB13895
HMDB Endogenous: HMDB13895
Human Metabolome Database: HMDB13895
Urine Metabolome: HMDB13895...5 total

ref: mol2, SDF, SMILES, flexibase
0.13,-0.94,-10.29,4,6,0, 286.287, 2
mid: mol2, SDF, SMILES, flexibase
0.32,-3.46,-46.52,3,6,-1, 285.279, 2
119948
 
#70

Toronto Research Chemicals: H949300
ChEMBL19: CHEMBL1908020
ChemDB: 5817230
Collaborative Drug Discovery: 15643
HMDB Drug: HMDB13896...15 total

ref: mol2, SDF, SMILES, flexibase
1.67,-3.94,-8.88,3,5,0, 268.272, 2
5933760
 
#71

BindingDB.org: 1577
ChEMBL12: CHEMBL39343
ChEMBL12 10uM: CHEMBL39343
ChEMBL19: CHEMBL39343
HMDB Drug: HMDB13911...12 total

ref: mol2, SDF, SMILES, flexibase
0.27,3.46,-12,2,6,0, 282.303, 2
lo: mol2, SDF, SMILES, flexibase
0.27,3.77,-36.83,3,6,1, 283.311, 2

Similar to: 31910326, 34401276, 34419585, 39026528, 39047529, ... 8 in total.
95617645
 
#72

HMDB Drug: HMDB13913
HMDB Drug Metabolites: HMDB13913
HMDB Endogenous: HMDB13913
Human Metabolome Database: HMDB13913
SMPDB Small Molecule Pathway Database: HMDB13913...6 total

ref: mol2, SDF, SMILES, flexibase
1.31,3.71,-11.61,2,6,0, 282.303, 1
hi: mol2, SDF, SMILES, flexibase
1.31,4.47,-49.17,1,6,-1, 281.295, 1
hi: mol2, SDF, SMILES, flexibase
1.31,5,-22.64,2,6,0, 282.303, 1
lo: mol2, SDF, SMILES, flexibase
1.31,4.16,-38.08,3,6,1, 283.311, 1
39208822
 
#73

HMDB Drug: HMDB13921
HMDB Drug Metabolites: HMDB13921
HMDB Endogenous: HMDB13921
Human Metabolome Database: HMDB13921
SureChEMBL: SCHEMBL11608921...6 total

ref: mol2, SDF, SMILES, flexibase
2.65,4.11,-5.22,1,2,0, 279.792, 2
lo: mol2, SDF, SMILES, flexibase
2.65,6.28,-34.97,2,2,1, 280.8, 2
39208823
 
#74

HMDB Drug: HMDB13921
HMDB Drug Metabolites: HMDB13921
HMDB Endogenous: HMDB13921
Human Metabolome Database: HMDB13921
SureChEMBL: SCHEMBL11608921...6 total

ref: mol2, SDF, SMILES, flexibase
2.65,4.45,-4.87,1,2,0, 279.792, 2
lo: mol2, SDF, SMILES, flexibase
2.65,6.66,-34.71,2,2,1, 280.8, 2
95617646
 
#75

HMDB Drug: HMDB13922
HMDB Drug Metabolites: HMDB13922
HMDB Endogenous: HMDB13922
Human Metabolome Database: HMDB13922
Urine Metabolome: HMDB13922...5 total

ref: mol2, SDF, SMILES, flexibase
4.44,8.45,-3.59,0,1,0, 298.238, 2
mid: mol2, SDF, SMILES, flexibase
4.44,10.64,-38.73,1,1,1, 299.246, 2
65748339
 
#76

Toronto Research Chemicals: O864400, O864402
ChemDB: 7632045
HMDB Drug: HMDB13923
HMDB Drug Metabolites: HMDB13923
HMDB Endogenous: HMDB13923...13 total

ref: mol2, SDF, SMILES, flexibase
3.21,7.04,-8.8,0,2,0, 279.792, 2
lo: mol2, SDF, SMILES, flexibase
3.21,9.26,-51.49,1,2,1, 280.8, 2
65748340
 
#77

Toronto Research Chemicals: O864400, O864402
ChemDB: 7632045
HMDB Drug: HMDB13923
HMDB Drug Metabolites: HMDB13923
HMDB Endogenous: HMDB13923...13 total

ref: mol2, SDF, SMILES, flexibase
3.21,6.7,-7.37,0,2,0, 279.792, 2
lo: mol2, SDF, SMILES, flexibase
3.21,8.88,-48.24,1,2,1, 280.8, 2
65739349
 
#78

Princeton BioMolecular Research: OSSL_856975
Toronto Research Chemicals: C378375
HMDB Drug: HMDB13924
HMDB Drug Metabolites: HMDB13924
HMDB Endogenous: HMDB13924...7 total

ref: mol2, SDF, SMILES, flexibase
-0.11,9.51,-26.72,0,1,1, 262.785, 2
95617647
 
#79

HMDB Drug: HMDB13925
HMDB Drug Metabolites: HMDB13925
HMDB Endogenous: HMDB13925
Human Metabolome Database: HMDB13925
Urine Metabolome: HMDB13925...5 total

ref: mol2, SDF, SMILES, flexibase
2.69,5.24,-12.68,0,2,0, 279.792, 2
lo: mol2, SDF, SMILES, flexibase
2.69,7.45,-44.69,1,2,1, 280.8, 2
95617648
 
