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56897528
 
#1

Acros Organics: 34695
BioSynth: W-109413
ChEMBL19: CHEMBL2355383
ChemDB: 6687447
Collaborative Drug Discovery: 1352231...24 total

ref: mol2, SDF, SMILES, flexibase
7.65,12.42,-6.87,1,3,0, 328.537, 19

Similar to: 38234365,
19230144
 
#2

eMolecules: 492910, 3335113
Molport: MolPort-004-068-212
Scientific Exchange (make on demand): M-179445
AKOS: AKOS000120320
Ark Pharm Building Blocks: AK144381...80 total

ref: mol2, SDF, SMILES, flexibase
3.30,7.68,-2.95,1,1,0, 211.308, 5

Similar to: 1561822,
4213126
 
#3

AK Scientific: X2087
Ark Pharm Building Blocks: AK122202
BOC Sciences BB: 221093-41-0
Cayman Chemical: 10006484
Chembo Pharma: KB-277511...40 total

ref: mol2, SDF, SMILES, flexibase
2.51,2.81,-7.02,3,3,0, 288.387, 0

Similar to: 585979, 1736208, 2545080, 3201932, 3815418, ... 7 in total.
32785907
 
#4

Anward: ANW-16221
Chembo Pharma: KB-225990
Tractus: TRA0008794, TRA0144076
BMRB via PubChem: bmse000484
ChemDB: 6682516...35 total

ref: mol2, SDF, SMILES, flexibase
9.62,21.59,-0.82,0,0,0, 410.73, 15

Similar to: 6920409,
32785909
 
#5

Anward: ANW-16221
Chembo Pharma: KB-225990
Tractus: TRA0008794, TRA0144076
BMRB via PubChem: bmse000484
ChemDB: 6682516...44 total

ref: mol2, SDF, SMILES, flexibase
9.62,21.67,-1.04,0,0,0, 410.73, 15

Similar to: 6920409,
6920409
 
#6

Anward: ANW-16221
Chembo Pharma: KB-225990
Indofine: 027114
Tractus: TRA0008794, TRA0144076
BMRB via PubChem: bmse000484...49 total

ref: mol2, SDF, SMILES, flexibase
9.62,21.67,-1.06,0,0,0, 410.73, 15

Similar to: 14880577, 32785907, 32785909, 59200290, 59206241, ... 9 in total.
6845904
 
#7

TCM Database @ Taiwan: tcm03_007889, 27103
Acros Organics: 20747
AK Scientific: 1977AC
Alfa-Aesar: B20944
American Custom Chemicals Corp.: API0004232...116 total

ref: mol2, SDF, SMILES, flexibase
9.62,21.69,-1.09,0,0,0, 410.73, 15

Similar to: 6920409, 1531533,
1569224
 
#8

AK Scientific: V2461
Tetrahedron Building Blocks: TS58727
Toronto Research Chemicals: P754502, P754500
ChEMBL DrugStore: CHEMBL2104588
ChEMBL19: CHEMBL2104588...15 total

ref: mol2, SDF, SMILES, flexibase
1.74,2.66,-19.03,2,6,0, 297.294, 5
2041376
 
#9

AKOS BB (make-on-demand): AKOS015903057
ChEBI: CHEBI:38677
ChEMBL12: CHEMBL1525287
ChEMBL19: CHEMBL1525287
ChemDB: 6684852...16 total

ref: mol2, SDF, SMILES, flexibase
2.36,5.88,-17.77,0,6,0, 325.348, 6

Similar to: 3638659, 3638971, 3638975, 3638977, 3638978, ... 9 in total.
1443
 
#10

ChemMol: 44004730, 30105629
APIChem: AC-16722
Boerchem Pharmatech BB: BC210748
Bosche Scientific: F1401
Element Store BB: b2star-55-38-9...51 total

ref: mol2, SDF, SMILES, flexibase
3.86,9.46,-14.45,0,3,0, 278.335, 5

Similar to: 8549283,
967534
 
#11

CCP W191G non-binders: MFCD00008512
L99A binders: TOLUENE
L99A/M102Q binders: TOLUENE
TCM Database @ Taiwan: 42296, tcm03_005501, 28492
Acros Organics: 21744...2560 total

