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44307373
 
#1

ChEMBL12: CHEMBL448440
ChEMBL19: CHEMBL448440
Collaborative Drug Discovery: 1013589
Lipidomics: LMFA00000001
PubChem: 10930192...5 total

ref: mol2, SDF, SMILES, flexibase
9.75,28.14,-17.85,0,5,0, 626.963, 30
44307378
 
#2

ChEMBL12: CHEMBL448440
ChEMBL19: CHEMBL448440
Collaborative Drug Discovery: 1013589
Lipidomics: LMFA00000001
PubChem: 10930192...5 total

ref: mol2, SDF, SMILES, flexibase
9.75,28.14,-17.92,0,5,0, 626.963, 30
44307382
 
#3

ChEMBL12: CHEMBL448440
ChEMBL19: CHEMBL448440
Collaborative Drug Discovery: 1013589
Lipidomics: LMFA00000001
PubChem: 10930192...5 total

ref: mol2, SDF, SMILES, flexibase
9.75,28.08,-18.55,0,5,0, 626.963, 30
44307386
 
#4

ChEMBL12: CHEMBL448440
ChEMBL19: CHEMBL448440
Collaborative Drug Discovery: 1013589
Lipidomics: LMFA00000001
PubChem: 10930192...5 total

ref: mol2, SDF, SMILES, flexibase
9.75,28.08,-18.61,0,5,0, 626.963, 30
8237849
 
#5

ChEBI: CHEBI:32350
ChEMBL19: CHEMBL2359195, CHEMBL1888403
ChemDB: 5118374
Collaborative Drug Discovery: 1013595
KEGG via PubChem: D01443...19 total

ref: mol2, SDF, SMILES, flexibase
3.57,4.69,-12.28,2,3,0, 187.283, 8
hi: mol2, SDF, SMILES, flexibase
3.57,0.11,-52.86,1,3,-1, 186.275, 8

Similar to: 15956911,
2026960
 
#6

ChemMol: 44031890
eMolecules: 530115
TCM Database @ Taiwan: tcm03_006450
Acros Organics: 12947
ACT Chemical BB: ACT05316...84 total

ref: mol2, SDF, SMILES, flexibase
2.76,-0.01,-1.58,1,1,0, 128.215, 5

Similar to: 4529143, 32227315, 32227317, 34219824, 34351612, ... 37 in total.
8436862
 
#7

ChEBI: CHEBI:38246, CHEBI:29479
ChemDB: 6693351
KEGG via PubChem: C11849
KEGG-C via PubChem: C11849
Lipidomics: LMFA01050427...8 total

ref: mol2, SDF, SMILES, flexibase
5.98,10.42,-4.98,1,3,0, 286.456, 15

Similar to: 14492620, 38220525,
8436864
 
#8

ChEBI: CHEBI:38245, CHEBI:29479
ChemDB: 6693351
KEGG via PubChem: C11849
KEGG-C via PubChem: C11849
Lipidomics: LMFA01050427...8 total

ref: mol2, SDF, SMILES, flexibase
5.98,10.42,-4.99,1,3,0, 286.456, 15

Similar to: 14492620, 38220525,
1530071
 
#9

Biocyc via PubChem: METHYL-EPOXYTRIDECADIENOATE
ChEBI: CHEBI:15581
Collaborative Drug Discovery: 1015204
KEGG via PubChem: C04867
KEGG-C via PubChem: C04867...11 total

ref: mol2, SDF, SMILES, flexibase
4.77,9.61,-7.55,0,3,0, 280.408, 9

Similar to: 15657748, 60255954, 60255956,
13379758
 
#10

Lipidomics: LMFA01090123
PubChem: 21762913
ref: mol2, SDF, SMILES, flexibase
6.18,14.82,-14.15,0,2,0, 363.295, 9

Similar to: 38495810,
32298862
 
#11

AK Scientific: V5131
AKOS: AKOS015853613
Angene Building Blocks: AGN-PC-0O8VD2
Anward: ANW-27230, ANW-42212
Apexmol Building Blocks: AM805822...25 total

ref: mol2, SDF, SMILES, flexibase
1.74,4.74,-3.26,0,2,0, 226.013, 3

Similar to: 38285044,
85856313
 
#12

Lipidomics: LMFA01090144
PubChem: 56935839
ref: mol2, SDF, SMILES, flexibase
2.27,4.96,-2.83,0,2,0, 292.898, 3
85856316
 