#80

HMDB Drug: HMDB13926
HMDB Drug Metabolites: HMDB13926
HMDB Endogenous: HMDB13926
Human Metabolome Database: HMDB13926
Urine Metabolome: HMDB13926...5 total

ref: mol2, SDF, SMILES, flexibase
3.66,9.45,-5.82,0,1,0, 261.777, 2
34141652
 
#81

ChemMol: 44034812, 30203725
Ark Pharm Building Blocks: AK133336
Chembo Pharma: KB-206584
Toronto Research Chemicals: O869990, O869992
Tractus: TRA0008386...22 total

ref: mol2, SDF, SMILES, flexibase
3.26,8.27,-9.95,0,4,0, 337.828, 4
mid: mol2, SDF, SMILES, flexibase
3.26,9.9,-46.21,1,4,1, 338.836, 4

Similar to: 22065576, 22065579,
22065576
 
#82

Ark Pharm Building Blocks: AK133336
Chembo Pharma: KB-206584
ChEMBL19: CHEMBL2042272
HMDB Drug: HMDB13929
HMDB Drug Metabolites: HMDB13929...15 total

ref: mol2, SDF, SMILES, flexibase
3.26,8.26,-10.23,0,4,0, 337.828, 4
mid: mol2, SDF, SMILES, flexibase
3.26,9.89,-46.14,1,4,1, 338.836, 4

Similar to: 22065579, 34141651, 34141652, 34560667, 34560668, ... 6 in total.
6032027
 
#83

HMDB Drug: HMDB13940
HMDB Drug Metabolites: HMDB13940
HMDB Endogenous: HMDB13940
Human Metabolome Database: HMDB13940
Urine Metabolome: HMDB13940...5 total

ref: mol2, SDF, SMILES, flexibase
0.71,0.14,-6.4,2,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.02,-2.3,-36.25,1,6,-1, 251.262, 1
6067251
 
#84

HMDB Drug: HMDB13940
HMDB Drug Metabolites: HMDB13940
HMDB Endogenous: HMDB13940
Human Metabolome Database: HMDB13940
Urine Metabolome: HMDB13940...5 total

ref: mol2, SDF, SMILES, flexibase
0.71,0.07,-6.58,2,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.02,-2.4,-38.47,1,6,-1, 251.262, 1
6032028
 
#85

HMDB Drug: HMDB13940
HMDB Drug Metabolites: HMDB13940
HMDB Endogenous: HMDB13940
Human Metabolome Database: HMDB13940
Urine Metabolome: HMDB13940...5 total

ref: mol2, SDF, SMILES, flexibase
0.71,0.08,-6.57,2,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.02,-2.39,-38.45,1,6,-1, 251.262, 1
6067252
 
#86

HMDB Drug: HMDB13940
HMDB Drug Metabolites: HMDB13940
HMDB Endogenous: HMDB13940
Human Metabolome Database: HMDB13940
Urine Metabolome: HMDB13940...5 total

ref: mol2, SDF, SMILES, flexibase
0.71,0.15,-6.41,2,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.02,-2.29,-36.22,1,6,-1, 251.262, 1
6032030
 
#87

HMDB Drug: HMDB13941
HMDB Drug Metabolites: HMDB13941
HMDB Endogenous: HMDB13941
Human Metabolome Database: HMDB13941
Urine Metabolome: HMDB13941...5 total

ref: mol2, SDF, SMILES, flexibase
1.30,1.48,-6.42,1,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.60,-0.98,-34.94,0,6,-1, 251.262, 1
6067254
 
#88

HMDB Drug: HMDB13941
HMDB Drug Metabolites: HMDB13941
HMDB Endogenous: HMDB13941
Human Metabolome Database: HMDB13941
Urine Metabolome: HMDB13941...5 total

ref: mol2, SDF, SMILES, flexibase
1.30,2.38,-7.23,1,6,0, 252.27, 1
mid: mol2, SDF, SMILES, flexibase
0.60,-0.14,-42.61,0,6,-1, 251.262, 1
2568171
 
#89

Sigma Aldrich (Building Blocks): H9149|SIGMA
Toronto Research Chemicals: H761500
AKOS BB (make-on-demand): AKOS015910889
Cayman Chemical (Depleted): 10010674
ChemDB: 6693412...26 total

ref: mol2, SDF, SMILES, flexibase
1.65,-2.99,-13.26,1,5,0, 324.771, 2

Similar to: 38213879, 38213880, 39241468, 39246790, 39247034, ... 8 in total.
95617653
 
