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16693711
 
#1

Element Store BB: b2star-905-96-4
Labotest: LT00453097
Sigma Aldrich (Building Blocks): 320684|ALDRICH
Tetrahedron Building Blocks: TS72056
TimTec: ST51007013...22 total

ref: mol2, SDF, SMILES, flexibase
1.24,11.98,-21.63,0,4,1, 333.411, 4

Similar to: 17378760, 31350786, 31350789, 31350791, 31350793, ... 8 in total.
38609386
 
#2

Ark Pharm Building Blocks: AK163302
Bide Pharmatech BB: BD115194
FineTech: FT-0622586
Molport BB: MolPort-006-112-743
Alfa Chemistry (Depleted): ACM26694699...17 total

ref: mol2, SDF, SMILES, flexibase
3.75,14.41,-12.32,2,5,0, 443.567, 8
4654969
 
#3

American Custom Chemicals Corp.: CHM0074265
BioSynth: W-204228
Cayman Chemical: 362152, 362162, 62160, 362160
Element Store BB: b2star-53847-30-6
Molport BB: MolPort-003-940-335...50 total

ref: mol2, SDF, SMILES, flexibase
5.45,11.89,-8.62,2,4,0, 378.553, 18

Similar to: 15261814, 36479527, 38423037, 38423038, ... 4 in total.
71789102
 
#4

ChEBI: CHEBI:52371
IBM Patent Data: 135912870, 136298974
Lipidomics: LMSP02020033
PubChem: 53262287, 57308637
ref: mol2, SDF, SMILES, flexibase
10.20,21.92,-7.27,4,5,0, 668.145, 39
71789101
 
#5

ChEBI: CHEBI:52371
IBM Patent Data: 135912870
Lipidomics: LMSP02020033
PubChem: 53759071, 53262287
ref: mol2, SDF, SMILES, flexibase
10.20,21.92,-7.61,4,5,0, 668.145, 39
1644079
 
#6

ChemMol: 30101139, 83601435, 44001096, 97800171
TCM Database @ Taiwan: 42943, tcm03_006137
Acros Organics: 12810
AK Scientific: L315
Alfa-Aesar: B25157...99 total

ref: mol2, SDF, SMILES, flexibase
2.91,1.72,-7.64,0,1,0, 156.184, 1

Similar to: 34223604, 34571188, 39263082,
1693280
 
#7

ChemMol: 44001100, 30100221
eMolecules: 529366
Molport: MolPort-000-871-184
Acros Organics: 12809
AK Scientific: X7020...130 total

ref: mol2, SDF, SMILES, flexibase
2.89,1.71,-6.68,0,1,0, 156.184, 1

Similar to: 34223604, 34457657, 39263082,
59155536
 
#8

ChEBI: CHEBI:52318
Collaborative Drug Discovery: 1028997
Lipidomics: LMPR0106240003
PubChem: 25229588
ref: mol2, SDF, SMILES, flexibase
7.80,13.26,-4.67,1,2,0, 442.728, 7
59155530
 
#9

ChEBI: CHEBI:52318
Collaborative Drug Discovery: 1028997
Lipidomics: LMPR0106240003
PubChem: 25229588
ref: mol2, SDF, SMILES, flexibase
7.80,13.26,-5.11,1,2,0, 442.728, 7
59155558
 
#10

Biocyc via PubChem: CPD-10263
ChEBI: CHEBI:52317
Collaborative Drug Discovery: 1028996
Lipidomics: LMPR0106240002
PubChem: 25229600...5 total

ref: mol2, SDF, SMILES, flexibase
8.73,15.38,-1.76,1,1,0, 426.729, 7
338231
 
#11

Specs NP (Depleted): AK-693/21141020
Biocyc via PubChem: CPD-4406
ChEBI: CHEBI:52127
ChEMBL19: CHEMBL2229451
ChemDB: 6424148...17 total

ref: mol2, SDF, SMILES, flexibase
3.33,-4.06,-11.06,2,5,0, 338.359, 0
1693315
 
#12

Scientific Exchange (make on demand): F-441508
Anward: ANW-24586
BioSynth: W-201895
BOC Sciences BB: 218-01-9
Element Store BB: b2star-1719-03-5...90 total

ref: mol2, SDF, SMILES, flexibase
5.46,1.6,-6.78,0,0,0, 228.294, 0
8294962
 
#13

ChemMol: 98000652, 1201694
eMolecules: 493827
Molport: MolPort-001-766-737, MolPort-001-794-555, MolPort-003-939-052
TCM Database @ Taiwan: 31373
Acros Organics: 41748...337 total

ref: mol2, SDF, SMILES, flexibase
0.09,0.24,-3.12,4,2,0, 108.144, 0
1661474
 
#14

Scientific Exchange (make on demand): F-441541
Acros Organics: 10525
Anward: ANW-32535
Ark Pharm Building Blocks: AK126488
BioSynth: W-203131...49 total

ref: mol2, SDF, SMILES, flexibase
5.46,1.66,-6.6,0,0,0, 228.294, 0
2004049
 
#15

Aldrich CPR: CDS001513|ALDRICH
Alfa-Aesar: A12400
Angene Building Blocks: AGN-PC-0JLB60
BioSynth: Q-100182
Molport BB: MolPort-006-113-372...22 total