#13

Lipidomics: LMFA01090144
PubChem: 56935839
ref: mol2, SDF, SMILES, flexibase
2.27,4.96,-2.83,0,2,0, 292.898, 3
85856323
 
#14

Lipidomics: LMFA01090145
ref: mol2, SDF, SMILES, flexibase
0.77,0.12,-5.28,2,2,0, 263.86, 1
85856331
 
#15

Lipidomics: LMFA01090145
ref: mol2, SDF, SMILES, flexibase
0.77,0.12,-5.28,2,2,0, 263.86, 1
85903761
 
#16

Lipidomics: LMFA01090147
ref: mol2, SDF, SMILES, flexibase
0.64,-0.01,-5.46,2,2,0, 219.409, 1
85903763
 
#17

Lipidomics: LMFA01090147
ref: mol2, SDF, SMILES, flexibase
0.64,-0.01,-5.46,2,2,0, 219.409, 1
4467398
 
#18

Alfa-Aesar: A19060
American Custom Chemicals Corp.: HBL0000111
Anward: ANW-41678
Ark Pharm Building Blocks: AK164476
IBScreen Bioactives: Bio-0270...30 total

ref: mol2, SDF, SMILES, flexibase
2.56,2.24,-6.83,0,1,0, 164.248, 3

Similar to: 25929468, 32225317, 33839999, 33845547, 33845968, ... 11 in total.
4654657
 
#19

TCM Database @ Taiwan: 42540
Ark Pharm Building Blocks: AK-47157
Bide Pharmatech BB: BD139485
BOC Sciences BB: 183948-77-8, 1211-29-6
Cayman Chemical: 9000059...46 total

ref: mol2, SDF, SMILES, flexibase
2.12,3.26,-7.02,0,3,0, 224.3, 6

Similar to: 4975327, 4975331, 4975334, 32204889, 32204892, ... 34 in total.
4975334
 
#20

Labotest: LT00452239
Labotest Building Blocks: LT00452239
Sigma Aldrich (Building Blocks): 678406|ALDRICH
TCI: M1068
TimTec Building Blocks: SBB057699...25 total

ref: mol2, SDF, SMILES, flexibase
2.12,3.19,-7.06,0,3,0, 224.3, 6

Similar to: 5447652, 5447659, 25721341, 32204889, 32204892, ... 37 in total.
14724150
 
#21

Lipidomics: LMFA03000015
PubChem: 56623539, 13657056
SureChEMBL: SCHEMBL2564224, SCHEMBL2564228
ref: mol2, SDF, SMILES, flexibase
6.81,15.14,-7.21,0,2,0, 430.37, 11
14724148
 
#22

Lipidomics: LMFA03000015
PubChem: 13657056
SureChEMBL: SCHEMBL2564224
ref: mol2, SDF, SMILES, flexibase
6.81,15.1,-5.63,0,2,0, 430.37, 11
14724154
 
#23

Lipidomics: LMFA03000015
PubChem: 13657056
SureChEMBL: SCHEMBL2564224
ref: mol2, SDF, SMILES, flexibase
6.81,15.15,-5.85,0,2,0, 430.37, 11
14724152
 
#24

Lipidomics: LMFA03000015
PubChem: 13657056
SureChEMBL: SCHEMBL2564224
ref: mol2, SDF, SMILES, flexibase
6.81,15.08,-7.04,0,2,0, 430.37, 11
5820788
 
#25

Aldrich CPR: PH004296|ALDRICH
BOC Sciences BB: 21562-57-2
Cayman Chemical: 13020
Tetrahedron Building Blocks: TS64249
ChEMBL DrugStore: CHEMBL2105378...15 total

ref: mol2, SDF, SMILES, flexibase
3.48,-4.64,-8.2,3,4,0, 340.504, 13

Similar to: 22001637, 27639568, 27639571, 34589044, 39258679, ... 21 in total.
3776608
 
#26

Cayman Chemical: 16110
Lipidomics: LMFA03010071
PubChem: 23315080, 5771740
ref: mol2, SDF, SMILES, flexibase
3.85,-1.66,-6.97,2,4,0, 336.472, 6
27641029
 
#27

Aldrich CPR: PH004471|ALDRICH
Cayman Chemical: 16120
Tetrahedron Building Blocks: TS64053
Collaborative Drug Discovery: 1015567
Lipidomics: LMFA03010072...8 total

ref: mol2, SDF, SMILES, flexibase
3.86,6.17,-8.48,2,4,0, 336.472, 4

Similar to: 34370096, 34370097, 5821032, 26028466, 26029249, ... 5 in total.
3780860
 
