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

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95099890
 
#1

Bovine Metabolome: BMDB01501
HMDB Endogenous: HMDB01501
Human Metabolome Database: HMDB01501
Urine Metabolome: HMDB01501
95099889
 
#2

Bovine Metabolome: BMDB01410
Food Database: FDB022605
Human Metabolome Database: HMDB01410
Urine Metabolome: HMDB01410
ref: mol2, SDF, SMILES, flexibase
-2.75,-3.55,-67.02,4,10,-1, 266.193, 2
95099888
 
#3

Sigma Aldrich (Building Blocks): B3650|SIGMA
Tetrahedron Building Blocks: TS31608
Biocyc via PubChem: BETAINE_ALDEHYDE
BMRB via PubChem: bmse000070
HMDB Endogenous: HMDB01252...8 total

ref: mol2, SDF, SMILES, flexibase
-4.36,3.37,-29.26,0,2,0, 101.149, 1
95099887
 
#4

Bovine Metabolome: BMDB01197
ChEBI: CHEBI:17877, CHEBI:58307
HMDB Endogenous: HMDB01197
Human Metabolome Database: HMDB01197
KEGG via PubChem: C01352...9 total

95099886
 
#5

Bovine Metabolome: BMDB01197
ChEBI: CHEBI:17877, CHEBI:58307
HMDB Endogenous: HMDB01197
Human Metabolome Database: HMDB01197
KEGG via PubChem: C01352...9 total

95099885
 
#6

Bovine Metabolome: BMDB01197
ChEBI: CHEBI:17877, CHEBI:58307
HMDB Endogenous: HMDB01197
Human Metabolome Database: HMDB01197
KEGG via PubChem: C01352...9 total

95099884
 
#7

Sigma Aldrich (Building Blocks): I9892|SIGMA
Tetrahedron Building Blocks: TS70255, TS75206
Biocyc via PubChem: INOSITOL-1-3-4-TRIPHOSPHATE
HMDB Endogenous: HMDB01143
Human Metabolome Database: HMDB01143...8 total

ref: mol2, SDF, SMILES, flexibase
-4.71,-8.24,-464.02,4,15,-5, 415.053, 6
95099883
 
#8

Biocyc via PubChem: DIHYDRONEOPTERIN-P3
Bovine Metabolome: BMDB00980
ChEBI: CHEBI:18372, CHEBI:58462
Food Database: FDB022349
HMDB Endogenous: HMDB00980...12 total

95099882
 
#9

Biocyc via PubChem: DIHYDRONEOPTERIN-P3
Bovine Metabolome: BMDB00980
ChEBI: CHEBI:18372, CHEBI:58462
Food Database: FDB022349
HMDB Endogenous: HMDB00980...12 total

95099881
 
#10

Bovine Metabolome: BMDB00934
HMDB Endogenous: HMDB00934
Human Metabolome Database: HMDB00934
Urine Metabolome: HMDB00934
95099880
 
#11

Human Metabolome Database: HMDB00875
53683477
 
#12

Toronto Research Chemicals: B386400
ChEMBL12: CHEMBL1231379
Food Database: FDB022366
Human Metabolome Database: HMDB01008
Protein Databank: BLA...6 total

95099879
 
#13

Bovine Metabolome: BMDB04249
Human Metabolome Database: HMDB04249
30730155
 
#14

Bovine Metabolome: BMDB06866
ChEBI: CHEBI:48522
Food Database: FDB024122
HMDB Endogenous: HMDB06866
Human Metabolome Database: HMDB06866...9 total

mid: mol2, SDF, SMILES, flexibase
-4.45,2.99,-117.48,4,12,-1, 495.411, 10
lo: mol2, SDF, SMILES, flexibase
-4.45,3.4,-148.76,5,12,0, 496.419, 10

Similar to: 30730159, 30730162, 31976723,
30730152
 
#15

Bovine Metabolome: BMDB06866
ChEBI: CHEBI:48522
Food Database: FDB024122
HMDB Endogenous: HMDB06866
Human Metabolome Database: HMDB06866...9 total

mid: mol2, SDF, SMILES, flexibase
-4.45,2.17,-119.2,4,12,-1, 495.411, 10
lo: mol2, SDF, SMILES, flexibase
-4.45,2.59,-153.35,5,12,0, 496.419, 10

