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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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96015937
 
#1

Yeast Metabolome: YMDB00529
96015936
 
#2

Yeast Metabolome: YMDB00529
31391498
 
#3

TCM Database @ Taiwan: 29578
BOC Sciences BB: 28564-83-2
Tyger Building Blocks: D110004
Debye Scientific BB (Depleted): DA-18707
Leadscope via PubChem: LS-127428...7 total

ref: mol2, SDF, SMILES, flexibase
-1.78,-1.39,-8.18,0,4,0, 143.118, 0
mid: mol2, SDF, SMILES, flexibase
-0.46,-0.51,-39.84,1,4,-1, 143.118, 0
mid: mol2, SDF, SMILES, flexibase
-0.46,-0.85,-48.31,1,4,-1, 143.118, 0
mid: mol2, SDF, SMILES, flexibase
-1.78,-1.92,-7.45,1,4,0, 144.126, 0

Similar to: 32215368, 32215371,
96015925
 
#4

BioSynth: W-200678
BOC Sciences BB: 102814-08-4
BindingDB.org: 50205416
Bovine Metabolome: BMDB01191
ChEBI: CHEBI:17625...11 total

96015924
 
#5

Yeast Metabolome: YMDB00184
34800267
 
#6

E. coli Metabolome Database: ECMDB01487
Yeast Metabolome: YMDB00143
mid: mol2, SDF, SMILES, flexibase
-5.46,-7.28,-164.45,8,21,-1, 664.438, 11
34800264
 
#7

E. coli Metabolome Database: ECMDB01487
Yeast Metabolome: YMDB00143
mid: mol2, SDF, SMILES, flexibase
-5.46,-6.61,-163.28,8,21,-1, 664.438, 11
96015923
 
#8

Sigma Aldrich (Building Blocks): C3019|SIGMA
Bovine Metabolome: BMDB01423
ChEMBL19: CHEMBL1514243, CHEMBL1623949
Protein Databank: COZ
SMPDB Small Molecule Pathway Database: HMDB01423...7 total

96015922
 
#9

Sigma Aldrich (Building Blocks): C3019|SIGMA
Bovine Metabolome: BMDB01423
ChEMBL19: CHEMBL1623949, CHEMBL1514243
SMPDB Small Molecule Pathway Database: HMDB01423
Yeast Metabolome: YMDB00045...6 total

96015921
 
#10

ChEBI: CHEBI:48584, CHEBI:58753
Yeast Metabolome: YMDB00029
96015920
 
#11

ChEBI: CHEBI:48584, CHEBI:58753
Yeast Metabolome: YMDB00029
96015919
 
#12

ChEBI: CHEBI:48584, CHEBI:58753
Yeast Metabolome: YMDB00029
32090315
 
#13

Yeast Metabolome: YMDB02310
ref: mol2, SDF, SMILES, flexibase
5.67,11.83,-50.02,0,2,-1, 299.434, 2
lo: mol2, SDF, SMILES, flexibase
5.67,9.91,-6.28,1,2,0, 300.442, 2

Similar to: 322175, 1506211, 2106696, 2472941, 4023706, ... 9 in total.
96015918
 
#14

Yeast Metabolome: YMDB02298
ref: mol2, SDF, SMILES, flexibase
9.84,37.51,-43.63,1,8,1, 881.338, 48
96015917
 
#15

Yeast Metabolome: YMDB02298
ref: mol2, SDF, SMILES, flexibase
9.84,38.06,-48.34,1,8,1, 881.338, 48
96015916
 
#16

Yeast Metabolome: YMDB02298
ref: mol2, SDF, SMILES, flexibase
9.84,38,-45.72,1,8,1, 881.338, 48
96015915
 
#17

Yeast Metabolome: YMDB02298
ref: mol2, SDF, SMILES, flexibase
9.84,38.06,-45.93,1,8,1, 881.338, 48
96015913
 