#28

Cayman Chemical: 16014
Tetrahedron Building Blocks: TS66140
Collaborative Drug Discovery: 1015568
Lipidomics: LMFA03010073
PubChem: 5283074...6 total

ref: mol2, SDF, SMILES, flexibase
3.79,-4.67,-6.43,3,4,0, 354.531, 13

Similar to: 31501954, 31501957, 32211424, 32211428, 32211432, ... 7 in total.
33820482
 
#29

Cayman Chemical: 16032
Collaborative Drug Discovery: 1015569
Lipidomics: LMFA03010074
PubChem: 5283075
SureChEMBL: SCHEMBL14533602...6 total

ref: mol2, SDF, SMILES, flexibase
2.72,4.89,-15.55,3,5,0, 381.557, 12

Similar to: 43772183, 43772185, 43772186,
33820483
 
#30

Cayman Chemical: 10007222, 16013
Sigma Aldrich (Building Blocks): P6738|SIGMA
ChEBI: CHEBI:53081
Collaborative Drug Discovery: 1015672, 1015570
Lipidomics: LMFA03010207...11 total

ref: mol2, SDF, SMILES, flexibase
2.28,0.35,-18.74,5,6,0, 397.556, 14

Similar to: 27640799, 27640805, 27640810, 27640816, 27641273, ... 9 in total.
3802859
 
#31

Cayman Chemical: 16030
Tetrahedron Building Blocks: TS69138
ChEMBL12: CHEMBL184823
ChEMBL19: CHEMBL184823
Collaborative Drug Discovery: 1015571...8 total

ref: mol2, SDF, SMILES, flexibase
4.10,-2.94,-9.27,3,5,0, 396.568, 14

Similar to: 33747203, 33747204, 33747205, 33747206, 34341774, ... 7 in total.
13339048
 
#32

Cayman Chemical: 14011
Collaborative Drug Discovery: 1015582
Lipidomics: LMFA03010095
PubChem: 59941501, 5283087
ref: mol2, SDF, SMILES, flexibase
3.18,7.43,-11.6,2,5,0, 366.498, 13

Similar to: 27870463, 27871482, 27871487, 31880925, 31880929, ... 27 in total.
13912309
 
#33

Cayman Chemical: 16012
BOC Sciences BB (Depleted): 13261-27-3
Collaborative Drug Discovery: 1015595
Lipidomics: LMFA03010113
PubChem: 5283100...5 total

ref: mol2, SDF, SMILES, flexibase
3.18,2.03,-7.24,4,4,0, 340.504, 12

Similar to: 34043845, 34228337, 34338160, 34338162, 38463540, ... 6 in total.
13132550
 
#34

Cayman Chemical: 16011
Element Store BB: b2star-33854-16-9
Tetrahedron Building Blocks: TS66759
AKOS BB (make-on-demand): AKOS015967281
BindingDB.org: 48631...20 total

ref: mol2, SDF, SMILES, flexibase
3.36,5.7,-9.38,3,5,0, 368.514, 13

Similar to: 14819921, 14819923, 33805074, 34034790, 34617472, ... 19 in total.
27641478
 
#35

Aldrich CPR: PH006855|ALDRICH
American Custom Chemicals Corp.: API0010937
Boerchem Pharmatech BB: BC215210
Cayman Chemical: 16744
Tetrahedron Building Blocks: TS80440...20 total

ref: mol2, SDF, SMILES, flexibase
3.81,6.37,-12.82,3,5,0, 382.541, 13
3805072
 
#36

BOC Sciences BB: 155205-89-3
Cayman Chemical: 16821
Tetrahedron Building Blocks: TS67417
Collaborative Drug Discovery: 1015600
Lipidomics: LMFA03010123...8 total

ref: mol2, SDF, SMILES, flexibase
2.41,-6.92,-13.59,5,5,0, 387.52, 11

Similar to: 6096228,
3793068
 
#37

AK Scientific: Y7554
BOC Sciences BB: 130209-76-6
Cayman Chemical: 16824
Tetrahedron Building Blocks: TS81947
BindingDB.org: 85339...17 total

ref: mol2, SDF, SMILES, flexibase
3.97,-2.64,-10.75,3,5,0, 430.585, 13

Similar to: 38467837,
27639983
 
#38

Cayman Chemical: 14012, 10007212
Collaborative Drug Discovery: 1015620
Lipidomics: LMFA03010151
PubChem: 5283119
ref: mol2, SDF, SMILES, flexibase
2.10,2.64,-20.36,4,6,0, 395.54, 14
27639270
 