Similar to: 30730159, 30730162, 31976723,
30730137
 
#16

Bovine Metabolome: BMDB06865
Food Database: FDB024121
HMDB Endogenous: HMDB06865
Human Metabolome Database: HMDB06865
KEGG via PubChem: C15974...8 total

mid: mol2, SDF, SMILES, flexibase
-4.04,3.34,-123.16,4,12,-1, 509.438, 11
lo: mol2, SDF, SMILES, flexibase
-4.04,3.76,-150.93,5,12,0, 510.446, 11

Similar to: 30730142, 30730147,
30730133
 
#17

Bovine Metabolome: BMDB06865
Food Database: FDB024121
HMDB Endogenous: HMDB06865
Human Metabolome Database: HMDB06865
KEGG via PubChem: C15974...8 total

mid: mol2, SDF, SMILES, flexibase
-4.04,3.96,-117.71,4,12,-1, 509.438, 11
lo: mol2, SDF, SMILES, flexibase
-4.04,4.38,-153.45,5,12,0, 510.446, 11

Similar to: 30730142, 30730147,
39476367
 
#18

Human Metabolome Database: HMDB06860
SureChEMBL: SCHEMBL15323001, SCHEMBL848843, SCHEMBL180216
ref: mol2, SDF, SMILES, flexibase
-1.17,-3.12,-15.56,2,4,0, 120.104, 4
95099878
 
#19

Human Metabolome Database: HMDB06837
ref: mol2, SDF, SMILES, flexibase
8.91,15.15,0.68,0,0,0, 410.73, 1
95099877
 
#20

Human Metabolome Database: HMDB06837
ref: mol2, SDF, SMILES, flexibase
8.91,15.32,0.58,0,0,0, 410.73, 1
95099876
 
#21

Human Metabolome Database: HMDB06837
ref: mol2, SDF, SMILES, flexibase
8.91,15.28,0.58,0,0,0, 410.73, 1
30725835
 
#22

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

8220068
 
#23

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

30725837
 
#24

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

16343236
 
#25

Human Metabolome Database: HMDB06821
31970523
 
#26

Human Metabolome Database: HMDB06821

Similar to: 36753028, 44221439, 49499435, 49768030, ... 5 in total.
16343239
 
#27

Human Metabolome Database: HMDB06821
30725843
 
#28

ChEBI: CHEBI:929
E. coli Metabolome Database: ECMDB20059
Food Database: FDB024101
HMDB Endogenous: HMDB06821
Human Metabolome Database: HMDB06821...11 total

ref: mol2, SDF, SMILES, flexibase
-4.67,-9.51,-231.49,9,19,-3, 510.162, 9
mid: mol2, SDF, SMILES, flexibase
-4.67,-8.72,-231.24,9,19,-3, 510.162, 9
mid: mol2, SDF, SMILES, flexibase
-4.67,-8.36,-366.88,8,19,-4, 509.154, 9
mid: mol2, SDF, SMILES, flexibase
-4.67,-9.51,-231.59,9,19,-3, 510.162, 9
30725819
 
#29

Bovine Metabolome: BMDB06820
Food Database: FDB024100
HMDB Endogenous: HMDB06820
HMDB Food: HMDB06820
Human Metabolome Database: HMDB06820...12 total

ref: mol2, SDF, SMILES, flexibase
9.53,23.72,-38.39,0,4,-1, 575.854, 18

Similar to: 62592036, 62592037, 62592038, 62592040, ... 4 in total.
95099875
 
#30

Human Metabolome Database: HMDB06758
ref: mol2, SDF, SMILES, flexibase
1.62,4.51,-16.15,2,5,0, 362.466, 2
95099874
 
#31

Human Metabolome Database: HMDB06758
ref: mol2, SDF, SMILES, flexibase
1.62,4.21,-15.49,2,5,0, 362.466, 2
95099873
 
#32

Human Metabolome Database: HMDB06758
ref: mol2, SDF, SMILES, flexibase
1.62,4.55,-13.47,2,5,0, 362.466, 2
95099872
 
