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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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58538417
 
#1

BioSynth: W-111093, W-203522
Chembo Pharma: KB-207581, KB-296153
Sigma Aldrich (Building Blocks): D5394|SIGMA
Biocyc via PubChem: CPD-13471
ChEMBL12: CHEMBL1213555...14 total

ref: mol2, SDF, SMILES, flexibase
2.44,-1.21,-5.95,4,6,0, 320.426, 11

Similar to: 35459111, 35459114, 35459117,
73280107
 
#2

Biocyc via PubChem: CPD-13471
ChEMBL19: CHEMBL1958188, CHEMBL1958192
PubChem: 70170932, 11854123, 54758708
ref: mol2, SDF, SMILES, flexibase
2.44,-0.62,-7.43,4,6,0, 320.426, 11
3831417
 
#3

ChemMol: 30101566, 44002036
TCM Database @ Taiwan: tcm03_008908, 45329, tcm03_006477
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.
3861798
 
#4

ChemMol: 30102145, 30104827
eMolecules: 531338, 979667
Molport: MolPort-002-507-102
Acros Organics: 22783
AK Scientific: V6455...82 total

ref: mol2, SDF, SMILES, flexibase
-2.34,-5.11,-13.48,3,5,0, 148.114, 1
ref: mol2, SDF, SMILES, flexibase
-2.34,-6.62,-12.08,3,5,0, 148.114, 1
mid: mol2, SDF, SMILES, flexibase
-1.86,-7.7,-50.2,3,5,-1, 147.106, 1

Similar to: 4353142, 4353143, 16029708, 34319195, 34319196, ... 7 in total.
82158125
 
#5

BindingDB.org: 50360481
Biocyc via PubChem: CPD0-2464
ChEMBL19: CHEMBL1934757
PubChem: 54758697
ref: mol2, SDF, SMILES, flexibase
0.43,1,-28.6,7,13,0, 469.458, 7
4096030
 
#6

Acros Organics: 42753
American Custom Chemicals Corp.: CRB0000173, CRB0000910
Apollo Scientific Bioactives: BIA1221
Bosche Scientific: M6841
Chembo Pharma: KB-92341...52 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-9.59,-13.35,5,7,0, 221.209, 2

Similar to: 4787862, 4787865, 4787868, 4787871, 5829883, ... 19 in total.
6920403
 
#7

Acros Organics: 22564
Alfa-Aesar: B22209
BioSynth: J-100203
Chembo Pharma: KB-276657
Sigma Aldrich (Building Blocks): M5375|SIGMA...26 total

ref: mol2, SDF, SMILES, flexibase
-4.90,-23.65,-19.26,11,16,0, 504.438, 8

Similar to: 8214938, 8218788, 16052340, 31898348, 31898352, ... 16 in total.
1531846
 
#8

ChemMol: 44011658
TCM Database @ Taiwan: 25738, 38125
AK Scientific: Y7490
Ark Pharm Building Blocks: AK-34266, AK132975
Bide Pharmatech BB: BD16780...57 total

ref: mol2, SDF, SMILES, flexibase
3.22,6.04,-12.03,2,4,0, 294.391, 10

Similar to: 3872686, 15257049, 15257052, 15257073, 15257077, ... 14 in total.
606024
 
#9

TCM Database @ Taiwan: tcm03_004634
AKOS: AKOS004110690
Biocyc via PubChem: CPD-13455
BOC Sciences BB (Depleted): 17951-19-8
ChemDB: 4563039...10 total

ref: mol2, SDF, SMILES, flexibase
3.95,1.62,-17.14,0,6,0, 364.353, 3

Similar to: 1619649, 6483940, 13436455, 14640927, 32064395, ... 9 in total.
4271989
 
#10

ChemMol: 83600291, 30116267, 98000968, 1030231
Acros Organics: 34824
ACT Chemical BB: ACT00253
Alfa-Aesar: A14130
Angene Building Blocks: AGN-PC-0CT0EG...68 total

ref: mol2, SDF, SMILES, flexibase
0.35,-0.3,-5.03,3,2,0, 123.155, 1

Similar to: 33790863, 1258940,
85618309
 
#11

Biocyc via PubChem: CPD-13464
PubChem: 54758663
ref: mol2, SDF, SMILES, flexibase
2.32,8.1,-16.45,0,6,0, 368.385, 3
85618313
 
#12

AfroDb Natural Products: WA_0001
Biocyc via PubChem: CPD-13464
PubChem: 54758663
ref: mol2, SDF, SMILES, flexibase
2.32,7.82,-14.62,0,6,0, 368.385, 3
85618316
 
#13

Biocyc via PubChem: CPD-13464
PubChem: 54758663
ref: mol2, SDF, SMILES, flexibase
2.32,8.06,-20.95,0,6,0, 368.385, 3
85618320
 