#39

Cayman Chemical: 12012
Collaborative Drug Discovery: 1015621
Lipidomics: LMFA03010152
PubChem: 5283120
ref: mol2, SDF, SMILES, flexibase
2.10,2.89,-21.76,4,6,0, 395.54, 14
34961875
 
#40

Cayman Chemical: 15020
Tetrahedron Building Blocks: TS64356
Collaborative Drug Discovery: 1015639
Lipidomics: LMFA03010173
PubChem: 57369559...6 total

ref: mol2, SDF, SMILES, flexibase
3.66,2.67,-6.91,4,4,0, 342.52, 13

Similar to: 38463540, 38463541, 43772084, 43772086, 43772087, ... 18 in total.
43771974
 
#41

Cayman Chemical: 10139
Collaborative Drug Discovery: 1015647
Lipidomics: LMFA03010181
PubChem: 24778485, 52193684
ref: mol2, SDF, SMILES, flexibase
2.08,1.32,-12.86,5,7,0, 428.566, 16

Similar to: 38450063, 38450064, 38451853,
64857601
 
#42

Cayman Chemical: 10139
Collaborative Drug Discovery: 1015647
Lipidomics: LMFA03010181
ref: mol2, SDF, SMILES, flexibase
2.08,1.32,-12.93,5,7,0, 428.566, 16

Similar to: 38450063, 38450064, 38451853,
64857696
 
#43

Cayman Chemical: 12015
Collaborative Drug Discovery: 1015650
Lipidomics: LMFA03010184
ref: mol2, SDF, SMILES, flexibase
1.90,3.49,-14.91,4,7,0, 426.55, 16
27639294
 
#44

Cayman Chemical: 12015
Collaborative Drug Discovery: 1015650
Lipidomics: LMFA03010184
PubChem: 24778487, 35021129
ref: mol2, SDF, SMILES, flexibase
1.90,3.45,-20.27,4,7,0, 426.55, 16
43771978
 
#45

Cayman Chemical: 10140
Collaborative Drug Discovery: 1015652
Lipidomics: LMFA03010186
PubChem: 24778489, 52193686
ref: mol2, SDF, SMILES, flexibase
1.90,3.32,-14.84,4,7,0, 426.55, 16

Similar to: 34391315, 38468755, 38468756,
27638809
 
#46

Cayman Chemical: 10140
Collaborative Drug Discovery: 1015652
Lipidomics: LMFA03010186
PubChem: 24778489, 35020653
ref: mol2, SDF, SMILES, flexibase
1.90,3.2,-18.45,4,7,0, 426.55, 16

Similar to: 34391315, 38468755, 38468756,
27638972
 
#47

Cayman Chemical: 10192
Collaborative Drug Discovery: 1015657
Lipidomics: LMFA03010191
PubChem: 24778493
ref: mol2, SDF, SMILES, flexibase
1.45,2.04,-21.32,5,7,0, 425.566, 15
27639003
 
#48

Cayman Chemical: 10193
Collaborative Drug Discovery: 1015658
Lipidomics: LMFA03010192
PubChem: 24778494
ref: mol2, SDF, SMILES, flexibase
1.45,1.8,-19.95,5,7,0, 425.566, 15
43771993
 
#49

Cayman Chemical: 10194
Collaborative Drug Discovery: 1015659
Lipidomics: LMFA03010193
PubChem: 24778495, 57347687
ref: mol2, SDF, SMILES, flexibase
1.64,-0.08,-12.77,6,7,0, 427.582, 15
26028988
 
#50

Tetrahedron Building Blocks: TS78291
ChEMBL12: CHEMBL12100
ChEMBL19: CHEMBL12100
Collaborative Drug Discovery: 1015662
Lipidomics: LMFA03010196...7 total

ref: mol2, SDF, SMILES, flexibase
3.86,7.32,-9.26,2,4,0, 336.472, 6

Similar to: 27641035, 27641041, 27641046, 40465041, 40465042, ... 8 in total.
83329131
 
#51

American Custom Chemicals Corp.: LIP0001272
Collaborative Drug Discovery: 1015664
Lipidomics: LMFA03010198
PubChem: 11067624
ref: mol2, SDF, SMILES, flexibase
3.67,9.12,-8.9,1,4,0, 334.456, 4
34610155
 