#18

Yeast Metabolome: YMDB02297
ref: mol2, SDF, SMILES, flexibase
9.74,36.1,-43.51,1,8,1, 855.3, 47
96015912
 
#19

Yeast Metabolome: YMDB02297
ref: mol2, SDF, SMILES, flexibase
9.74,36.65,-48.22,1,8,1, 855.3, 47
96015910
 
#20

Yeast Metabolome: YMDB02297
ref: mol2, SDF, SMILES, flexibase
9.74,36.6,-45.43,1,8,1, 855.3, 47
96015908
 
#21

Yeast Metabolome: YMDB02297
ref: mol2, SDF, SMILES, flexibase
9.74,36.65,-45.75,1,8,1, 855.3, 47
96015907
 
#22

Yeast Metabolome: YMDB02296
ref: mol2, SDF, SMILES, flexibase
9.79,36.1,-43.12,1,8,1, 855.3, 47
96015906
 
#23

Yeast Metabolome: YMDB02296
ref: mol2, SDF, SMILES, flexibase
9.79,36.65,-48.32,1,8,1, 855.3, 47
96015905
 
#24

Yeast Metabolome: YMDB02296
ref: mol2, SDF, SMILES, flexibase
9.79,36.59,-45.21,1,8,1, 855.3, 47
96015904
 
#25

Yeast Metabolome: YMDB02296
ref: mol2, SDF, SMILES, flexibase
9.79,36.65,-45.7,1,8,1, 855.3, 47
96015903
 
#26

Yeast Metabolome: YMDB02295
ref: mol2, SDF, SMILES, flexibase
9.76,37.35,-43.53,1,8,1, 879.322, 47
96015902
 
#27

Yeast Metabolome: YMDB02295
ref: mol2, SDF, SMILES, flexibase
9.76,37.9,-48.61,1,8,1, 879.322, 47
96015901
 
#28

Yeast Metabolome: YMDB02295
ref: mol2, SDF, SMILES, flexibase
9.76,37.84,-45.65,1,8,1, 879.322, 47
96015900
 
#29

Yeast Metabolome: YMDB02295
ref: mol2, SDF, SMILES, flexibase
9.76,37.9,-46.1,1,8,1, 879.322, 47
96015899
 
#30

Yeast Metabolome: YMDB02294
ref: mol2, SDF, SMILES, flexibase
9.87,37.51,-43.51,1,8,1, 881.338, 48
96015898
 
#31

Yeast Metabolome: YMDB02294
ref: mol2, SDF, SMILES, flexibase
9.87,38.06,-48.45,1,8,1, 881.338, 48
96015897
 
#32

Yeast Metabolome: YMDB02294
ref: mol2, SDF, SMILES, flexibase
9.87,38,-45.66,1,8,1, 881.338, 48
96015896
 
#33

Yeast Metabolome: YMDB02294
ref: mol2, SDF, SMILES, flexibase
9.87,38.06,-45.99,1,8,1, 881.338, 48
96015895
 
#34

Yeast Metabolome: YMDB02293
ref: mol2, SDF, SMILES, flexibase
9.87,37.51,-43.39,1,8,1, 881.338, 48
96015894
 
#35

Yeast Metabolome: YMDB02293
ref: mol2, SDF, SMILES, flexibase
9.87,38.06,-48.52,1,8,1, 881.338, 48
96015893
 
#36

Yeast Metabolome: YMDB02293
ref: mol2, SDF, SMILES, flexibase
9.87,38,-45.57,1,8,1, 881.338, 48
96015892
 
#37

Yeast Metabolome: YMDB02293
ref: mol2, SDF, SMILES, flexibase
9.87,38.06,-45.9,1,8,1, 881.338, 48
96015891
 
#38

Yeast Metabolome: YMDB02292
ref: mol2, SDF, SMILES, flexibase
9.98,37.66,-43.34,1,8,1, 883.354, 49
96015890
 