#14

Biocyc via PubChem: CPD-13464
PubChem: 54758663
ref: mol2, SDF, SMILES, flexibase
2.32,8.05,-15.89,0,6,0, 368.385, 3
120273
 
#15

ChemMol: 30112121, 44001800
eMolecules: 494438
Molport: MolPort-001-740-694
TCM Database @ Taiwan: 28598, tcm03_003203
AK Scientific: M515...72 total

ref: mol2, SDF, SMILES, flexibase
2.65,2.03,-10.35,3,5,0, 270.24, 1
hi: mol2, SDF, SMILES, flexibase
2.65,2.85,-56.02,2,5,-1, 269.232, 1

Similar to: 5934505, 6520400, 31706626,
39111
 
#16

eMolecules: 711423
Molport: MolPort-000-882-130
TCM Database @ Taiwan: tcm03_003085
AK Scientific: Y2032, P707
AKOS: AKOS000277885...107 total

ref: mol2, SDF, SMILES, flexibase
1.97,-1.09,-11.69,4,6,0, 286.239, 1
hi: mol2, SDF, SMILES, flexibase
1.97,-0.3,-54.07,3,6,-1, 285.231, 1

Similar to: 6525300, 38602746,
86021048
 
#17

TCM Database @ Taiwan: 41704
Biocyc via PubChem: CPD-13313
PubChem: 13889926
ref: mol2, SDF, SMILES, flexibase
10.14,28.8,0.43,0,0,0, 559.064, 27
87496269
 
#18

TCM Database @ Taiwan: 30619, tcm03_007500
MolMall (formerly Molecular Diversity Preservation International): 102698
Biocyc via PubChem: CPD-13496
ChEBI: CHEBI:10330
ChEMBL19: CHEMBL512210...27 total

ref: mol2, SDF, SMILES, flexibase
4.07,6.73,-2.9,1,1,0, 220.356, 4
3875791
 
#19

TCM Database @ Taiwan: 30599
MolMall (formerly Molecular Diversity Preservation International): 102698
Biocyc via PubChem: CPD-13496
ChemDB: 5043169
Food Database: FDB013533...22 total

ref: mol2, SDF, SMILES, flexibase
4.07,6.72,-2.91,1,1,0, 220.356, 4

Similar to: 17002804,
5225520
 
#20

AK Scientific: 2588AC
Alfa-Aesar: B21016
American Custom Chemicals Corp.: API0003108
Ark Pharm Building Blocks: AK112023
BioSynth: W-109090...94 total

ref: mol2, SDF, SMILES, flexibase
-4.70,-18.02,-14.27,9,11,0, 344.313, 8

Similar to: 39028550,
8234291
 
#21

TCM Database @ Taiwan: 30629
Biocyc via PubChem: CPD-13475, CPD-11378, CPD-13476
ChemDB: 6918917
Food Database: FDB015240, FDB015241
HMDB Endogenous: HMDB36364...17 total

ref: mol2, SDF, SMILES, flexibase
5.24,3.32,-0.7,0,0,0, 204.357, 3
8234292
 
#22

TCM Database @ Taiwan: tcm03_007498, 30869
Biocyc via PubChem: CPD-11378, CPD-13476, CPD-13475
ChemDB: 6918917
Food Database: FDB015241, FDB015240
HMDB Endogenous: HMDB36364...18 total

ref: mol2, SDF, SMILES, flexibase
5.24,3.21,-0.73,0,0,0, 204.357, 3
62612244
 
#23

TCM Database @ Taiwan: 30614
Biocyc via PubChem: CPD-13402
ChemDB: 7564320
PubChem: 521569, 12300069, 6427473
ref: mol2, SDF, SMILES, flexibase
5.24,9.92,-0.54,0,0,0, 204.357, 3
85599135
 
#24

Biocyc via PubChem: CPD-13466
PubChem: 13989562
ref: mol2, SDF, SMILES, flexibase
9.25,20.2,-0.46,0,0,0, 438.784, 13
85595266
 
#25

Biocyc via PubChem: CPD-13466
PubChem: 13989562
ref: mol2, SDF, SMILES, flexibase
9.25,20.32,-0.44,0,0,0, 438.784, 13
59587970
 
#26

TCM Database @ Taiwan: 30510
Biocyc via PubChem: CPD-13396
ChEBI: CHEBI:62756
PubChem: 6429302, 44229139, 6428986
SureChEMBL: SCHEMBL1052322...8 total

ref: mol2, SDF, SMILES, flexibase
5.45,10.07,-0.66,0,0,0, 204.357, 3

Similar to: 60247730, 60247732,
967819
 
#27

ChemMol: 30101243
TCM Database @ Taiwan: 32134
Acros Organics: 13009
Alfa-Aesar: L01921, A19646
APIChem: AC-11346...195 total

ref: mol2, SDF, SMILES, flexibase
4.30,8.89,-5.28,0,0,0, 178.234, 0
8214428
 
#28

Cayman Chemical: 62225
BindingDB.org: 50015677
Biocyc via PubChem: CPD-13470
ChEBI: CHEBI:76979
ChEMBL DrugStore: CHEMBL24609...20 total

ref: mol2, SDF, SMILES, flexibase
5.69,2.62,-8.77,1,5,0, 344.492, 18

Similar to: 8218291, 8218299, 13544776, 13544778, 15261839, ... 47 in total.
12496774
 