#33

Human Metabolome Database: HMDB06758
ref: mol2, SDF, SMILES, flexibase
1.62,4.72,-13.03,2,5,0, 362.466, 2
95099871
 
#34

Human Metabolome Database: HMDB06756
ref: mol2, SDF, SMILES, flexibase
1.88,7.46,-15.59,1,4,0, 346.467, 2
95099870
 
#35

Human Metabolome Database: HMDB06756
ref: mol2, SDF, SMILES, flexibase
1.88,7.25,-14.67,1,4,0, 346.467, 2
95099869
 
#36

Human Metabolome Database: HMDB06756
ref: mol2, SDF, SMILES, flexibase
1.88,7.58,-14.5,1,4,0, 346.467, 2
95099868
 
#37

Human Metabolome Database: HMDB06756
ref: mol2, SDF, SMILES, flexibase
1.88,7.75,-13.98,1,4,0, 346.467, 2
95099867
 
#38

Human Metabolome Database: HMDB06751
ref: mol2, SDF, SMILES, flexibase
4.54,3.56,-9.34,4,5,0, 345.524, 17
95099866
 
#39

Human Metabolome Database: HMDB06750
ref: mol2, SDF, SMILES, flexibase
1.81,-5.28,-18.19,9,14,0, 651.791, 22
95099865
 
#40

Human Metabolome Database: HMDB06748
ref: mol2, SDF, SMILES, flexibase
0.31,-5,-64.65,10,18,-1, 779.898, 26
95099864
 
#41

Human Metabolome Database: HMDB06745
ref: mol2, SDF, SMILES, flexibase
-0.74,-6.73,-66.56,8,17,-1, 730.847, 24
30725622
 
#42

Bovine Metabolome: BMDB06744
ChEBI: CHEBI:1463
Food Database: FDB024054
HMDB Endogenous: HMDB06744
Human Metabolome Database: HMDB06744...10 total

mid: mol2, SDF, SMILES, flexibase
-5.07,1.94,-173.74,4,14,-2, 524.385, 12
lo: mol2, SDF, SMILES, flexibase
-5.07,2.36,-168.42,5,14,-1, 525.393, 12

Similar to: 30725625, 30725635,
30725630
 
#43

Bovine Metabolome: BMDB06744
ChEBI: CHEBI:1463
Food Database: FDB024054
HMDB Endogenous: HMDB06744
Human Metabolome Database: HMDB06744...8 total

mid: mol2, SDF, SMILES, flexibase
-5.07,2.28,-157.68,4,14,-2, 524.385, 12
lo: mol2, SDF, SMILES, flexibase
-5.07,2.71,-171.95,5,14,-1, 525.393, 12

Similar to: 30725635, 30725625,
95099863
 
#44

Human Metabolome Database: HMDB06738
ref: mol2, SDF, SMILES, flexibase
10.29,30.09,-3.98,0,2,0, 667.16, 24
95099862
 
#45

Bovine Metabolome: BMDB06728
Human Metabolome Database: HMDB06728
ref: mol2, SDF, SMILES, flexibase
10.47,33.82,-4.49,0,2,0, 735.279, 28
95099861
 
#46

Human Metabolome Database: HMDB06606
Sigma Aldrich (BB, Depleted): A1314|SIGMA
ref: mol2, SDF, SMILES, flexibase
-5.78,-20.84,-72.75,14,24,-1, 778.687, 17
95099860
 
#47

Human Metabolome Database: HMDB06606
Sigma Aldrich (BB, Depleted): A1314|SIGMA
ref: mol2, SDF, SMILES, flexibase
-5.78,-20.46,-72.91,14,24,-1, 778.687, 17
95099859
 
#48

Human Metabolome Database: HMDB06606
Sigma Aldrich (BB, Depleted): A1314|SIGMA
ref: mol2, SDF, SMILES, flexibase
-5.78,-19.9,-70.64,14,24,-1, 778.687, 17
95099858
 
#49

Human Metabolome Database: HMDB06606
Sigma Aldrich (BB, Depleted): A1314|SIGMA
ref: mol2, SDF, SMILES, flexibase
-5.78,-19.33,-73.03,14,24,-1, 778.687, 17
95099857
 