ref: mol2, SDF, SMILES, flexibase
2.39,5.16,-1.88,0,0,0, 92.141, 0
3860715
 
#12

eMolecules: 730748, 510195
Molport: MolPort-002-507-351, MolPort-016-633-338
AK Scientific: 2901AC
AKOS: AKOS004910398
American Custom Chemicals Corp.: API0004105...103 total

ref: mol2, SDF, SMILES, flexibase
3.59,8.74,-11.43,0,6,0, 394.423, 3

Similar to: 3947513, 3947514, 3947515, 3947516, 3978464, ... 11 in total.
4523111
 
#13

American Custom Chemicals Corp.: CHM0026566
Anward: ANW-14841
Chembo Pharma: KB-40410
Maybridge: JFD00085
Maybridge Hit Finder: JFD00085...23 total

ref: mol2, SDF, SMILES, flexibase
3.21,1.34,-4.5,0,1,0, 181.238, 2

Similar to: 32234213,
1934
 
#14

eMolecules: 2047540
Molport: MolPort-002-130-332
AK Scientific: S271
AKOS: AKOS001603761
BioSynth: W-104463...48 total

ref: mol2, SDF, SMILES, flexibase
3.09,9.89,-20.95,0,5,0, 317.328, 5
1387
 
#15

Angene Building Blocks: AGN-PC-0JK7G2
Anward: ANW-44496
Ark Pharm Building Blocks: AK-93466
BePharm Building Blocks: B8677
Bide Pharmatech BB: BD8677...38 total

ref: mol2, SDF, SMILES, flexibase
1.77,5.04,-13.67,1,5,0, 237.255, 5
896988
 
#16

Alfa-Aesar: L17285
Apollo Scientific: PC9601
Chembo Pharma: KB-87129
KeyOrganics Bioactives: KS-5167
ChEMBL DrugStore: CHEMBL1341...24 total

ref: mol2, SDF, SMILES, flexibase
2.11,1.31,-2.44,0,1,0, 164.966, 2
537733
 
#17

eMolecules: 36517063
BioSynth: Q-201116
Chembo Pharma: KB-67110
KeyOrganics Bioactives: KS-5028
MedChem Express: HY-B1374...52 total

ref: mol2, SDF, SMILES, flexibase
0.57,-5.37,-19.42,2,5,0, 358.218, 6

Similar to: 7997901, 11680213, 11680217, 22067211, ... 4 in total.
562
 
#18

Apexmol Building Blocks: AM20041036
Ark Pharm Building Blocks: AK110407
BioSynth: W-104583
Bosche Scientific: O6538
FineTech: FT-0630358...27 total

ref: mol2, SDF, SMILES, flexibase
1.39,4.67,-10.73,4,6,0, 274.324, 4
mid: mol2, SDF, SMILES, flexibase
1.39,5.17,-38.05,5,6,1, 275.332, 4

Similar to: 13984256,
607803
 
#19

AK Scientific: Y0377
Ark Pharm Building Blocks: AK-60962
BePharm Building Blocks: B123794
Bide Pharmatech BB: BD123794
BOC Sciences BB: 169590-41-4...57 total

ref: mol2, SDF, SMILES, flexibase
2.96,3.89,-17.42,2,6,0, 397.378, 5

Similar to: 13761825, 34231854, 34580443, 38472943, 38629003, ... 5 in total.
4083873
 
#20

ChemMol: 30107666, 30104998, 44004376
Molport: MolPort-002-529-686
American Custom Chemicals Corp.: API0004480
APIChem: AC-20021, AC-1297
Ark Pharm Building Blocks: AK163583...51 total

ref: mol2, SDF, SMILES, flexibase
3.34,11.05,-11.51,0,3,0, 312.409, 2

Similar to: 4083874, 4083875, 4083876, 15958412, 15958413, ... 17 in total.
4216828
 