ref: mol2, SDF, SMILES, flexibase
1.09,2.4,-3.73,0,1,0, 90.147, 1
622264
 
#16

Acros Organics: 44030
AK Scientific: 2090AB
Apollo Scientific Bioactives: BIP4355
Ark Pharm Building Blocks: AK114464
BePharm Building Blocks: B149234...74 total

ref: mol2, SDF, SMILES, flexibase
-3.00,13.2,-76.08,4,4,2, 414.597, 7

Similar to: 5162586, 31520340, 33753239, 34025355, ... 4 in total.
87495977
 
#17

ChEBI: CHEBI:51015
Protein Databank: FSC
ref: mol2, SDF, SMILES, flexibase
3.38,6.89,-13.97,4,12,0, 680.832, 14
4097304
 
#18

ChemMol: 44008309
American Custom Chemicals Corp.: API0000563
BePharm Building Blocks: B233823
BioSynth: W-108386
BOC Sciences BB: 127-31-1...54 total

ref: mol2, SDF, SMILES, flexibase
1.60,3.14,-15.59,3,5,0, 380.456, 2

Similar to: 6415395, 8534466, 8534469, 8535505, 8535508, ... 22 in total.
19796158
 
#19

Molport: MolPort-003-666-776
AK Scientific: O287
Apollo Scientific Bioactives: BIL2251
BioSynth: W-107092
BOC Sciences BB: 27833-64-3...104 total

ref: mol2, SDF, SMILES, flexibase
4.25,7.92,-8.16,0,4,0, 327.815, 1

Similar to: 32165435, 32232458, 34636169,
3921872
 
#20

ChemMol: 30111606, 97900692, 30113627
Active BioPharma: 1479
AK Scientific: O763
APIChem: AC-8064, AC-4696
BioSynth: Q-200778...99 total

ref: mol2, SDF, SMILES, flexibase
4.59,7.65,-4.99,3,3,0, 412.614, 5

Similar to: 3936584, 3939042, 4212295, 4654793, 5734624, ... 31 in total.
3814423
 
#21

ChemMol: 44001569, 30101087
American Custom Chemicals Corp.: API0002169
APIChem: AC-929
BioSynth: W-106262
BOC Sciences BB: 2098-66-0...70 total

ref: mol2, SDF, SMILES, flexibase
4.44,12.38,-17.52,0,4,0, 416.945, 3

Similar to: 3978019, 3978020, 3978021, 3978022, 4245706, ... 17 in total.
1586734
 
#22

eMolecules: 487115
Molport: MolPort-001-785-584
Scientific Exchange (make on demand): M-328710
AK Scientific: R112
Alfa-Aesar: A12494...92 total

ref: mol2, SDF, SMILES, flexibase
0.48,-0.25,-7.28,2,2,0, 87.122, 2
13520876
 
#23

Florida Heterocyclic Compounds: 11135
NCI Plated 2007: 203259
Biocyc via PubChem: PHENYLACETALDOXIME
ChEBI: CHEBI:50723
ChemDB: 4670499...17 total

ref: mol2, SDF, SMILES, flexibase
1.66,3.06,-5.22,1,2,0, 135.166, 2

Similar to: 33954854,
1666853
 
#24

ChemMol: 44003864, 30104298
Molport: MolPort-001-785-980
Acros Organics: 12717
Alfa-Aesar: L02459
Angene Building Blocks: AGN-PC-0BTPSP...115 total

ref: mol2, SDF, SMILES, flexibase
3.57,7.42,-3.56,0,0,0, 142.201, 0
1666852
 
#25

L99A non-binders: 1-METHYLNAPHTHALENE
Molport: MolPort-003-932-994
TCM Database @ Taiwan: tcm03_005775
Acros Organics: 12716
Alfa-Aesar: A15327...195 total

ref: mol2, SDF, SMILES, flexibase
3.55,7.3,-3.72,0,0,0, 142.201, 0
9224016
 
#26

ChemMol: 30101940, 97900455, 44003974
eMolecules: 591956
Molport: MolPort-021-783-267
Acros Organics: 39787
Active BioPharma: 955...131 total

ref: mol2, SDF, SMILES, flexibase
0.94,4.19,-16.01,1,4,0, 211.224, 1
hi: mol2, SDF, SMILES, flexibase
1.40,2.16,-43.19,0,4,-1, 210.216, 1

Similar to: 34618669, 34627676, 39384267, 39641362, ... 4 in total.
3831128
 
#27

ChemMol: 44002067, 30101595
Molport: MolPort-002-507-292, MolPort-002-518-698
Alinda: IBS-L0216364
American Custom Chemicals Corp.: API0003390
Anward: ANW-41472...159 total

ref: mol2, SDF, SMILES, flexibase
5.60,12.13,-10.13,1,3,0, 429.604, 2
ref: mol2, SDF, SMILES, flexibase
6.34,10.15,-7.73,2,3,0, 429.604, 2
lo: mol2, SDF, SMILES, flexibase
6.34,10.92,-70.79,3,3,0, 430.612, 2