#52

Collaborative Drug Discovery: 1015665
Lipidomics: LMFA03010199
PubChem: 15612696
ref: mol2, SDF, SMILES, flexibase
2.89,8.83,-8.65,1,4,0, 332.44, 3

Similar to: 40465396,
13339044
 
#53

Collaborative Drug Discovery: 1015667
Lipidomics: LMFA03010201
PubChem: 42607301
ref: mol2, SDF, SMILES, flexibase
3.88,11.4,-14.26,1,6,0, 408.535, 15

Similar to: 38429821,
27641279
 
#54

Cayman Chemical: 16522, 10007222, 16013
Collaborative Drug Discovery: 1015673
Lipidomics: LMFA03010208
PubChem: 35023007
ref: mol2, SDF, SMILES, flexibase
2.28,0.95,-17.65,5,6,0, 397.556, 14

Similar to: 33820483, 43898668,
27639560
 
#55

BOC Sciences BB: 210976-81-1
Cayman Chemical: 13012
Collaborative Drug Discovery: 1015674
Lipidomics: LMFA03010209
PubChem: 35021387...5 total

ref: mol2, SDF, SMILES, flexibase
2.58,2.94,-18.5,4,6,0, 397.556, 15
12496548
 
#56

Cayman Chemical: 20115
Tetrahedron Building Blocks: TS79699
Bovine Metabolome: BMDB05085
Collaborative Drug Discovery: 1015683
HMDB Endogenous: HMDB05085...10 total

ref: mol2, SDF, SMILES, flexibase
4.01,8.21,-12.95,2,4,0, 363.542, 14

Similar to: 27642923, 34033162, 35024813, 35024816, 35024818, ... 6 in total.
12495776
 
#57

Cayman Chemical: 20112
Bovine Metabolome: BMDB02304
Collaborative Drug Discovery: 1015684
HMDB Endogenous: HMDB02304
HMDB Food: HMDB02304...10 total

ref: mol2, SDF, SMILES, flexibase
3.58,3.76,-13.96,4,5,0, 379.541, 16

Similar to: 27642918, 34635372, 34635373, 34635374, 38466355, ... 5 in total.
59724788
 
#58

Collaborative Drug Discovery: 1015872
Lipidomics: LMFA03110015
PubChem: 44256512
ref: mol2, SDF, SMILES, flexibase
2.28,0.14,-15.33,5,6,0, 397.556, 14
30728239
 
#59

ChEBI: CHEBI:34645, CHEBI:34642
ChemDB: 7627440
Collaborative Drug Discovery: 1015873, 1015876
KEGG via PubChem: C13814, C13810
KEGG-C via PubChem: C13810...15 total

ref: mol2, SDF, SMILES, flexibase
4.60,15,-14.49,0,7,0, 446.54, 16

Similar to: 30728244, 4654940, 4654941, 13399755, 13399759, ... 9 in total.
30728244
 
#60

ChEBI: CHEBI:34643, CHEBI:34644
Collaborative Drug Discovery: 1015874, 1015875
KEGG via PubChem: C13812, C13813
KEGG-C via PubChem: C13813, C13812
Lipidomics: LMFA03120003...16 total

ref: mol2, SDF, SMILES, flexibase
4.60,15.15,-17.28,0,7,0, 446.54, 16

Similar to: 4654940, 4654941, 13399755, 13399759, 13399763, ... 9 in total.
33820508
 
#61

BOC Sciences BB (Depleted): 100295-80-5
ChEMBL12: CHEMBL517298, CHEMBL462889
ChEMBL19: CHEMBL517298, CHEMBL462889
Collaborative Drug Discovery: 1015881, 1015882
Lipidomics: LMFA03120010...13 total

ref: mol2, SDF, SMILES, flexibase
4.91,11.09,-12.05,1,4,0, 380.912, 12
hi: mol2, SDF, SMILES, flexibase
4.91,11.67,-44.12,0,4,-1, 379.904, 12

Similar to: 34575226, 34575227, 33820507,
13386822
 
#62

Collaborative Drug Discovery: 1015885
Lipidomics: LMFA03120013
PubChem: 5283227
ref: mol2, SDF, SMILES, flexibase
5.04,11.07,-12.28,1,4,0, 425.363, 12

Similar to: 38231678,
13386826
 
#63

Collaborative Drug Discovery: 1015886
Lipidomics: LMFA03120014
PubChem: 22833112, 5283228, 11005203
ref: mol2, SDF, SMILES, flexibase
5.32,11.55,-11.78,1,4,0, 472.363, 12