#39

Yeast Metabolome: YMDB02292
ref: mol2, SDF, SMILES, flexibase
9.98,38.21,-48.34,1,8,1, 883.354, 49
96015889
 
#40

Yeast Metabolome: YMDB02292
ref: mol2, SDF, SMILES, flexibase
9.98,38.15,-45.56,1,8,1, 883.354, 49
96015888
 
#41

Yeast Metabolome: YMDB02292
ref: mol2, SDF, SMILES, flexibase
9.98,38.21,-45.81,1,8,1, 883.354, 49
96015887
 
#42

Yeast Metabolome: YMDB02291
ref: mol2, SDF, SMILES, flexibase
9.95,37.66,-43.17,1,8,1, 883.354, 49
96015886
 
#43

Yeast Metabolome: YMDB02291
ref: mol2, SDF, SMILES, flexibase
9.95,38.21,-48.18,1,8,1, 883.354, 49
96015885
 
#44

Yeast Metabolome: YMDB02291
ref: mol2, SDF, SMILES, flexibase
9.95,38.16,-45.35,1,8,1, 883.354, 49
96015884
 
#45

Yeast Metabolome: YMDB02291
ref: mol2, SDF, SMILES, flexibase
9.95,38.21,-45.69,1,8,1, 883.354, 49
96015883
 
#46

Yeast Metabolome: YMDB02290
ref: mol2, SDF, SMILES, flexibase
10.01,36.41,-43.02,1,8,1, 859.332, 49
96015882
 
#47

Yeast Metabolome: YMDB02290
ref: mol2, SDF, SMILES, flexibase
10.01,36.96,-47.95,1,8,1, 859.332, 49
96015881
 
#48

Yeast Metabolome: YMDB02290
ref: mol2, SDF, SMILES, flexibase
10.01,36.9,-45.17,1,8,1, 859.332, 49
96015880
 
#49

Yeast Metabolome: YMDB02290
ref: mol2, SDF, SMILES, flexibase
10.01,36.96,-45.49,1,8,1, 859.332, 49
96015879
 
#50

Yeast Metabolome: YMDB02289
ref: mol2, SDF, SMILES, flexibase
9.54,36.19,-56.48,0,8,0, 826.238, 45
96015878
 
#51

Yeast Metabolome: YMDB02289
ref: mol2, SDF, SMILES, flexibase
9.54,36.24,-55.19,0,8,0, 826.238, 45
96015877
 
#52

Yeast Metabolome: YMDB02288
ref: mol2, SDF, SMILES, flexibase
9.32,35.87,-56.7,0,8,0, 822.206, 43
96015876
 
#53

Yeast Metabolome: YMDB02288
ref: mol2, SDF, SMILES, flexibase
9.32,35.93,-55.53,0,8,0, 822.206, 43
96015875
 
#54

Yeast Metabolome: YMDB02287
ref: mol2, SDF, SMILES, flexibase
9.45,36.03,-56.42,0,8,0, 824.222, 44
96015874
 
#55

Yeast Metabolome: YMDB02287
ref: mol2, SDF, SMILES, flexibase
9.45,36.09,-55.16,0,8,0, 824.222, 44
96015873
 
#56

Yeast Metabolome: YMDB02286
ref: mol2, SDF, SMILES, flexibase
9.30,34.63,-56.5,0,8,0, 798.184, 43
96015872
 
#57

Yeast Metabolome: YMDB02286
ref: mol2, SDF, SMILES, flexibase
9.30,34.68,-55.15,0,8,0, 798.184, 43
96015871
 
#58

Yeast Metabolome: YMDB02285
ref: mol2, SDF, SMILES, flexibase
9.90,36.26,-43.08,1,8,1, 857.316, 48
96015870
 
#59

Yeast Metabolome: YMDB02285
ref: mol2, SDF, SMILES, flexibase
9.90,36.81,-48.09,1,8,1, 857.316, 48
96015869
 