Similar to: 7997292, 7997920, 7999098, 8660419, 8681718, ... 27 in total.
1187543
 
#28

ChemMol: 30108867, 44002328
eMolecules: 496094, 1971965
Scientific Exchange (make on demand): X-046427, X-046443
Acros Organics: 12550
AK Scientific: Q813...161 total

ref: mol2, SDF, SMILES, flexibase
-0.02,3.82,-17.6,1,2,0, 114.173, 0
4095478
 
#29

Sigma Aldrich (Building Blocks): D1523|SIGMA
Tetrahedron Building Blocks: TS81775
Toronto Research Chemicals: D310500
Biocyc via PubChem: CHITOBIOSE
ChEBI: CHEBI:50670...20 total

ref: mol2, SDF, SMILES, flexibase
-4.89,-13.91,-26.41,8,13,0, 424.403, 6

Similar to: 4095695, 12502968, 12502970, 12502972, 12502974, ... 35 in total.
13550562
 
#30

Biocyc via PubChem: CIS-N-METHYL-S-781314-TETRAHYDROPRO
ChEBI: CHEBI:50538, CHEBI:50537
KEGG via PubChem: C05318
KEGG-C via PubChem: C05318
PubChem: 11953853...10 total

ref: mol2, SDF, SMILES, flexibase
-0.47,11.75,-32.46,0,1,1, 250.365, 0

Similar to: 30725569, 38227502, 38227504,
40165396
 
#31

Biocyc via PubChem: CPD-10481
Bovine Metabolome: BMDB11644
ChEBI: CHEBI:50518, CHEBI:50517
Collaborative Drug Discovery: 1032868, 1032857, 1032867
Food Database: FDB028340...21 total

ref: mol2, SDF, SMILES, flexibase
5.29,6.59,-4.77,3,3,0, 418.662, 5

Similar to: 34651730, 34651732, 2128192, 2128193, 4096158, ... 11 in total.
1509324
 
#32

AKOS: AKOS015854888
Alfa-Aesar: H55773
Amadis Chemical: A845099
Chembo Pharma: KB-46963
Element Store BB: b2star-947-73-9...25 total

ref: mol2, SDF, SMILES, flexibase
3.71,-0.37,-6.26,2,1,0, 193.249, 0

Similar to: 3660789, 5162899, 5162901, 5935212, 5935236, ... 9 in total.
1673028
 
#33

ChemMol: 30100596, 44010227, 1202542, 98000524
Molport: MolPort-000-871-485
Scientific Exchange (make on demand): M-142713
AK Scientific: 8050AB, I974
AKOS: AKOS000119159...231 total

ref: mol2, SDF, SMILES, flexibase
2.58,4.72,-4.41,2,1,0, 143.189, 0

Similar to: 39119022,
4655218
 
#34

Biocyc via PubChem: 3-HYDROXYAMINOPHENOL
ChEBI: CHEBI:50446
KEGG via PubChem: C14602
KEGG-C via PubChem: C14602
PubChem: 5460445...7 total

ref: mol2, SDF, SMILES, flexibase
0.97,-3.14,-6.59,3,3,0, 125.127, 1
30725569
 
#35

AKOS BB (make-on-demand): AKOS015896712
Biocyc via PubChem: S-781314-TETRAHYDROPROTOBERBERINE
ChEBI: CHEBI:50400, CHEBI:35611
ChemDB: 7609682
KEGG via PubChem: C05204...15 total

ref: mol2, SDF, SMILES, flexibase
3.31,8.28,-4.05,0,1,0, 235.33, 0

Similar to: 31350177, 6117235, 13550562,
391976
 
#36

TCM Database @ Taiwan: 31193
FineTech: FT-0614181
Indofine: T-415
Labotest: LT03382984
Mcule: MCULE-7951276168...33 total

ref: mol2, SDF, SMILES, flexibase
2.07,-3.11,-13.08,3,5,0, 270.24, 1
4102270
 
#37

Biocyc via PubChem: DIHYDROMETHANOPHENAZINE
ChEBI: CHEBI:50375
KEGG via PubChem: C11904
KEGG-C via PubChem: C11904
PubChem: 5281993...5 total

ref: mol2, SDF, SMILES, flexibase
10.84,3.48,-10.7,2,3,0, 540.836, 16
4102269
 
#38

Biocyc via PubChem: DIHYDROMETHANOPHENAZINE
ChEBI: CHEBI:50375
ChemDB: 7548742
KEGG via PubChem: C11904
KEGG-C via PubChem: C11904...6 total

ref: mol2, SDF, SMILES, flexibase
10.84,3.44,-10.72,2,3,0, 540.836, 16
3861806
 
#39

ChemMol: 44002002, 30101274
eMolecules: 531049
TCM Database @ Taiwan: tcm03_006957
Acros Organics: 22841
Aldrich CPR: S284386|ALDRICH...174 total

ref: mol2, SDF, SMILES, flexibase
1.32,4.95,-16.81,1,8,0, 414.41, 4

Similar to: 4098919, 4098920, 4475321, 11682059, 16969582, ... 13 in total.
13548282
 