#29

Tetrahedron Building Blocks: TS34994
Biocyc via PubChem: CPD-13550
Bovine Metabolome: BMDB06221
ChEBI: CHEBI:45479
ChEMBL12: CHEMBL1454290...20 total

ref: mol2, SDF, SMILES, flexibase
5.92,9.88,-3.71,1,1,0, 286.459, 5

Similar to: 22061499, 33838912, 33955641, 34347086, 34347087, ... 28 in total.
12953146
 
#30

American Custom Chemicals Corp.: VIT0000101
FineTech: FT-0607238
Sigma Aldrich (Building Blocks): R6256|SIGMA
Toronto Research Chemicals: R239900, R239902
Biocyc via PubChem: CPD-13525...22 total

ref: mol2, SDF, SMILES, flexibase
6.38,12.2,-7.71,0,1,0, 284.443, 5

Similar to: 13509076, 13509078, 13509080, 22066345, 33838898, ... 40 in total.
56874770
 
#31

Biocyc via PubChem: CPD-13495
KEGG via PubChem: C17748
KEGG-C via PubChem: C17748
PubChem: 54758610, 14477879
ref: mol2, SDF, SMILES, flexibase
2.91,3.99,-13.01,3,4,0, 280.364, 9
85606104
 
#32

Biocyc via PubChem: CPD-13434
ref: mol2, SDF, SMILES, flexibase
-5.06,-21.68,-22.75,10,19,0, 630.549, 8
3875620
 
#33

TCM Database @ Taiwan: tcm03_007302
UEFS Natural Products: uefs-53
BioSynth: W-100338
Element Store BB: b2star-90-19-7
Indofine: 021136S...36 total

ref: mol2, SDF, SMILES, flexibase
2.22,-0.74,-12.4,4,7,0, 316.265, 2
mid: mol2, SDF, SMILES, flexibase
2.22,-0.4,-54.62,3,7,-1, 315.257, 2
hi: mol2, SDF, SMILES, flexibase
2.22,0.25,-52.59,3,7,-1, 315.257, 2

Similar to: 33833449, 33833450, 33833452,
6017818
 
#34

Biocyc via PubChem: CPD-13465
BOC Sciences BB (Depleted): 17990-72-6
ChemDB: 7649104
PubChem: 167687, 11760310
ref: mol2, SDF, SMILES, flexibase
2.15,1.45,-15.59,0,6,0, 366.369, 3

Similar to: 8649676,
13405936
 
#35

Biocyc via PubChem: CPD-13465
BOC Sciences BB (Depleted): 17990-72-6
ChemDB: 7649104
PubChem: 11760310
ref: mol2, SDF, SMILES, flexibase
2.15,8.29,-15.67,0,6,0, 366.369, 3

Similar to: 8649676,
33358936
 
#36

American Custom Chemicals Corp.: API0002196
FineTech: FT-0616278
TimTec Building Blocks: SBB069179
Biocyc via PubChem: CPD-13399
Bovine Metabolome: BMDB11740...15 total

ref: mol2, SDF, SMILES, flexibase
-4.79,-16.25,-19.66,8,11,0, 342.297, 8
ref: mol2, SDF, SMILES, flexibase
-4.45,-17.15,-12.45,8,11,0, 342.297, 8
hi: mol2, SDF, SMILES, flexibase
-4.79,-15.49,-66.22,7,11,-1, 341.289, 8

Similar to: 34614797, 34614799, 34614801, 34614803, 34621793, ... 14 in total.
828203
 
#37

AfroDb Natural Products: WA_0003
eMolecules: 1222151
Molport: MolPort-001-933-059
TCM Database @ Taiwan: tcm03_002578
AKOS: AKOS000620412...25 total

ref: mol2, SDF, SMILES, flexibase
3.66,5.65,-15.74,1,7,0, 380.352, 3
hi: mol2, SDF, SMILES, flexibase
3.66,6.41,-41.24,0,7,-1, 379.344, 3

Similar to: 34518137, 38513163,
14823718
 
#38

Angene Building Blocks: AGN-PC-0KOZ1E
Biocyc via PubChem: CPD-13493
PubChem: 10349618, 54758604, 3081000, 9970982
SureChEMBL: SCHEMBL7163828
ref: mol2, SDF, SMILES, flexibase
-5.47,-2.58,-30.81,8,5,1, 246.423, 12
lo: mol2, SDF, SMILES, flexibase
-5.47,-2.2,-103.97,9,5,2, 247.431, 12
lo: mol2, SDF, SMILES, flexibase
-5.47,-1.81,-183.15,10,5,3, 248.439, 12
33838898
 