#60

Yeast Metabolome: YMDB02285
ref: mol2, SDF, SMILES, flexibase
9.90,36.75,-45.39,1,8,1, 857.316, 48
96015868
 
#61

Yeast Metabolome: YMDB02285
ref: mol2, SDF, SMILES, flexibase
9.90,36.81,-45.78,1,8,1, 857.316, 48
96015867
 
#62

Yeast Metabolome: YMDB02284
ref: mol2, SDF, SMILES, flexibase
9.74,34.7,-43.11,1,8,1, 829.262, 46
96015866
 
#63

Yeast Metabolome: YMDB02284
ref: mol2, SDF, SMILES, flexibase
9.74,35.24,-48.19,1,8,1, 829.262, 46
96015865
 
#64

Yeast Metabolome: YMDB02284
ref: mol2, SDF, SMILES, flexibase
9.74,35.19,-45.55,1,8,1, 829.262, 46
96015864
 
#65

Yeast Metabolome: YMDB02284
ref: mol2, SDF, SMILES, flexibase
9.74,35.24,-45.8,1,8,1, 829.262, 46
96015863
 
#66

Yeast Metabolome: YMDB02283
ref: mol2, SDF, SMILES, flexibase
9.54,34.78,-56.36,0,8,0, 800.2, 44
96015862
 
#67

Yeast Metabolome: YMDB02283
ref: mol2, SDF, SMILES, flexibase
9.54,34.84,-54.92,0,8,0, 800.2, 44
96015861
 
#68

Yeast Metabolome: YMDB02282
ref: mol2, SDF, SMILES, flexibase
8.90,32.91,-56.73,0,8,0, 768.114, 40
96015860
 
#69

Yeast Metabolome: YMDB02282
ref: mol2, SDF, SMILES, flexibase
8.90,32.96,-55.51,0,8,0, 768.114, 40
96015859
 
#70

Yeast Metabolome: YMDB02281
ref: mol2, SDF, SMILES, flexibase
10.01,36.41,-42.93,1,8,1, 859.332, 49
96015858
 
#71

Yeast Metabolome: YMDB02281
ref: mol2, SDF, SMILES, flexibase
10.01,36.96,-47.99,1,8,1, 859.332, 49
96015857
 
#72

Yeast Metabolome: YMDB02281
ref: mol2, SDF, SMILES, flexibase
10.01,36.9,-45.36,1,8,1, 859.332, 49
96015856
 
#73

Yeast Metabolome: YMDB02281
ref: mol2, SDF, SMILES, flexibase
10.01,36.96,-45.57,1,8,1, 859.332, 49
96015855
 
#74

Yeast Metabolome: YMDB02280
ref: mol2, SDF, SMILES, flexibase
9.86,34.85,-43.03,1,8,1, 831.278, 47
96015854
 
#75

Yeast Metabolome: YMDB02280
ref: mol2, SDF, SMILES, flexibase
9.86,35.4,-48.06,1,8,1, 831.278, 47
96015853
 
#76

Yeast Metabolome: YMDB02280
ref: mol2, SDF, SMILES, flexibase
9.86,35.34,-45.46,1,8,1, 831.278, 47
96015852
 
#77

Yeast Metabolome: YMDB02280
ref: mol2, SDF, SMILES, flexibase
9.86,35.4,-45.62,1,8,1, 831.278, 47
96015851
 
#78

Yeast Metabolome: YMDB02279
ref: mol2, SDF, SMILES, flexibase
9.01,34.31,-56.77,0,8,0, 794.152, 41
96015850
 
#79

Yeast Metabolome: YMDB02279
ref: mol2, SDF, SMILES, flexibase
9.01,34.37,-55.64,0,8,0, 794.152, 41
96015849
 