Similar to: 38748704,
13399577
 
#64

ChemDB: 7969277
Collaborative Drug Discovery: 1015898, 1015897
Lipidomics: LMFA03120025, LMFA03120026
PubChem: 5283240, 5283241, 10266232, 21589613
ref: mol2, SDF, SMILES, flexibase
3.75,9.81,-9.24,0,4,0, 290.359, 9

Similar to: 38230947,
26173148
 
#65

ChEMBL12: CHEMBL291597
ChEMBL19: CHEMBL291597
Collaborative Drug Discovery: 1015901
Lipidomics: LMFA03120029
PubChem: 21773309...6 total

ref: mol2, SDF, SMILES, flexibase
4.25,14.95,-16.79,1,10,0, 559.052, 20

Similar to: 33820519,
96095108
 
#66

ChEBI: CHEBI:73758
Lipidomics: LMFA03120030
ref: mol2, SDF, SMILES, flexibase
4.95,17.95,-23.97,0,11,0, 601.089, 22
33820515
 
#67

ChEMBL12: CHEMBL459601
ChEMBL19: CHEMBL459601
Collaborative Drug Discovery: 1015907, 1015903
Lipidomics: LMFA03120035, LMFA03120031
PubChem: 5283246...8 total

ref: mol2, SDF, SMILES, flexibase
3.26,12.35,-16.93,1,8,0, 496.984, 16
mid: mol2, SDF, SMILES, flexibase
3.26,12.92,-50.85,0,8,-1, 495.976, 16

Similar to: 26175706, 26181126,
26181126
 
#68

ChEMBL12: CHEMBL65090
ChEMBL19: CHEMBL65090
Collaborative Drug Discovery: 1015905, 1015909
Lipidomics: LMFA03120037, LMFA03120033
PubChem: 5283248...8 total

ref: mol2, SDF, SMILES, flexibase
4.27,12.64,-16.69,1,8,0, 499, 17
mid: mol2, SDF, SMILES, flexibase
4.27,13.22,-50.71,0,8,-1, 497.992, 17

Similar to: 33820515, 26175706,
26181121
 
#69

ChEMBL12: CHEMBL304706
ChEMBL19: CHEMBL304706
Collaborative Drug Discovery: 1015915
Lipidomics: LMFA03120043
PubChem: 5283258...5 total

ref: mol2, SDF, SMILES, flexibase
4.46,13.89,-12.52,1,8,0, 501.016, 18
42890713
 
#70

ChEMBL12: CHEMBL522316
ChEMBL19: CHEMBL522316
Lipidomics: LMFA03120055
PubChem: 10256517
ref: mol2, SDF, SMILES, flexibase
5.29,13.58,-12.92,1,6,0, 532.415, 15

Similar to: 14683548,
14683533
 
#71

Lipidomics: LMFA03120057
PubChem: 10950272
ref: mol2, SDF, SMILES, flexibase
4.88,13.15,-18.02,1,6,0, 440.964, 15
14683541
 
#72

Lipidomics: LMFA03120058
PubChem: 57359513, 11827002
ref: mol2, SDF, SMILES, flexibase
5.01,13.26,-18.18,1,6,0, 485.415, 15
14683548
 
#73

Lipidomics: LMFA03120059
PubChem: 11734169
ref: mol2, SDF, SMILES, flexibase
5.29,13.74,-17.55,1,6,0, 532.415, 15

Similar to: 42890713,
13462695
 
#74

Lipidomics: LMFA04000081
PubChem: 13870530, 196521, 59372865
SureChEMBL: SCHEMBL13305449, SCHEMBL13305457, SCHEMBL3339887
ref: mol2, SDF, SMILES, flexibase
4.99,16.17,-7.95,0,2,0, 454.392, 12
13462698
 
#75

Lipidomics: LMFA04000081
PubChem: 59372865, 13870530
SureChEMBL: SCHEMBL13305449, SCHEMBL13305457
ref: mol2, SDF, SMILES, flexibase
4.99,16.22,-6.56,0,2,0, 454.392, 12
13462700
 
#76

Lipidomics: LMFA04000081
PubChem: 13870530
SureChEMBL: SCHEMBL13305457
ref: mol2, SDF, SMILES, flexibase
4.99,16.21,-6.25,0,2,0, 454.392, 12
13462702
 
#77

Lipidomics: LMFA04000081
PubChem: 13870530
SureChEMBL: SCHEMBL13305457
ref: mol2, SDF, SMILES, flexibase
4.99,16.18,-9.61,0,2,0, 454.392, 12
1529403
 