#39

Biocyc via PubChem: CPD-13536
Food Database: FDB023842
PubChem: 25143788, 6451617, 5353924
SureChEMBL: SCHEMBL2557906, SCHEMBL457378
ref: mol2, SDF, SMILES, flexibase
6.38,12.33,-7.37,0,1,0, 284.443, 5

Similar to: 3870195, 4228262, 4430041, 12496771, 12953146, ... 9 in total.
1457069
 
#40

eMolecules: 495414
Molport: MolPort-001-551-223
Scientific Exchange (make on demand): M-044217
AK Scientific: 4862AC
AKOS: AKOS000491583...92 total

ref: mol2, SDF, SMILES, flexibase
-1.23,-3.8,-11.84,3,3,0, 89.094, 1
1457070
 
#41

eMolecules: 495414
Molport: MolPort-001-551-223
Scientific Exchange (make on demand): M-044217
AK Scientific: 6455AE
AKOS: AKOS000491583...90 total

ref: mol2, SDF, SMILES, flexibase
-1.23,-3.85,-8.49,3,3,0, 89.094, 1
90715944
 
#42

Biocyc via PubChem: CPD-13430
ref: mol2, SDF, SMILES, flexibase
-1.01,-5.13,-8.43,3,5,0, 162.141, 0
34065053
 
#43

TCM Database @ Taiwan: 28275
Biocyc via PubChem: CPD-13509
ChEMBL19: CHEMBL2337335
Food Database: FDB006655
PubChem: 54758589...12 total

ref: mol2, SDF, SMILES, flexibase
-0.36,-9.59,-18.88,8,12,0, 464.379, 4
3973253
 
#44

ChemMol: 44004372, 30104990
eMolecules: 531295
Molport: MolPort-001-740-566
TCM Database @ Taiwan: 26390, tcm03_004219
AK Scientific: S600...59 total

ref: mol2, SDF, SMILES, flexibase
-0.36,-9.35,-19.37,8,12,0, 464.379, 4

Similar to: 3977894, 4096845, 4098556, 4175638, 4349341, ... 48 in total.
1532549
 
#45

Acros Organics: 25797
AK Scientific: Y1289
Alfa-Aesar: B21448
BioBlocks BB: ZERO/013003
BioSynth: M-1000...61 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.01,-7.84,5,6,0, 180.156, 1

Similar to: 2545114, 2597049, 3606262, 3830678, 3830679, ... 13 in total.
16951757
 
#46

NCI Plated 2007: 407308
Tetrahedron Building Blocks: TS82348
Biocyc via PubChem: CPD-13510
ChEMBL12: CHEMBL495847, CHEMBL489338
ChEMBL19: CHEMBL495847...14 total

ref: mol2, SDF, SMILES, flexibase
0.40,-3.93,-12.64,5,10,0, 448.424, 5

Similar to: 39033948, 4557376, 4557377, 4557378, 4557379, ... 10 in total.
4096428
 
#47

Biocyc via PubChem: CPD-13486
ChEBI: CHEBI:15386, CHEBI:37464
ChemDB: 6916815
KEGG via PubChem: C04468
KEGG-C via PubChem: C04468...12 total

ref: mol2, SDF, SMILES, flexibase
2.00,-2.13,-9.18,2,2,0, 212.248, 0

Similar to: 6069294, 6118422, 2032868, 2019693, ... 4 in total.
2507983
 
#48

TCM Database @ Taiwan: tcm03_007501, 30625, 45804
Biocyc via PubChem: CPD-13497
ChEBI: CHEBI:10441
Collaborative Drug Discovery: 1028689
Food Database: FDB015653...21 total

ref: mol2, SDF, SMILES, flexibase
4.00,0.5,-2.9,1,1,0, 220.356, 4
1699905
 
#49

Molport: MolPort-001-783-793
Acros Organics: 32785, 42923, 10775, 44705, 16768, 43462
Alfa-Aesar: 39197, A19412, 19395
Anward: ANW-18171
Chembo Pharma: KB-200664...296 total

ref: mol2, SDF, SMILES, flexibase
1.82,4.67,-4.91,0,2,0, 116.16, 4
8022579
 
#50

Toronto Research Chemicals: P157270
Biocyc via PubChem: CPD66-43
Bovine Metabolome: BMDB11533
ChEBI: CHEBI:75455
ChEMBL12: CHEMBL1317070...19 total

ref: mol2, SDF, SMILES, flexibase
6.09,-0.33,-7.92,2,4,0, 330.509, 18

Similar to: 32840808, 32840811, 32840814, 34321417, 34321418, ... 7 in total.
85589520
 