#40

ChEBI: CHEBI:50256, CHEBI:50254
PubChem: 21627866, 58265155, 18639622, 21145993, 69507775, 15560231, 22814147
SureChEMBL: SCHEMBL7441674, SCHEMBL902437, SCHEMBL4172277, SCHEMBL5620154
ref: mol2, SDF, SMILES, flexibase
-2.12,-10.73,-8.18,5,6,0, 180.156, 2
1626980
 
#41

ChEBI: CHEBI:50246
ChemDB: 5098880
KEGG via PubChem: C18019
KEGG-C via PubChem: C18019
PubChem: 262800...5 total

ref: mol2, SDF, SMILES, flexibase
1.52,3.96,-5.92,1,2,0, 168.236, 1

Similar to: 4102276, 4958420, 32211770, 32211773, 32211777, ... 8 in total.
4102276
 
#42

NCI Plated 2007: 96747
Biocyc via PubChem: CPD-10057
ChEBI: CHEBI:50246, CHEBI:38249
ChemDB: 5098880
Collaborative Drug Discovery: 1028395...16 total

ref: mol2, SDF, SMILES, flexibase
1.52,2.92,-3.93,1,2,0, 168.236, 1

Similar to: 4958420, 32211770, 32211773, 32211777, 34545654, ... 9 in total.
968027
 
#43

Biocyc via PubChem: CPD-10058
ChEBI: CHEBI:50245, CHEBI:50246
ChemDB: 5098880
KEGG via PubChem: C19083, C18019
KEGG-C via PubChem: C19083...10 total

ref: mol2, SDF, SMILES, flexibase
1.52,2.96,-3.89,1,2,0, 168.236, 1

Similar to: 4102276, 4958420, 32211770, 32211773, 32211777, ... 8 in total.
4958420
 
#44

ChEBI: CHEBI:50246
ChemDB: 5098880
KEGG via PubChem: C18019
KEGG-C via PubChem: C18019
PubChem: 262800...6 total

ref: mol2, SDF, SMILES, flexibase
1.52,3.95,-6.25,1,2,0, 168.236, 1

Similar to: 32211770, 32211773, 32211777, 34545654, 34622176, ... 9 in total.
967801
 
#45

TCM Database @ Taiwan: 29634, tcm03_002310
AK Scientific: 9295AB
American Custom Chemicals Corp.: FFG0000054
Ark Pharm Building Blocks: AK109608
BePharm Building Blocks: B125028...37 total

ref: mol2, SDF, SMILES, flexibase
2.65,-0.21,-1.95,1,1,0, 154.253, 1

Similar to: 4097366, 4099107, 4099111, 5158346, 5158403, ... 33 in total.
967812
 
#46

AK Scientific: 9295AB
Ark Pharm Building Blocks: AK109608
BePharm Building Blocks: B125028
Chembo Pharma: KB-231544
FineTech: FT-0624953...31 total

ref: mol2, SDF, SMILES, flexibase
2.65,-0.13,-2.22,1,1,0, 154.253, 1

Similar to: 4097366, 4099107, 4099111, 5158346, 5158403, ... 38 in total.
967811
 
#47

Biocyc via PubChem: CPD-10031
ChEBI: CHEBI:50232
Collaborative Drug Discovery: 1028389
Food Database: FDB004797
KEGG via PubChem: C11400...11 total

ref: mol2, SDF, SMILES, flexibase
2.65,-0.25,-1.98,1,1,0, 154.253, 1

Similar to: 32227282, 32227284, 32227286, 32227288, 38265803, ... 10 in total.
33955641
 
#48

Element Store BB: b2star-68-26-8
ChEBI: CHEBI:50211
ChemDB: 3969039
DrugBank-approved: DB00162
DrugBank-nutriceuticals: DB00162...32 total

ref: mol2, SDF, SMILES, flexibase
5.92,9.81,-3.68,1,1,0, 286.459, 5

Similar to: 34431188, 34457678, 34457679, 34521722, 36469003, ... 17 in total.
12484934
 
#49

Element Store BB: b2star-68-26-8
ChEBI: CHEBI:50211
ChemDB: 3969039
DrugBank-approved: DB00162
DrugBank-nutriceuticals: DB00162...30 total

ref: mol2, SDF, SMILES, flexibase
5.92,9.03,-3.09,1,1,0, 286.459, 5

Similar to: 12484942, 12496764, 12496767, 12496774, 22061499, ... 31 in total.
8637880
 
#50

Element Store BB: b2star-68-26-8
ChEBI: CHEBI:50211
ChemDB: 3969039
DrugBank-approved: DB00162
DrugBank-nutriceuticals: DB00162...30 total

ref: mol2, SDF, SMILES, flexibase
5.92,1.57,-3.3,1,1,0, 286.459, 5

Similar to: 11592544, 12484934, 12484942, 12496764, 12496767, ... 29 in total.
38657182
 
#51

Element Store BB: b2star-68-26-8
ChEBI: CHEBI:50211
ChemDB: 3969039
DrugBank-approved: DB00162
DrugBank-nutriceuticals: DB00162...29 total

ref: mol2, SDF, SMILES, flexibase
5.92,9.07,-2.89,1,1,0, 286.459, 5

Similar to: 36469003, 36469004, 34457678, 34457679, 34521722, ... 7 in total.
332561
 