#50

Human Metabolome Database: HMDB06592
ref: mol2, SDF, SMILES, flexibase
-5.31,-19.65,-25.04,11,17,0, 545.491, 8
95099856
 
#51

Human Metabolome Database: HMDB06582
ref: mol2, SDF, SMILES, flexibase
-5.00,-17.02,-26.3,10,16,0, 529.492, 11
95099855
 
#52

Human Metabolome Database: HMDB06582
ref: mol2, SDF, SMILES, flexibase
-5.00,-16.67,-26.44,10,16,0, 529.492, 11
95099854
 
#53

Human Metabolome Database: HMDB06582
ref: mol2, SDF, SMILES, flexibase
-5.00,-14.25,-21.44,10,16,0, 529.492, 11
95099853
 
#54

Human Metabolome Database: HMDB06582
ref: mol2, SDF, SMILES, flexibase
-5.00,-15.53,-27.15,10,16,0, 529.492, 11
17654190
 
#55

Cayman Chemical: 10007947
Sigma Aldrich (Building Blocks): 06738|SIGMA, S199|SIGMA
Toronto Research Chemicals: S681700
Biocyc via PubChem: CPD-481
Bovine Metabolome: BMDB06482...23 total

25720437
 
#56

Chembo Pharma: KB-49683
Sigma Aldrich (Building Blocks): H4024|SIGMA, H3899|SIGMA
Tetrahedron Building Blocks: TS12381
BindingDB.org: 86197
Bovine Metabolome: BMDB06462...11 total

hi: mol2, SDF, SMILES, flexibase
-4.75,-2.12,-102.33,2,5,-2, 165.17, 4
12953438
 
#57

Sigma Aldrich (Building Blocks): H4024|SIGMA, H3899|SIGMA
Tetrahedron Building Blocks: TS12380
BindingDB.org: 86201
BOC Sciences BB (Depleted): 2686-70-6
Bovine Metabolome: BMDB06462...14 total

hi: mol2, SDF, SMILES, flexibase
-4.75,-2.18,-104.91,2,5,-2, 165.17, 4
32790530
 
#58

ChEBI: CHEBI:73072
Food Database: FDB023921
Human Metabolome Database: HMDB06461
SureChEMBL: SCHEMBL3006524
ref: mol2, SDF, SMILES, flexibase
2.72,19.56,-52.8,0,5,0, 423.638, 20
32790517
 
#59

Bovine Metabolome: BMDB06351
Human Metabolome Database: HMDB06351
ref: mol2, SDF, SMILES, flexibase
3.88,19.89,-47.01,0,4,0, 411.671, 21
32790513
 
#60

Bovine Metabolome: BMDB06351
Human Metabolome Database: HMDB06351
ref: mol2, SDF, SMILES, flexibase
3.88,19.96,-47.2,0,4,0, 411.671, 21
85544523
 
#61

Bovine Metabolome: BMDB06336
HMDB Endogenous: HMDB06336
Human Metabolome Database: HMDB06336
Individual Suppliers: UNNAMED00000163
Urine Metabolome: HMDB06336...5 total

95099852
 
#62

Human Metabolome Database: HMDB06281
ref: mol2, SDF, SMILES, flexibase
5.44,6.61,-4.86,3,3,0, 418.662, 6
95099851
 
#63

Human Metabolome Database: HMDB06281
ref: mol2, SDF, SMILES, flexibase
5.44,6.6,-4.89,3,3,0, 418.662, 6
95099850
 
#64

Human Metabolome Database: HMDB06263
ref: mol2, SDF, SMILES, flexibase
5.16,6.78,-7.94,3,4,0, 434.661, 6
95099849
 
#65

Human Metabolome Database: HMDB06263
ref: mol2, SDF, SMILES, flexibase
5.16,6.77,-7.92,3,4,0, 434.661, 6
95099848
 
#66

Human Metabolome Database: HMDB06263
ref: mol2, SDF, SMILES, flexibase
5.16,6.34,-7.93,3,4,0, 434.661, 6
95099847
 
#67

Human Metabolome Database: HMDB06263
ref: mol2, SDF, SMILES, flexibase
5.16,6.33,-8.12,3,4,0, 434.661, 6
95099846
 