#51

Biocyc via PubChem: CPD-13174
PubChem: 14731723
SureChEMBL: SCHEMBL12083352
ref: mol2, SDF, SMILES, flexibase
1.46,3.81,-14.46,2,5,0, 262.261, 4
hi: mol2, SDF, SMILES, flexibase
1.46,4.44,-53.78,1,5,-1, 261.253, 4
85589525
 
#52

Biocyc via PubChem: CPD-13174
PubChem: 14731723
SureChEMBL: SCHEMBL12083352
ref: mol2, SDF, SMILES, flexibase
1.46,3.76,-11.84,2,5,0, 262.261, 4
hi: mol2, SDF, SMILES, flexibase
1.46,4.53,-54.91,1,5,-1, 261.253, 4
5853948
 
#53

TCM Database @ Taiwan: 32785
Biocyc via PubChem: CPD-13286
ChEMBL19: CHEMBL1977780
PubChem: 5471312, 399492
ref: mol2, SDF, SMILES, flexibase
9.15,17.16,-2.41,1,1,0, 426.729, 12

Similar to: 15209451, 33831524, 33955611, 36461754, ... 9 in total.
4097017
 
#54

TCM Database @ Taiwan: tcm03_007080
Biocyc via PubChem: CPD-13303
KEGG via PubChem: C06079
KEGG-C via PubChem: C06079
PubChem: 56844124...8 total

ref: mol2, SDF, SMILES, flexibase
1.33,0.27,-18.57,0,6,0, 320.341, 3

Similar to: 5457775, 5457820, 14692788, 14692793, 14692799, ... 9 in total.
64622127
 
#55

Biocyc via PubChem: CPD-13215
ChEBI: CHEBI:62797, CHEBI:62783
IBM Patent Data: 135791388
Protein Databank: 2WS
PubChem: 10201852...8 total

ref: mol2, SDF, SMILES, flexibase
-4.57,-16.79,-15.09,8,13,0, 414.36, 4
33985288
 
#56

Biocyc via PubChem: CPD-13368
ChEBI: CHEBI:53153
Human Metabolome Database: HMDB59605
PubChem: 11090185, 6450190
SureChEMBL: SCHEMBL2831303...7 total

ref: mol2, SDF, SMILES, flexibase
8.39,16.91,-8.94,0,1,0, 376.584, 8

Similar to: 3870195, 4228262, 4430041, 17284924, 17284927, ... 9 in total.
1849758
 
#57

eMolecules: 481931
Molport: MolPort-002-534-147
TCM Database @ Taiwan: tcm03_000922, 30615, 34029
AKOS: AKOS005398189
Alfa-Aesar: B21457...41 total

ref: mol2, SDF, SMILES, flexibase
4.68,0.88,-1.76,1,1,0, 222.372, 4

Similar to: 5158849, 5767128, 5767141, 5767264, 5767272, ... 54 in total.
8860497
 
#58

Acros Organics: 33154
Cayman Chemical: 10681
Sigma Aldrich (Building Blocks): 43799|SIGMA
Toronto Research Chemicals: C262902
BindingDB.org: 50289523...28 total

ref: mol2, SDF, SMILES, flexibase
9.77,17.66,-6.98,3,4,0, 537.914, 30

Similar to: 16051948, 16051949, 32786364, 32786368, 40164304, ... 25 in total.
40164304
 
#59

Biocyc via PubChem: CPD66-41
Bovine Metabolome: BMDB00790
ChemDB: 3965767
HMDB Endogenous: HMDB00790
HMDB Food: HMDB00790...9 total

ref: mol2, SDF, SMILES, flexibase
9.77,19.41,-6.44,3,4,0, 537.914, 30

Similar to: 42875464, 43300238, 43300347, 44387293, 44405906, ... 9 in total.
32786339
 
#60

Biocyc via PubChem: CPD66-41
Bovine Metabolome: BMDB00790
HMDB Endogenous: HMDB00790
HMDB Food: HMDB00790
Human Metabolome Database: HMDB00790...8 total

ref: mol2, SDF, SMILES, flexibase
9.77,19.17,-7.29,3,4,0, 537.914, 30
32786343
 
#61

Biocyc via PubChem: CPD66-41
Bovine Metabolome: BMDB00790
HMDB Endogenous: HMDB00790
HMDB Food: HMDB00790
Human Metabolome Database: HMDB00790...8 total

ref: mol2, SDF, SMILES, flexibase
9.77,17.41,-7.12,3,4,0, 537.914, 30
8214701
 
#62

TCM Database @ Taiwan: tcm03_006595
Alfa-Aesar: A10922
Sigma Aldrich (Building Blocks): 615471|ALDRICH, T5888|SIGMA, 680842|ALDRICH, 425907|ALDRICH, T8127|SIGMA
Biocyc via PubChem: CPD66-35
Bovine Metabolome: BMDB05356...22 total

ref: mol2, SDF, SMILES, flexibase
10.67,38.95,-9.43,0,6,0, 807.339, 50
2101359
 
#63

eMolecules: 531184
Molport: MolPort-001-780-265
American Custom Chemicals Corp.: CHM0012931
BioBlocks: A3501/0148409
BioBlocks BB: ZERO/002864...42 total

ref: mol2, SDF, SMILES, flexibase
3.90,3.44,-5.11,0,1,0, 192.302, 5

Similar to: 5158126, 5158509, 5158511, 5158513, 5768009, ... 20 in total.
13522851
 