#52

ChemMol: 98000360, 1036903, 30106343, 44005284, 1203424
eMolecules: 486855
Molport: MolPort-001-791-809
Scientific Exchange (make on demand): F-416729
Acorn PharmaTech: ACN-S002722...74 total

ref: mol2, SDF, SMILES, flexibase
0.96,0.5,-11.29,2,3,0, 138.122, 1

Similar to: 34578645, 38220408,
4081043
 
#53

Molport: MolPort-002-525-476
American Custom Chemicals Corp.: SHG0000527, SHG0000071, SHG0000774
IBScreen NP: STOCK1N-51634
Mcule: MCULE-8579431063
Sigma Aldrich (Building Blocks): P8887|SIGMA...73 total

ref: mol2, SDF, SMILES, flexibase
4.18,8.25,-5.76,1,2,0, 318.501, 1

Similar to: 1041148, 1320121, 2539627, 3800039, 3824281, ... 9 in total.
895828
 
#54

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,
4202501
 
#55

ChemMol: 44007675, 96705382
Ark Pharm Building Blocks: AK151203, AK-32254
Chembo Pharma: KB-58655
ChemFuture PharmTech: CFP5007
Element Store BB: b2star-684-93-5...44 total

ref: mol2, SDF, SMILES, flexibase
-0.58,-2.38,-4.89,2,5,0, 103.081, 1
901039
 
#56

CCP W191G binders: MFCD00005183
ChemMol: 83602367, 44016455
eMolecules: 514577
Acros Organics: 12202, 30187, 18898, 39674
AK Scientific: 7275AA...1024 total

ref: mol2, SDF, SMILES, flexibase
-0.07,2.14,-6.64,1,2,0, 68.079, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,2.68,-31.31,2,2,1, 69.087, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,3.75,-4.16,2,2,0, 69.087, 0
967596
 
#57

TCM Database @ Taiwan: 26486, 28443
Element Store BB: b2star-546-80-5
NCI Plated 2007: 67392
ChEBI: CHEBI:50040, CHEBI:50043
ChemDB: 6683634...19 total

ref: mol2, SDF, SMILES, flexibase
2.16,1.94,-3.56,0,1,0, 152.237, 1

Similar to: 4098408, 5719078, 5761276, 5761501, 5765987, ... 34 in total.
967582
 
#58

TCM Database @ Taiwan: 25905, tcm03_006893
Acros Organics: 15032
AK Scientific: I943
AKOS: AKOS004119987
American Custom Chemicals Corp.: FFG0000076...91 total

ref: mol2, SDF, SMILES, flexibase
3.33,2.23,-0.43,0,0,0, 136.238, 0
1530385
 
#59

Molport: MolPort-002-512-433
TCM Database @ Taiwan: 26491
Acros Organics: 15032
AK Scientific: I943
AKOS: AKOS004119987...114 total

ref: mol2, SDF, SMILES, flexibase
3.33,2.24,-0.43,0,0,0, 136.238, 0
391973
 
#60

Alfa-Aesar: L02132
Anward: ANW-15972
Ark Pharm Building Blocks: AK-53713
BePharm Building Blocks: B53638
BOC Sciences BB: 1198-60-3...62 total

ref: mol2, SDF, SMILES, flexibase
3.90,6.02,-0.75,0,0,0, 181.449, 0
31372704
 
#61

ChEBI: CHEBI:49809
ChEMBL12: CHEMBL1235171
ChemDB: 6916210
DrugBank-experimental: DB08373
Protein Databank: PCB...6 total

ref: mol2, SDF, SMILES, flexibase
4.77,4.81,-16.43,0,4,0, 448.176, 3
4521548
 
#62

ChemMol: 44034041
AK Scientific: X4910
AKOS: AKOS015839803
Alfa-Aesar: L02161
Angene Building Blocks: AGN-PC-0JKDHB...92 total

ref: mol2, SDF, SMILES, flexibase
-1.97,-2.68,-13.57,2,7,0, 282.333, 16

Similar to: 1577245, 1580161, 1591820, 1600621, 1632619, ... 9 in total.
2047743
 
#63

AK Scientific: Y0273, SYN1061
Capot Chemical: 22476
Molport BB: MolPort-006-168-472
Ryan Scientific BB: 048-08200
Selleck Chemicals: S7269...27 total

ref: mol2, SDF, SMILES, flexibase
5.71,14.64,-13.18,1,5,0, 443.359, 4
19632614
 
#64

ChemMol: 30107526, 2100007, 97900109, 44005989
Molport: MolPort-020-007-837
Active BioPharma: 190
AK Scientific: X5007, H018
AKOS: AKOS000280752...179 total

ref: mol2, SDF, SMILES, flexibase
4.19,8.75,-11.24,1,7,0, 446.91, 8
mid: mol2, SDF, SMILES, flexibase
3.93,9.92,-78.3,3,7,2, 448.926, 7

Similar to: 34365256, 34395040, 35920842, 38432165, 38733532, ... 6 in total.
8220828
 