#68

Human Metabolome Database: HMDB06230
ref: mol2, SDF, SMILES, flexibase
-5.57,-11.88,-436.94,7,24,-5, 654.99, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-6.07,-1497.02,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-6.07,-1479.55,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-6.07,-1440.69,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-6.07,-1476.91,2,24,-10, 649.95, 12
lo: mol2, SDF, SMILES, flexibase
-5.57,-10.67,-576.21,6,24,-6, 653.982, 12
95099845
 
#69

Human Metabolome Database: HMDB06230
ref: mol2, SDF, SMILES, flexibase
-5.57,-11.71,-436.98,7,24,-5, 654.99, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.88,-1498.07,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.88,-1482.57,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.88,-1441.43,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.88,-1478.81,2,24,-10, 649.95, 12
lo: mol2, SDF, SMILES, flexibase
-5.57,-10.47,-577.98,6,24,-6, 653.982, 12
95099844
 
#70

Human Metabolome Database: HMDB06230
ref: mol2, SDF, SMILES, flexibase
-5.57,-11.6,-435.59,7,24,-5, 654.99, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.9,-1451.51,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.9,-1405.73,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.9,-1417.66,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.9,-1414.78,2,24,-10, 649.95, 12
lo: mol2, SDF, SMILES, flexibase
-5.57,-10.49,-565.88,6,24,-6, 653.982, 12
95099843
 
#71

Human Metabolome Database: HMDB06230
ref: mol2, SDF, SMILES, flexibase
-5.57,-10.93,-441.27,7,24,-5, 654.99, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.19,-1453.8,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.19,-1406.1,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.19,-1417.9,2,24,-10, 649.95, 12
mid: mol2, SDF, SMILES, flexibase
-5.57,-5.19,-1416.75,2,24,-10, 649.95, 12
lo: mol2, SDF, SMILES, flexibase
-5.57,-9.79,-565.73,6,24,-6, 653.982, 12
95099842
 
#72

Human Metabolome Database: HMDB06203
ref: mol2, SDF, SMILES, flexibase
1.60,5.42,-53.4,3,8,-1, 465.563, 3
95099841
 
#73

Human Metabolome Database: HMDB06203
ref: mol2, SDF, SMILES, flexibase
1.60,5.5,-54.42,3,8,-1, 465.563, 3
95099840
 
#74

Human Metabolome Database: HMDB06203
ref: mol2, SDF, SMILES, flexibase
1.60,5.42,-52.9,3,8,-1, 465.563, 3
95099839
 
#75

Human Metabolome Database: HMDB06203
ref: mol2, SDF, SMILES, flexibase
1.60,5.48,-53.26,3,8,-1, 465.563, 3
19691770
 
#76

Apexmol Building Blocks: AM803683
Ark Pharm Building Blocks: AK109913
BePharm Building Blocks: B179669
Chembo Pharma: KB-32775
Combi-Blocks: AN-1452...15 total

ref: mol2, SDF, SMILES, flexibase
1.13,1.33,-46.2,1,5,-1, 154.101, 1
mid: mol2, SDF, SMILES, flexibase
1.13,1.09,-36.85,1,5,-1, 154.101, 1
mid: mol2, SDF, SMILES, flexibase
1.13,0.31,-17.5,2,5,0, 155.109, 1

Similar to: 19851552,
15721425
 
#77

Active BioPharma: 968
Sigma Aldrich (Building Blocks): E2643|SIGMA
Tetrahedron Building Blocks: TS72631
Alfa-Aesar (Depleted): J66199
Bovine Metabolome: BMDB06117...14 total

ref: mol2, SDF, SMILES, flexibase
-4.96,3.59,-114.65,10,14,1, 497.577, 12
hi: mol2, SDF, SMILES, flexibase
-4.96,3.26,-86.63,9,14,0, 496.569, 12
hi: mol2, SDF, SMILES, flexibase
-5.01,3.26,-86.8,9,14,0, 496.569, 11

Similar to: 26388842, 26388846, 26388850, 26388854, 31490303, ... 32 in total.
17025158
 