#64

BioSynth: W-201782
Sigma Aldrich (Building Blocks): S1404|SIGMA
Biocyc via PubChem: CPD-13242
ChEBI: CHEBI:1230
PubChem: 54215896...8 total

ref: mol2, SDF, SMILES, flexibase
-4.30,-14.62,-15.27,8,11,0, 342.297, 8

Similar to: 17130733, 17130735, 17130738, 17130741, 38243876, ... 6 in total.
87528520
 
#65

Biocyc via PubChem: CPD-13188
ChEBI: CHEBI:63259
KEGG via PubChem: C19966
KEGG-C via PubChem: C19966
PubChem: 52940204...5 total

ref: mol2, SDF, SMILES, flexibase
-4.91,-20.29,-18.12,10,15,0, 488.439, 6
14965604
 
#66

Biocyc via PubChem: CPD-13165
ChEBI: CHEBI:68645
IBM Patent Data: 136103589
KEGG via PubChem: C20424
KEGG-C via PubChem: C20424...9 total

ref: mol2, SDF, SMILES, flexibase
-2.51,-5.47,-11.92,4,7,0, 246.263, 2

Similar to: 38213173, 38583252, 38583254, 38792235, ... 4 in total.
24425833
 
#67

IBScreen Bioactives: Bio-0896
Toronto Research Chemicals: T237600, P225000, T735000
Biocyc via PubChem: CPD-13227
ChEBI: CHEBI:71404
ChEMBL19: CHEMBL1222017...8 total

ref: mol2, SDF, SMILES, flexibase
-5.57,-18.99,-37.57,11,19,0, 627.597, 10
85810504
 
#68

Biocyc via PubChem: CPD-13283
ChEBI: CHEBI:62457
KEGG via PubChem: C19820
KEGG-C via PubChem: C19820
PubChem: 53239772...7 total

ref: mol2, SDF, SMILES, flexibase
8.62,13.66,-1.73,1,1,0, 426.729, 3
49538669
 
#69

eMolecules: 6882445
Molport: MolPort-005-910-094
TCM Database @ Taiwan: 30878
IBScreen BuildingBlocks: BB_NC-00668
IBScreen NP: STOCK1N-70889...23 total

ref: mol2, SDF, SMILES, flexibase
5.01,8.6,-0.53,0,0,0, 204.357, 1
62227455
 
#70

Biocyc via PubChem: CPD66-27
PubChem: 14562950
ref: mol2, SDF, SMILES, flexibase
2.86,7.75,-8.62,1,3,0, 330.468, 1
518788
 
#71

Biocyc via PubChem: CPD66-27
PubChem: 14562950
ref: mol2, SDF, SMILES, flexibase
2.86,7.28,-5.89,1,3,0, 330.468, 1
2005854
 
#72

AK Scientific: X5132
Aldrich CPR: R277614|ALDRICH
Ark Pharm Building Blocks: AK149491
Chembo Pharma: KB-12607
Element Store BB: b2star-5077-67-8...37 total

ref: mol2, SDF, SMILES, flexibase
-0.27,-3.35,-15.46,1,2,0, 88.106, 2
12358664
 
#73

Molport: MolPort-006-117-511
AK Scientific: 5583AB
Alfa-Aesar: A10681
Amadis Chemical: A848877
American Custom Chemicals Corp.: CHM0020606...43 total

ref: mol2, SDF, SMILES, flexibase
0.58,0.13,-3.03,1,1,0, 72.107, 1
13544952
 
#74

Alfa-Aesar: A14652
American Custom Chemicals Corp.: CHM0010878
Anward: ANW-22246
Chembo Pharma: KB-33048
Element Store BB: b2star-1669-44-9...31 total

ref: mol2, SDF, SMILES, flexibase
2.56,5.76,-5.02,0,1,0, 126.199, 4
ref: mol2, SDF, SMILES, flexibase
2.56,5.73,-4.35,0,1,0, 126.199, 4

Similar to: 33821173, 34354562, 34566683, 35837261, ... 4 in total.
3814411
 
#75

ChemMol: 30102362, 30102351
American Custom Chemicals Corp.: CHM0026975
APIChem: AC-12618, AC-12630
BioSynth: W-107784
Chembo Pharma: KB-196525...67 total

ref: mol2, SDF, SMILES, flexibase
3.61,4.66,-3.33,2,2,0, 292.463, 0

Similar to: 4934429, 4934432, 4934434, 4934435, 4972803, ... 179 in total.
40164684
 