#65

Alfa-Aesar: L10179
Chembo Pharma: KB-21112
MedChem Express: HY-B1010
MicroSource Pharmakon: 01505434
MicroSource US Drugs: 01505434...40 total

ref: mol2, SDF, SMILES, flexibase
2.56,3.87,-1.64,0,0,0, 197.381, 1

Similar to: 8214397,
1690956
 
#66

ChemMol: 1032358, 1033948, 1033661, 96707524
eMolecules: 475962
Molport: MolPort-001-783-219
Scientific Exchange: LK-300
Scientific Exchange (make on demand): F-415629...146 total

ref: mol2, SDF, SMILES, flexibase
2.37,3.08,-3.47,1,1,0, 122.167, 1

Similar to: 34478674,
6427
 
#67

ChemMol: 30100528, 97900317
Scientific Exchange (make on demand): M-981991
Active BioPharma: 621
AKOS: AKOS003367969
APIChem: AC-10561...197 total

ref: mol2, SDF, SMILES, flexibase
2.74,6.91,-8.26,0,3,0, 284.746, 1
lo: mol2, SDF, SMILES, flexibase
2.74,7.78,-30.37,1,3,1, 285.754, 1

Similar to: 32266158, 32266159, 32267505,
2043455
 
#68

AKOS: AKOS010094476
Angene Building Blocks: AGN-PC-0JRC3O
Anward: ANW-65390
BePharm Building Blocks: B234337
Chembo Pharma: KB-21666...24 total

ref: mol2, SDF, SMILES, flexibase
0.79,-1.86,-4.06,1,1,0, 136.976, 1
2047799
 
#69

ChEBI: CHEBI:49512
ChEMBL12: CHEMBL1231432
ChemDB: 6914242
DrugBank-experimental: DB01925
Protein Databank: BP3...7 total

ref: mol2, SDF, SMILES, flexibase
3.60,-1.78,-7.98,2,2,0, 220.655, 1

Similar to: 6092479, 32236201, 38284087,
2047793
 
#70

ChEBI: CHEBI:49509
ChEMBL12: CHEMBL1231435
ChemDB: 6914244
DrugBank-experimental: DB03259
Protein Databank: BP6...7 total

ref: mol2, SDF, SMILES, flexibase
3.86,-1.95,-7.46,2,2,0, 255.1, 1

Similar to: 6092185, 6092479, 38284087, 39303362, ... 4 in total.
4172334
 
#71

American Custom Chemicals Corp.: API0001408
BioSynth: Q-101391
BOC Sciences BB: 24356-94-3
Bosche Scientific: A6402
Capot Chemical: 17493...20 total

ref: mol2, SDF, SMILES, flexibase
5.05,1.72,-10.36,0,4,0, 448.603, 2

Similar to: 4896560, 4896561, 4896562, 4897111, 4897112, ... 29 in total.
56874912
 
#72

Biocyc via PubChem: CPD-9905
ChEBI: CHEBI:49195
Collaborative Drug Discovery: 1028754
KEGG via PubChem: C18016
KEGG-C via PubChem: C18016...8 total

ref: mol2, SDF, SMILES, flexibase
2.60,7.95,-10.78,1,3,0, 316.441, 1
6067329
 
#73

Biocyc via PubChem: CPD-7092
ChEBI: CHEBI:49191
ChemDB: 7646381
Collaborative Drug Discovery: 1028753
Food Database: FDB015686...15 total

ref: mol2, SDF, SMILES, flexibase
2.41,9.8,-9.62,0,3,0, 314.425, 1
4095719
 
#74

eMolecules: 44843902
Molport: MolPort-001-740-423
TCM Database @ Taiwan: tcm03_008937, 32115
UEFS Natural Products: uefs-319
AK Scientific: W2289...29 total

ref: mol2, SDF, SMILES, flexibase
1.52,1.68,-7.79,2,3,0, 224.3, 2

Similar to: 4096338, 4096339, 4096340, 31970415, 31970417, ... 21 in total.
4544633
 
#75

Apollo Scientific: PC7303, PC7309, PC7306
BioSynth: W-202284
Molport BB: MolPort-039-014-027
Ryan Scientific: 107-65853
Sigma Aldrich (Building Blocks): F5006|SIGMA...47 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-9.52,-10.04,4,5,0, 182.147, 1

Similar to: 4544634, 5829825, 5829934, 5830367, 5830410, ... 43 in total.
4255901
 
#76

Apollo Scientific: PC7309, PC7306, PC7303
BioSynth: W-202284
Molport BB: MolPort-039-014-027
Ryan Scientific: 107-65853
Tetrahedron Building Blocks: TS14908...19 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-9.32,-7.72,4,5,0, 182.147, 1

Similar to: 4329329, 4329330, 4329335, 4544630, 4544631, ... 37 in total.
4329329
 
#77

Anward: ANW-26689
BioSynth: W-202925, W-203627
Ryan Scientific: 107-65848
Sequoia Research Products: 51146-53-3
Tetrahedron Building Blocks: TS48201...20 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-7.55,-9.08,4,5,0, 182.147, 1

Similar to: 4329330, 4329335, 4544630, 4544631, 4544633, ... 37 in total.
4329330
 