#78

BOC Sciences BB (Depleted): 1688-85-3
Bovine Metabolome: BMDB06037
ChEBI: CHEBI:74064
ChemDB: 5190639
Food Database: FDB023813...9 total

ref: mol2, SDF, SMILES, flexibase
-1.22,1.04,-47.63,5,7,1, 182.163, 0
mid: mol2, SDF, SMILES, flexibase
-0.30,-1.84,-108.92,2,7,-2, 179.139, 0
40164487
 
#79

Enolase via KEGG (EFI): C04437_1
Biocyc via PubChem: 1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE
BOC Sciences BB (Depleted): 2888-19-9
Bovine Metabolome: BMDB06032
ChEBI: CHEBI:16805...14 total

mid: mol2, SDF, SMILES, flexibase
-2.16,-0.59,-214.02,2,11,-3, 335.185, 6
mid: mol2, SDF, SMILES, flexibase
-2.16,-1.42,-79.99,4,11,-1, 337.201, 6
12496701
 
#80

Enolase via KEGG (EFI): C04437_2
BOC Sciences BB (Depleted): 2888-19-9
Bovine Metabolome: BMDB06032
ChEBI: CHEBI:57903, CHEBI:16805
Food Database: FDB023810...10 total

mid: mol2, SDF, SMILES, flexibase
-2.16,-1.21,-164.21,3,11,-2, 336.193, 6
mid: mol2, SDF, SMILES, flexibase
-2.16,-0.78,-216.87,2,11,-3, 335.185, 6
mid: mol2, SDF, SMILES, flexibase
-2.16,-2.55,-80.66,4,11,-1, 337.201, 6

Similar to: 71756119, 71756120, 71756121, 71756122, 71756123, ... 9 in total.
95099838
 
#81

Human Metabolome Database: HMDB06013
ref: mol2, SDF, SMILES, flexibase
4.54,5.44,-2.86,2,2,0, 320.517, 0
95099837
 
#82

Human Metabolome Database: HMDB06013
ref: mol2, SDF, SMILES, flexibase
4.54,5.36,-3.21,2,2,0, 320.517, 0
33952092
 
#83

Human Metabolome Database: HMDB06013
ref: mol2, SDF, SMILES, flexibase
4.54,5.77,-2.52,2,2,0, 320.517, 0
33952090
 
#84

Human Metabolome Database: HMDB06013
ref: mol2, SDF, SMILES, flexibase
4.54,5.55,-2.67,2,2,0, 320.517, 0
34043072
 
#85

Human Metabolome Database: HMDB06001
ref: mol2, SDF, SMILES, flexibase
3.38,5.25,-7.69,3,4,0, 342.483, 0
mid: mol2, SDF, SMILES, flexibase
3.38,5.28,-9.19,3,4,0, 342.483, 0

Similar to: 12496651, 12496655, 12496660, 12496665, ... 4 in total.
95099836
 
#86

Human Metabolome Database: HMDB06001
ref: mol2, SDF, SMILES, flexibase
3.38,4.4,-6.65,3,4,0, 342.483, 0
mid: mol2, SDF, SMILES, flexibase
3.38,4.41,-7.86,3,4,0, 342.483, 0
34043071
 
#87

Human Metabolome Database: HMDB06001
ref: mol2, SDF, SMILES, flexibase
3.38,5.23,-7.93,3,4,0, 342.483, 0
mid: mol2, SDF, SMILES, flexibase
3.38,5.23,-9.44,3,4,0, 342.483, 0

Similar to: 12496651, 12496655, 12496660, 12496665, ... 4 in total.
95099835
 
#88

Human Metabolome Database: HMDB06001
ref: mol2, SDF, SMILES, flexibase
3.38,5.11,-8.11,3,4,0, 342.483, 0
mid: mol2, SDF, SMILES, flexibase
3.38,5.14,-9.77,3,4,0, 342.483, 0
1687017
 
#89

Molport: MolPort-001-769-093
TCM Database @ Taiwan: 31971, tcm03_000315
Acros Organics: 10295
Alfa-Aesar: L02901
BroadPharm: BP-12926...62 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.02,-27.34,1,1,1, 100.166, 2
mid: mol2, SDF, SMILES, flexibase
2.25,2.45,-1.96,0,1,0, 99.158, 2
95099834
 