#78

eMolecules: 480010
TCM Database @ Taiwan: tcm03_002603, 27424
Acros Organics: 15545
Alfa-Aesar: A12228
BioSynth: Q-200121...130 total

ref: mol2, SDF, SMILES, flexibase
5.16,-0.35,-2.25,1,1,0, 186.339, 10

Similar to: 1574339, 1672960, 1758367, 4202510, 4202515, ... 16 in total.
6920385
 
#79

eMolecules: 516900
TCM Database @ Taiwan: tcm03_001309
BioSynth: W-105937
Chembo Pharma: KB-65152
Sigma Aldrich (Building Blocks): H2139|SIGMA...21 total

ref: mol2, SDF, SMILES, flexibase
9.65,17.52,-1.88,1,1,0, 382.717, 24
8221075
 
#80

TCM Database @ Taiwan: 31812, 43365
Acros Organics: 25813
BioSynth: Q-100644
Chembo Pharma: KB-59261
Sigma Aldrich (Building Blocks): O3379|SIGMA...27 total

ref: mol2, SDF, SMILES, flexibase
9.83,19.1,-1.85,1,1,0, 410.771, 26
1531105
 
#81

TCM Database @ Taiwan: 37687
Chembo Pharma: KB-254210
ChemDB: 3966618
Collaborative Drug Discovery: 1015958
Lipidomics: LMFA05000005...9 total

ref: mol2, SDF, SMILES, flexibase
5.08,6.82,-5.58,2,2,0, 260.377, 8

Similar to: 1858774, 15269808, 15269811, 15269812, ... 4 in total.
85831685
 
#82

Chembo Pharma: KB-254210
ChemDB: 3966618
Collaborative Drug Discovery: 1015958
Lipidomics: LMFA05000005
PubChem: 3321...6 total

ref: mol2, SDF, SMILES, flexibase
5.08,7.04,-5.26,2,2,0, 260.377, 8
2008885
 
#83

Bitter DB: 51
Collaborative Drug Discovery: 1015958
Lipidomics: LMFA05000005
PubChem: 5283263
ref: mol2, SDF, SMILES, flexibase
5.08,6.59,-5.86,2,2,0, 260.377, 8
70454429
 
#84

TCM Database @ Taiwan: tcm03_003037
Collaborative Drug Discovery: 1015958
Lipidomics: LMFA05000005
PubChem: 5283263
ref: mol2, SDF, SMILES, flexibase
5.08,6.81,-5.58,2,2,0, 260.377, 8

Similar to: 44404288, 8214562, 15269808, 15269811, 15269812, ... 5 in total.
6920386
 
#85

TCM Database @ Taiwan: 27287, tcm03_008498
Acros Organics: 21813
BioSynth: W-105327
Cayman Chemical: 88840
Chembo Pharma: KB-161510...27 total

ref: mol2, SDF, SMILES, flexibase
9.98,20.66,-1.8,1,1,0, 438.825, 28

Similar to: 1529247, 1529403, 1532735, 1574321, 1574339, ... 9 in total.
5964866
 
#86

American Custom Chemicals Corp.: NEW0113013
ChEBI: CHEBI:41200
ChEMBL12: CHEMBL1231426
ChemDB: 6914233
Collaborative Drug Discovery: 1015960...14 total

ref: mol2, SDF, SMILES, flexibase
6.20,9.28,-2.82,1,1,0, 238.415, 12

Similar to: 35905226, 38778295, 44709773,
6920384
 
#87

Acros Organics: 17372
Chembo Pharma: KB-251719
MedChem Express: HY-B0222
MicroSource Pharmakon: 01505729
MicroSource US Drugs: 01505729...43 total

ref: mol2, SDF, SMILES, flexibase
8.45,0.86,-2,1,1,0, 326.609, 20

Similar to: 1529247, 1529403, 1532735, 1574321, 1574339, ... 9 in total.
33820523
 
#88

Lipidomics: LMFA05000009
SureChEMBL: SCHEMBL3893290, SCHEMBL351960
ref: mol2, SDF, SMILES, flexibase
6.90,10.1,-2.2,1,1,0, 256.474, 14

Similar to: 1644081, 2042968, 2106140, 2106141, ... 4 in total.
33820525
 
#89

Collaborative Drug Discovery: 1015962
Lipidomics: LMFA05000010
PubChem: 5283265, 22444583
SureChEMBL: SCHEMBL8909459, SCHEMBL79283, SCHEMBL2398476, SCHEMBL3090843
ref: mol2, SDF, SMILES, flexibase
6.66,9.38,-3.32,1,1,0, 242.447, 13