#78

Anward: ANW-26689
BioSynth: W-202925, W-203627
Ryan Scientific: 107-65848
Sequoia Research Products: 51146-53-3
Tetrahedron Building Blocks: TS48201...17 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-7.46,-6.87,4,5,0, 182.147, 1

Similar to: 4329335, 4544630, 4544631, 4544633, 4544634, ... 40 in total.
3809846
 
#79

Bosche Scientific: F8272
Fluorochem: 009448
ChEBI: CHEBI:49130, CHEBI:49126, CHEBI:31617, CHEBI:49132
ChEMBL DrugStore: CHEMBL1086863
ChEMBL12: CHEMBL1086863...32 total

ref: mol2, SDF, SMILES, flexibase
-1.93,-9.3,-6.96,4,5,0, 182.147, 1

Similar to: 4255901, 4329329, 4329330, 4329335, 4544630, ... 33 in total.
895934
 
#80

ChemMol: 30106595, 44005439
eMolecules: 530624
L99A/M102Q binders: 2-PHENYLETHANOL
Molport: MolPort-000-872-041
TCM Database @ Taiwan: tcm03_000856...233 total

ref: mol2, SDF, SMILES, flexibase
1.49,2.6,-3.48,1,1,0, 122.167, 2

Similar to: 4072081,
3875479
 
#81

ChemMol: 44009567
Molport: MolPort-001-783-759
AKOS: AKOS000119168
BioSynth: W-109044
Element Store BB: b2star-75-87-6...93 total

ref: mol2, SDF, SMILES, flexibase
1.98,3.02,-3.89,0,1,0, 147.388, 1

Similar to: 4404565,
2047027
 
#82

ChEBI: CHEBI:30265, CHEBI:48790
ChEMBL12: CHEMBL1231741
ChemDB: 6914367
DrugBank-experimental: DB07552
Protein Databank: CET...8 total

ref: mol2, SDF, SMILES, flexibase
2.97,7.88,-9.76,2,6,0, 254.725, 5
2047035
 
#83

ChEBI: CHEBI:30265, CHEBI:48786
ChEMBL12: CHEMBL1231725
ChemDB: 6914367
DrugBank-experimental: DB07551
Protein Databank: CEB...8 total

ref: mol2, SDF, SMILES, flexibase
2.97,-1.02,-9.74,2,6,0, 254.725, 5
1531621
 
#84

TCM Database @ Taiwan: tcm03_006761, 44209, 28446, tcm03_005646
AK Scientific: 8103AB
Ark Pharm Building Blocks: AK110381
BePharm Building Blocks: B225699
Chembo Pharma: KB-236425...40 total

ref: mol2, SDF, SMILES, flexibase
3.58,2.53,-0.8,0,0,0, 136.238, 1

Similar to: 1532247,
1532247
 
#85

AK Scientific: 8103AB
Ark Pharm Building Blocks: AK110381
BePharm Building Blocks: B225699
Chembo Pharma: KB-236425
Molport BB: MolPort-006-111-816...35 total

ref: mol2, SDF, SMILES, flexibase
3.58,2.53,-0.8,0,0,0, 136.238, 1

Similar to: 1531621,
3861737
 
#86

ChemMol: 44002183, 30101752
TCM Database @ Taiwan: tcm03_007824
Acros Organics: 22596
APIChem: AC-11890
Boerchem Pharmatech BB: BC203682...34 total

ref: mol2, SDF, SMILES, flexibase
-2.78,-11.75,-7.84,5,6,0, 180.156, 1

Similar to: 4097154, 4097155, 4228313, 34611647, 34611649, ... 7 in total.
1532739
 
#87

TCM Database @ Taiwan: tcm03_003149
Acros Organics: 22596
J&K Chemical: A01417137, A01802193
Sigma Aldrich (Building Blocks): 587613|ALDRICH
TCI: S0066...33 total

ref: mol2, SDF, SMILES, flexibase
-2.78,-10.53,-9,5,6,0, 180.156, 1

Similar to: 1532750, 3830878, 3830879, 3861737, 4097154, ... 13 in total.
12362955
 
#88

ChemMol: 30116764, 44011695, 83603119, 97602749
eMolecules: 26753492, 1971714, 26917926
Molport: MolPort-002-945-319, MolPort-000-004-313, MolPort-002-319-290
Acros Organics: 42633
AKOS: AKOS001031795...97 total

ref: mol2, SDF, SMILES, flexibase
1.14,2.39,-5.27,1,2,0, 166.22, 0

Similar to: 12409058, 34589404, 39246242, 39246245, 39246247, ... 6 in total.
2567934
 
#89

ChemMol: 30100814
eMolecules: 475326
Scientific Exchange (make on demand): M-148042
Acros Organics: 15603
AK Scientific: I915...119 total

ref: mol2, SDF, SMILES, flexibase
1.44,2.31,-8.58,1,3,0, 166.176, 3
hi: mol2, SDF, SMILES, flexibase
1.44,3.24,-46.72,0,3,-1, 165.168, 3