#90

HMDB Drug: HMDB13968
HMDB Drug Metabolites: HMDB13968
HMDB Endogenous: HMDB13968
Human Metabolome Database: HMDB13968
Urine Metabolome: HMDB13968...5 total

ref: mol2, SDF, SMILES, flexibase
1.96,-0.33,-11.89,4,5,0, 252.295, 2
hi: mol2, SDF, SMILES, flexibase
1.96,0.26,-43.89,3,5,-1, 251.287, 2
95617654
 
#91

HMDB Drug: HMDB13968
HMDB Drug Metabolites: HMDB13968
HMDB Endogenous: HMDB13968
Human Metabolome Database: HMDB13968
Urine Metabolome: HMDB13968...5 total

ref: mol2, SDF, SMILES, flexibase
1.96,-0.42,-11.92,4,5,0, 252.295, 2
hi: mol2, SDF, SMILES, flexibase
1.96,0.26,-43.62,3,5,-1, 251.287, 2
29566459
 
#92

ChEMBL12: CHEMBL58196
ChEMBL19: CHEMBL58196
HMDB Drug: HMDB13970
HMDB Drug Metabolites: HMDB13970
HMDB Endogenous: HMDB13970...9 total

ref: mol2, SDF, SMILES, flexibase
2.54,3.03,-10.8,3,3,0, 220.297, 2

Similar to: 42839135, 42839137, 46905855, 46905856, 46905994, ... 6 in total.
29566455
 
#93

ChEMBL12: CHEMBL58196
ChEMBL19: CHEMBL58196
HMDB Drug: HMDB13970
HMDB Drug Metabolites: HMDB13970
HMDB Endogenous: HMDB13970...9 total

ref: mol2, SDF, SMILES, flexibase
2.54,3.03,-10.8,3,3,0, 220.297, 2

Similar to: 42839135, 42839137, 46905855, 46905856, 46905994, ... 6 in total.
13761818
 
#94

Toronto Research Chemicals: H946582, H946580
BindingDB.org: 50057538
ChEMBL12: CHEMBL745
ChEMBL12 10uM: CHEMBL745
ChEMBL19: CHEMBL745...17 total

ref: mol2, SDF, SMILES, flexibase
2.50,1.99,-14.13,3,6,0, 397.378, 5

Similar to: 38748505,
26005230
 
#95

BindingDB.org: 50099001
ChEMBL12: CHEMBL10042
ChEMBL19: CHEMBL10042
HMDB Drug: HMDB13997
HMDB Drug Metabolites: HMDB13997...10 total

ref: mol2, SDF, SMILES, flexibase
2.37,3,-16.05,1,5,0, 374.849, 4

Similar to: 34228889,
95617657
 
#96

HMDB Drug: HMDB14016
HMDB Drug Metabolites: HMDB14016
HMDB Endogenous: HMDB14016
Human Metabolome Database: HMDB14016
Urine Metabolome: HMDB14016...5 total

ref: mol2, SDF, SMILES, flexibase
1.58,2.13,-6.67,2,3,0, 253.729, 2
lo: mol2, SDF, SMILES, flexibase
1.58,3.19,-44.83,3,3,1, 254.737, 2
95617658
 
#97

HMDB Drug: HMDB14016
HMDB Drug Metabolites: HMDB14016
HMDB Endogenous: HMDB14016
Human Metabolome Database: HMDB14016
Urine Metabolome: HMDB14016...5 total

ref: mol2, SDF, SMILES, flexibase
1.58,2.26,-7.64,2,3,0, 253.729, 2
lo: mol2, SDF, SMILES, flexibase
1.58,3.38,-46.98,3,3,1, 254.737, 2
95617659
 
#98

HMDB Drug: HMDB14016
HMDB Drug Metabolites: HMDB14016
HMDB Endogenous: HMDB14016
Human Metabolome Database: HMDB14016
Urine Metabolome: HMDB14016...5 total

ref: mol2, SDF, SMILES, flexibase
1.58,2.3,-8.51,2,3,0, 253.729, 2
lo: mol2, SDF, SMILES, flexibase
1.58,3.36,-46.95,3,3,1, 254.737, 2
95617660
 
#99

HMDB Drug: HMDB14016
HMDB Drug Metabolites: HMDB14016
HMDB Endogenous: HMDB14016
Human Metabolome Database: HMDB14016
Urine Metabolome: HMDB14016...5 total

ref: mol2, SDF, SMILES, flexibase
1.58,2.08,-6.84,2,3,0, 253.729, 2
lo: mol2, SDF, SMILES, flexibase
1.58,3.21,-44.85,3,3,1, 254.737, 2
95617661
 
#100

HMDB Drug: HMDB14017
HMDB Drug Metabolites: HMDB14017
HMDB Endogenous: HMDB14017
Human Metabolome Database: HMDB14017
Urine Metabolome: HMDB14017...5 total

ref: mol2, SDF, SMILES, flexibase
1.58,2.9,-6.68,2,3,0, 253.729, 2
lo: mol2, SDF, SMILES, flexibase
1.58,4.05,-37.95,3,3,1, 254.737, 2

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 = 745 ) limit 0,100

Smiles were