Similar to: 1644081, 2042968, 2106140, 2106141, ... 4 in total.
3973018
 
#90

ChEMBL12: CHEMBL464979
ChEMBL19: CHEMBL464979
Collaborative Drug Discovery: 1015963
Food Database: FDB020985
HMDB Food: HMDB41103...16 total

ref: mol2, SDF, SMILES, flexibase
6.48,14.22,-11.96,1,4,0, 380.569, 19

Similar to: 13327023,
13327023
 
#91

TCM Database @ Taiwan: 32542
ChEMBL12: CHEMBL465370
ChEMBL19: CHEMBL465370
Collaborative Drug Discovery: 1015963
Food Database: FDB020985...14 total

ref: mol2, SDF, SMILES, flexibase
6.48,14.22,-12.05,1,4,0, 380.569, 19

Similar to: 3973018,
33820526
 
#92

ChEBI: CHEBI:73749
Lipidomics: LMFA05000013
ref: mol2, SDF, SMILES, flexibase
-0.81,-3.06,-9.15,3,5,0, 228.244, 6

Similar to: 44091343, 5735385, 5751650, 6037044, 13436809, ... 5 in total.
33820527
 
#93

ChEMBL12: CHEMBL454854
ChEMBL19: CHEMBL454854
Collaborative Drug Discovery: 1015965
Lipidomics: LMFA05000014
PubChem: 5283268...5 total

ref: mol2, SDF, SMILES, flexibase
1.70,3.89,-16.52,1,5,0, 286.283, 5

Similar to: 33820528, 33820529, 33820530,
33820528
 
#94

ChEMBL12: CHEMBL454854
ChEMBL19: CHEMBL454854
Collaborative Drug Discovery: 1015965
Lipidomics: LMFA05000014
PubChem: 5283268...5 total

ref: mol2, SDF, SMILES, flexibase
1.70,4,-18.3,1,5,0, 286.283, 5

Similar to: 33820529, 33820530, 33820527,
33820529
 
#95

ChEMBL12: CHEMBL454854
ChEMBL19: CHEMBL454854
Collaborative Drug Discovery: 1015965
Lipidomics: LMFA05000014
PubChem: 5283268...5 total

ref: mol2, SDF, SMILES, flexibase
1.70,3.99,-22.05,1,5,0, 286.283, 5

Similar to: 33820530, 33820527, 33820528,
33820530
 
#96

ChEMBL12: CHEMBL454854
ChEMBL19: CHEMBL454854
Collaborative Drug Discovery: 1015965
Lipidomics: LMFA05000014
PubChem: 5283268...5 total

ref: mol2, SDF, SMILES, flexibase
1.70,3.87,-20.73,1,5,0, 286.283, 5

Similar to: 33820527, 33820528, 33820529,
14680523
 
#97

Collaborative Drug Discovery: 1015966
Lipidomics: LMFA05000015
PubChem: 5283269, 53440390, 53440389
SureChEMBL: SCHEMBL3308166
ref: mol2, SDF, SMILES, flexibase
5.83,9.1,-2.45,1,1,0, 238.415, 11

Similar to: 32218864, 38292626,
14722512
 
#98

ChEMBL12: CHEMBL463465
ChEMBL19: CHEMBL463465
Collaborative Drug Discovery: 1015967
Lipidomics: LMFA05000016
PubChem: 5283270...5 total

ref: mol2, SDF, SMILES, flexibase
4.82,7.77,-8.28,1,1,0, 204.313, 7
1581653
 
#99

ChemDB: 5239035
Collaborative Drug Discovery: 1015969
Lipidomics: LMFA05000018
PubChem: 5283272, 336434, 5384628, 135811
StreptomeDB: 3361...9 total

ref: mol2, SDF, SMILES, flexibase
0.42,1.59,-8.77,2,3,0, 186.251, 7

Similar to: 1532991,
8221109
 
#100

TCM Database @ Taiwan: tcm03_006610, 27021, 37688
AnalytiCon Discovery NP (Depleted): NP-007699
Toronto Research Chemicals: F101100
ChEMBL12: CHEMBL71260
ChEMBL19: CHEMBL71260...16 total

ref: mol2, SDF, SMILES, flexibase
5.99,2.36,-5.05,1,1,0, 244.378, 8

Similar to: 28537738, 28537743, 44005644,

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 = 827 ) limit 0,100

Smiles were