#76

eMolecules: 507100
Bachem: O-1180, O-1175
BioSynth: D-6000, D-6002
Cayman Chemical: 10008648
Sigma Aldrich (Building Blocks): D2636|SIGMA...41 total

ref: mol2, SDF, SMILES, flexibase
9.91,24.49,-8.34,1,5,0, 568.924, 34

Similar to: 40164686, 40164692, 40164700, 40164707, 40164738, ... 44 in total.
59745710
 
#77

Biocyc via PubChem: CPD-13149
ChEBI: CHEBI:62449
Collaborative Drug Discovery: 1029119
KEGG via PubChem: C19797
KEGG-C via PubChem: C19797...9 total

ref: mol2, SDF, SMILES, flexibase
9.26,20.55,-3.87,0,0,0, 400.65, 10
85431783
 
#78

Biocyc via PubChem: CPD66-40
ChemDB: 6045978
PubChem: 4110676
ref: mol2, SDF, SMILES, flexibase
9.81,17.75,-7.14,3,4,0, 539.93, 31
85431786
 
#79

Biocyc via PubChem: CPD66-40
ChemDB: 6045978
PubChem: 4110676
ref: mol2, SDF, SMILES, flexibase
9.81,19.5,-6.83,3,4,0, 539.93, 31
85431789
 
#80

Biocyc via PubChem: CPD66-40
ChemDB: 6045978
PubChem: 4110676
ref: mol2, SDF, SMILES, flexibase
9.81,19.43,-6.89,3,4,0, 539.93, 31
40165426
 
#81

Toronto Research Chemicals: C262910
Biocyc via PubChem: CPD66-40
Bovine Metabolome: BMDB11760
ChEBI: CHEBI:67042
ChemDB: 6045978...13 total

ref: mol2, SDF, SMILES, flexibase
9.81,17.74,-7.11,3,4,0, 539.93, 31

Similar to: 43066576, 43066580, 43066584, 43335090, 43552983, ... 7 in total.
391848
 
#82

ChemMol: 30100842, 44032398, 98000481
Acros Organics: 18377
AK Scientific: Q319
Alfa-Aesar: A13008
Angene Building Blocks: AGN-PC-0JKIQ2...62 total

ref: mol2, SDF, SMILES, flexibase
3.01,4.73,-6.91,1,2,0, 200.237, 3

Similar to: 6092516, 39285217, 39293617, 39297654, 39329865, ... 8 in total.
13543945
 
#83

Biocyc via PubChem: CPD-13290
PubChem: 52940183
ref: mol2, SDF, SMILES, flexibase
-3.71,-11.62,-11.56,6,9,0, 282.245, 2
4096678
 
#84

Vesino Industrial Co Ltd: VZ21702
Biocyc via PubChem: CPD66-25
ChemDB: 4574384
Collaborative Drug Discovery: 1033222
Human Metabolome Database: HMDB06768...6 total

ref: mol2, SDF, SMILES, flexibase
2.33,2.22,-13.02,0,3,0, 300.398, 1

Similar to: 5529981, 5530043, 8551765, 8551766, 8551767, ... 39 in total.
4096679
 
#85

Vesino Industrial Co Ltd: VZ21702
Biocyc via PubChem: CPD66-25
ChemDB: 4574384
Collaborative Drug Discovery: 1033222
Human Metabolome Database: HMDB06768...6 total

ref: mol2, SDF, SMILES, flexibase
2.33,2.33,-13.35,0,3,0, 300.398, 1

Similar to: 5529981, 5530043, 8551765, 8551766, 8551767, ... 39 in total.
968195
 
#86

Vesino Industrial Co Ltd: VZ21702
Biocyc via PubChem: CPD66-25
ChemDB: 4574384
Collaborative Drug Discovery: 1033222
Human Metabolome Database: HMDB06768...6 total

ref: mol2, SDF, SMILES, flexibase
2.33,2.22,-11.05,0,3,0, 300.398, 1

Similar to: 8551765, 8551766, 8551767, 8551768, 38539891, ... 33 in total.
4096680
 
#87

Vesino Industrial Co Ltd: VZ21702
Biocyc via PubChem: CPD66-25
ChemDB: 4574384
Collaborative Drug Discovery: 1033222
Human Metabolome Database: HMDB06768...6 total

ref: mol2, SDF, SMILES, flexibase
2.33,2.36,-13.69,0,3,0, 300.398, 1

Similar to: 5529981, 5530043, 8551765, 8551766, 8551767, ... 39 in total.
72177204
 