#80

Yeast Metabolome: YMDB02278
ref: mol2, SDF, SMILES, flexibase
9.60,34.78,-56.59,0,8,0, 800.2, 44
96015848
 
#81

Yeast Metabolome: YMDB02278
ref: mol2, SDF, SMILES, flexibase
9.60,34.84,-55.16,0,8,0, 800.2, 44
96015847
 
#82

Yeast Metabolome: YMDB02277
ref: mol2, SDF, SMILES, flexibase
9.69,34.93,-56.32,0,8,0, 802.216, 45
96015846
 
#83

Yeast Metabolome: YMDB02277
ref: mol2, SDF, SMILES, flexibase
9.69,34.99,-54.87,0,8,0, 802.216, 45
96015845
 
#84

Yeast Metabolome: YMDB02276
ref: mol2, SDF, SMILES, flexibase
9.16,33.06,-56.66,0,8,0, 770.13, 41
96015844
 
#85

Yeast Metabolome: YMDB02276
ref: mol2, SDF, SMILES, flexibase
9.16,33.12,-55.45,0,8,0, 770.13, 41
96015843
 
#86

Yeast Metabolome: YMDB02275
ref: mol2, SDF, SMILES, flexibase
9.37,33.23,-56.57,0,8,0, 772.146, 42
96015842
 
#87

Yeast Metabolome: YMDB02275
ref: mol2, SDF, SMILES, flexibase
9.37,33.27,-55.24,0,8,0, 772.146, 42
96015841
 
#88

Yeast Metabolome: YMDB02274
ref: mol2, SDF, SMILES, flexibase
9.22,31.81,-56.37,0,8,0, 746.108, 41
96015840
 
#89

Yeast Metabolome: YMDB02274
ref: mol2, SDF, SMILES, flexibase
9.22,31.87,-55.02,0,8,0, 746.108, 41
96015839
 
#90

Yeast Metabolome: YMDB02273
ref: mol2, SDF, SMILES, flexibase
9.16,33.06,-56.64,0,8,0, 770.13, 41
96015838
 
#91

Yeast Metabolome: YMDB02273
ref: mol2, SDF, SMILES, flexibase
9.16,33.12,-55.39,0,8,0, 770.13, 41
96015837
 
#92

Yeast Metabolome: YMDB02272
ref: mol2, SDF, SMILES, flexibase
9.22,31.81,-56.38,0,8,0, 746.108, 41
96015836
 
#93

Yeast Metabolome: YMDB02272
ref: mol2, SDF, SMILES, flexibase
9.22,31.87,-54.99,0,8,0, 746.108, 41
96015835
 
#94

Yeast Metabolome: YMDB02271
ref: mol2, SDF, SMILES, flexibase
8.92,35.58,-56.81,0,8,0, 820.19, 42
96015834
 
#95

Yeast Metabolome: YMDB02271
ref: mol2, SDF, SMILES, flexibase
8.92,35.64,-54.91,0,8,0, 820.19, 42
96015833
 
#96

Yeast Metabolome: YMDB02270
ref: mol2, SDF, SMILES, flexibase
9.17,34.47,-56.44,0,8,0, 796.168, 42
96015832
 
#97

Yeast Metabolome: YMDB02270
ref: mol2, SDF, SMILES, flexibase
9.17,34.53,-55.27,0,8,0, 796.168, 42
96015831
 
#98

Yeast Metabolome: YMDB02269
ref: mol2, SDF, SMILES, flexibase
9.30,33.22,-56.34,0,8,0, 772.146, 42
96015830
 
#99

Yeast Metabolome: YMDB02269
ref: mol2, SDF, SMILES, flexibase
9.30,33.27,-55.06,0,8,0, 772.146, 42
96015829
 
#100

Yeast Metabolome: YMDB02268
ref: mol2, SDF, SMILES, flexibase
9.59,33.58,-54.52,0,8,0, 776.178, 44

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 = 796 ) limit 0,100

Smiles were