#90

Human Metabolome Database: HMDB05821
ref: mol2, SDF, SMILES, flexibase
-0.50,-5.65,-52.78,8,11,-1, 543.63, 4
95099833
 
#91

Human Metabolome Database: HMDB05821
ref: mol2, SDF, SMILES, flexibase
-0.50,-5.83,-55.6,8,11,-1, 543.63, 4
95099832
 
#92

Human Metabolome Database: HMDB05821
ref: mol2, SDF, SMILES, flexibase
-0.50,-5.72,-53.12,8,11,-1, 543.63, 4
95099831
 
#93

Human Metabolome Database: HMDB05821
ref: mol2, SDF, SMILES, flexibase
-0.50,-5.56,-54.68,8,11,-1, 543.63, 4
95099830
 
#94

Human Metabolome Database: HMDB05780
ref: mol2, SDF, SMILES, flexibase
9.45,27.53,-64.62,3,8,0, 750.055, 39
hi: mol2, SDF, SMILES, flexibase
9.45,27.07,-54.66,2,8,-1, 749.047, 39
1575519
 
#95

Ark Pharm Building Blocks: AK141895
Bovine Metabolome: BMDB05769
Food Database: FDB023759
HMDB Endogenous: HMDB05769
Human Metabolome Database: HMDB05769...6 total

12496582
 
#96

Ark Pharm Building Blocks: AK141895
Bovine Metabolome: BMDB05767
Food Database: FDB023757
HMDB Endogenous: HMDB05767
Human Metabolome Database: HMDB05767...6 total

ref: mol2, SDF, SMILES, flexibase
-4.18,2.53,-78.44,4,7,0, 254.29, 7
mid: mol2, SDF, SMILES, flexibase
-4.18,3.04,-107.96,5,7,1, 255.298, 7

Similar to: 14440679, 3650383,
4096261
 
#97

Molport: MolPort-006-124-300
American Custom Chemicals Corp.: PEP0003479
Bachem: H-4915
BioSynth: W-107333
Bosche Scientific: P6419...60 total

ref: mol2, SDF, SMILES, flexibase
-2.03,0.18,-23.59,5,10,0, 362.39, 6
mid: mol2, SDF, SMILES, flexibase
-2.03,0.01,-48.98,6,10,1, 363.398, 6
mid: mol2, SDF, SMILES, flexibase
-1.91,-8.71,-54.13,6,10,1, 363.398, 6
mid: mol2, SDF, SMILES, flexibase
-1.91,-10.03,-22.33,5,10,0, 362.39, 6
mid: mol2, SDF, SMILES, flexibase
-1.91,-9.27,-22.9,5,10,0, 362.39, 6
mid: mol2, SDF, SMILES, flexibase
-1.91,-8.91,-58.35,6,10,1, 363.398, 6
mid: mol2, SDF, SMILES, flexibase
-2.03,-0.51,-25.71,5,10,0, 362.39, 6
mid: mol2, SDF, SMILES, flexibase
-2.03,0.02,-48.79,6,10,1, 363.398, 6

Similar to: 4654627, 5762965, 5762966, 5762968, 5762970, ... 18 in total.
85552669
 
#98

Bovine Metabolome: BMDB05455
ChEBI: CHEBI:77683
HMDB Endogenous: HMDB05455
HMDB Food: HMDB05455
Human Metabolome Database: HMDB05455...6 total

ref: mol2, SDF, SMILES, flexibase
10.73,42.41,-10.52,0,6,0, 883.437, 52
85552574
 
#99

Bovine Metabolome: BMDB05423
HMDB Endogenous: HMDB05423
HMDB Food: HMDB05423
Human Metabolome Database: HMDB05423
Yeast Metabolome: YMDB01306...5 total

ref: mol2, SDF, SMILES, flexibase
10.74,41.55,-12.28,0,6,0, 859.415, 52
85552557
 
#100

Bovine Metabolome: BMDB05403
ChEBI: CHEBI:77686
HMDB Endogenous: HMDB05403
HMDB Food: HMDB05403
Human Metabolome Database: HMDB05403...7 total

ref: mol2, SDF, SMILES, flexibase
10.80,43.02,-10.08,0,6,0, 887.469, 54

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 = 224 ) limit 0,100

Smiles were