#88

Biocyc via PubChem: CPD-13288
ChEMBL19: CHEMBL1807486
PubChem: 56663291, 52940175
ref: mol2, SDF, SMILES, flexibase
1.47,-1.45,-13.82,4,6,0, 286.239, 1
hi: mol2, SDF, SMILES, flexibase
1.47,-0.68,-46.25,3,6,-1, 285.231, 1
85598793
 
#89

Biocyc via PubChem: CPD-13288
PubChem: 52940175
ref: mol2, SDF, SMILES, flexibase
1.47,-1.59,-15.53,4,6,0, 286.239, 1
hi: mol2, SDF, SMILES, flexibase
1.47,-0.82,-47.48,3,6,-1, 285.231, 1
135776
 
#90

eMolecules: 507553
Acros Organics: 40673
Alfa-Aesar: H27152
Chembo Pharma: KB-17847
Maybridge: BTB14373...12 total

ref: mol2, SDF, SMILES, flexibase
1.77,3.84,-4.03,0,2,0, 176.986, 0
16929553
 
#91

Biocyc via PubChem: CPD-13130
ChemDB: 5140399
PubChem: 278385, 54758641
ref: mol2, SDF, SMILES, flexibase
-2.04,-3.62,-14.54,3,5,0, 162.141, 4
mid: mol2, SDF, SMILES, flexibase
-2.04,-3.12,-50.01,2,5,-1, 161.133, 4
mid: mol2, SDF, SMILES, flexibase
-2.04,-2.76,-52.61,2,5,-1, 161.133, 4

Similar to: 16929549,
2013450
 
#92

TCM Database @ Taiwan: 43399, 31958
Alfa-Aesar: A18830
American Custom Chemicals Corp.: CCH0000405
Anward: ANW-25740
BOC Sciences BB: 2548-87-0...41 total

ref: mol2, SDF, SMILES, flexibase
3.34,2.29,-5.98,0,1,0, 126.199, 5

Similar to: 33820560,
5854136
 
#93

TCM Database @ Taiwan: tcm03_001892
Biocyc via PubChem: CPD-13281
PubChem: 472764, 52940171
ref: mol2, SDF, SMILES, flexibase
8.59,13.3,-1.32,1,1,0, 426.729, 4

Similar to: 5854141,
5854141
 
#94

TCM Database @ Taiwan: 35438
Biocyc via PubChem: CPD-13281
ChEMBL12: CHEMBL516097
ChEMBL19: CHEMBL516097
Collaborative Drug Discovery: 340753...9 total

ref: mol2, SDF, SMILES, flexibase
8.80,3.07,-1.41,1,1,0, 426.729, 4

Similar to: 5854144, 33830477, 33830479, 33830480, 34636827, ... 9 in total.
1850377
 
#95

Molport: MolPort-003-933-021
Bosche Scientific: P2643
Element Store BB: b2star-61949-76-6, b2star-61949-77-7, b2star-52645-53-1
KeyOrganics Bioactives: KS-5079
Mcule: MCULE-1256227237...111 total

ref: mol2, SDF, SMILES, flexibase
6.61,13.77,-6.43,0,3,0, 391.294, 7

Similar to: 5353971, 5759686, 5759951, 5761075, 5761320, ... 40 in total.
85575630
 
#96

Biocyc via PubChem: CPD-13205
ref: mol2, SDF, SMILES, flexibase
-5.69,-26.31,-21.38,14,21,0, 666.579, 14
85589528
 
#97

Biocyc via PubChem: CPD-13175
PubChem: 52940161
ref: mol2, SDF, SMILES, flexibase
1.52,6.61,-11.98,1,4,0, 246.262, 4
hi: mol2, SDF, SMILES, flexibase
1.52,7.24,-52.3,0,4,-1, 245.254, 4
85589533
 
#98

Biocyc via PubChem: CPD-13175
PubChem: 52940161
ref: mol2, SDF, SMILES, flexibase
1.52,6.56,-10.32,1,4,0, 246.262, 4
hi: mol2, SDF, SMILES, flexibase
1.52,7.33,-54.41,0,4,-1, 245.254, 4
1530799
 
#99

ChemMol: 44002262
AK Scientific: R319
American Custom Chemicals Corp.: PST0000323
Boerchem Pharmatech BB: BC203973
Bosche Scientific: M1590...94 total

ref: mol2, SDF, SMILES, flexibase
2.32,11.04,-17.77,0,6,0, 330.364, 11

Similar to: 1530800, 5760755, 5760775, 5835391, 5835417, ... 16 in total.
1530800
 
#100

ChemMol: 44002262
AK Scientific: R319
American Custom Chemicals Corp.: PST0000323
Boerchem Pharmatech BB: BC203973
Bosche Scientific: M1590...98 total

ref: mol2, SDF, SMILES, flexibase
2.32,11.16,-18.05,0,6,0, 330.364, 11

Similar to: 5760755, 5760775, 5835391, 5835417, 5860328, ... 16 in total.

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 = 760 ) limit 0,100

Smiles were