Similar to: 34559270, 34591420, 39372261,
901534
 
#90

American Custom Chemicals Corp.: CCH0006843
Angene Building Blocks: AGN-PC-0RB5SA
Ark Pharm Building Blocks: AK104149, AK-84131
BioSynth: W-106259
Element Store BB: b2star-91739-72-9...27 total

ref: mol2, SDF, SMILES, flexibase
1.64,1.51,-6.09,2,2,0, 172.268, 1

Similar to: 16028008, 16028010, 32211256, 32211260, 32211262, ... 10 in total.
28630750
 
#91

American Custom Chemicals Corp.: CCH0006843
Angene Building Blocks: AGN-PC-0RB5SA
Ark Pharm Building Blocks: AK-84131, AK104149
BioSynth: W-106259
Element Store BB: b2star-91739-72-9...40 total

ref: mol2, SDF, SMILES, flexibase
1.64,1.73,-6.08,2,2,0, 172.268, 1

Similar to: 32211256, 32211260, 32211262, 32211266, 32225909, ... 10 in total.
2556885
 
#92

Aldrich CPR: R751898|ALDRICH, CDS000143|ALDRICH
American Custom Chemicals Corp.: CCH0006843
Ark Pharm Building Blocks: AK104149
BioSynth: W-106259
Element Store BB: b2star-91739-72-9...33 total

ref: mol2, SDF, SMILES, flexibase
1.64,2.4,-3.22,2,2,0, 172.268, 1

Similar to: 16028008, 16028010, 32211256, 32211260, 32211262, ... 10 in total.
4095951
 
#93

American Custom Chemicals Corp.: CCH0006843
Ark Pharm Building Blocks: AK104149
BioSynth: W-106259
Element Store BB: b2star-91739-72-9
Mcule: MCULE-7074521102...32 total

ref: mol2, SDF, SMILES, flexibase
1.64,-1.49,-2.88,2,2,0, 172.268, 1

Similar to: 16028008, 16028010, 32211256, 32211260, 32211262, ... 11 in total.
1532049
 
#94

AK Scientific: 7541AB, K318
AKOS: AKOS003628599
Aldrich CPR: CDS000558|ALDRICH, S960071|ALDRICH
Alfa-Aesar: A17718
Anward: ANW-32731...312 total

ref: mol2, SDF, SMILES, flexibase
-3.50,-9.11,-15.86,5,6,0, 180.156, 5

Similar to: 2508246, 2516866, 2575046, 4095647, 4095649, ... 15 in total.
4096948
 
#95

ChEBI: CHEBI:48026, CHEBI:25882
ChemDB: 6917606
Collaborative Drug Discovery: 1027932
KEGG via PubChem: C05911
KEGG-C via PubChem: C05911...11 total

ref: mol2, SDF, SMILES, flexibase
1.34,-7.1,-14.65,5,7,0, 304.254, 1

Similar to: 26637848, 26637852, 58116, 58117, 39091, ... 9 in total.
15951
 
#96

ChemMol: 97900487, 44004257, 30104797
Molport: MolPort-002-348-163
Active BioPharma: 1065
AK Scientific: K231
AKOS: AKOS005066313...74 total

ref: mol2, SDF, SMILES, flexibase
0.69,5.63,-19.04,0,4,0, 219.24, 2

Similar to: 25050177, 25068729, 25070490, 25073354, 25088219, ... 9 in total.
1303441
 
#97

ChemMol: 30103503
AKOS: AKOS015896924
American Custom Chemicals Corp.: NUC0002199, NUC0000577
APIChem: AC-8204
Ark Pharm Building Blocks: AK-72796...58 total

ref: mol2, SDF, SMILES, flexibase
-1.27,-4.33,-21.81,4,7,0, 241.247, 2

Similar to: 2040318, 3871149, 3871150, 6091147, 6425448, ... 31 in total.
30725898
 
#98

Biocyc via PubChem: CPD-11764
ChEBI: CHEBI:47858
ChemDB: 6917743
Fluorochem (Depleted): 403930
IBM Patent Data: 136150167...46 total

ref: mol2, SDF, SMILES, flexibase
1.09,1.75,-2.71,0,1,0, 83.134, 0

Similar to: 896065,
4215541
 
#99

TCM Database @ Taiwan: 47214, 25820
Acros Organics: 42105
FineTech: FT-0624504
Sigma Aldrich (Building Blocks): T2028|SIGMA, 47784|SUPELCO
Toronto Research Chemicals: T526152...33 total

ref: mol2, SDF, SMILES, flexibase
8.60,14.65,-4.24,1,2,0, 402.663, 12

Similar to: 5273916, 34390739, 34390740, 34390741, 34390742, ... 7 in total.
3875985
 
#100

TCM Database @ Taiwan: 25818, 47215
Ark Pharm Building Blocks: AK136212
Chembo Pharma: KB-209780
Toronto Research Chemicals: T526130, T526132
Biocyc via PubChem: BETA-TOCOPHEROL...35 total

ref: mol2, SDF, SMILES, flexibase
9.67,2.67,-4.53,1,2,0, 416.69, 12

Similar to: 4095858, 5765114, 5765115, 5921400, 9213625, ... 46 in total.

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 = 463 ) limit 0,100

Smiles were