#21

AK Scientific: K193
American Custom Chemicals Corp.: API0003282
BioSynth: W-107000
Prestwick Chemical: Prestw-1435
Sigma Aldrich (Building Blocks): 73248|SIGMA...31 total

ref: mol2, SDF, SMILES, flexibase
4.40,11.97,-15.3,0,4,0, 396.527, 3

Similar to: 4655282, 4655283, 4655284, 4655285, 5167225, ... 16 in total.
4773670
 
#22

Element Store BB: b2star-514-73-8
Vesino Industrial Co Ltd: VZ25359
ChEMBL DrugStore: CHEMBL1185568
ChEMBL19: CHEMBL2357179, CHEMBL1185568
ChemDB: 4163493...18 total

ref: mol2, SDF, SMILES, flexibase
3.04,1.81,-21.82,0,2,1, 391.585, 5

Similar to: 5317196, 13109241, 17042236, 17042238, 17042239, ... 24 in total.
1628132
 
#23

Element Store BB: b2star-514-73-8
Labotest: LT00441263, LT03510296
Labotest Building Blocks: LT00441263
Pharmeks: PHAR032098
TimTec: ST51044233...43 total

ref: mol2, SDF, SMILES, flexibase
3.04,15.87,-20.28,0,2,1, 391.585, 5

Similar to: 3921266, 5317196, 13109241, 17042236, 17042238, ... 19 in total.
17042239
 
#24

ChEBI: CHEBI:52787, CHEBI:228275
NPC (NCGC Pharma): NPC-7268564
PubChem: 5284546
ref: mol2, SDF, SMILES, flexibase
3.04,15.09,-24.37,0,2,1, 391.585, 5

Similar to: 25501849, 31332022, 31332026, 31332030, 31332035, ... 32 in total.
2545302
 
#25

eMolecules: 4422465, 207081001, 45811150
Molport: MolPort-002-559-905
AKOS: AKOS000813889, AKOS001574049, AKOS000813797
Alfa-Aesar: H32421, 43851
ChemDiv: 0757-0002...42 total

ref: mol2, SDF, SMILES, flexibase
3.04,15.55,-21.33,0,2,1, 391.585, 5

Similar to: 3214014, 3921266, 5317196, 13109241, 17042236, ... 27 in total.
2148
 
#26

FineTech: FT-0603656
NCI Plated 2007: 106569
Tetrahedron Building Blocks: TS82460
Toronto Research Chemicals: T343500
Alfa Chemistry (Depleted): ACM93942371...28 total

ref: mol2, SDF, SMILES, flexibase
-0.46,10.67,-35.13,0,2,1, 262.398, 6

Similar to: 42977427, 61785460,
2040
 
#27

Sigma Aldrich (Building Blocks): 442776|SUPELCO
AKOS BB (make-on-demand): AKOS015888330
ChEMBL DrugStore: CHEMBL1871418
ChEMBL19: CHEMBL1871418
ChemDB: 6687326...29 total

ref: mol2, SDF, SMILES, flexibase
4.94,9.13,-10.69,0,3,0, 321.549, 4
8214615
 
#28

Chembo Pharma: KB-242647
ChEMBL DrugStore: CHEMBL1393904
ChEMBL12: CHEMBL1393904
ChEMBL19: CHEMBL1393904, CHEMBL2107233
ChemDB: 4987736...18 total

ref: mol2, SDF, SMILES, flexibase
2.42,15.64,-27.12,0,1,1, 290.515, 13
1842639
 
#29

eMolecules: 1194898
Molport: MolPort-001-924-531
AKOS: AKOS000539060
Ark Pharm Building Blocks: AK146284
Asinex: BAS00327156...30 total

ref: mol2, SDF, SMILES, flexibase
3.11,4.9,-10.62,1,5,0, 266.322, 5
mid: mol2, SDF, SMILES, flexibase
2.74,2.91,-45.31,0,5,-1, 265.314, 5
2040826
 
#30

Aldrich CPR: R276995|ALDRICH
ChEMBL DrugStore: CHEMBL1897362
ChEMBL19: CHEMBL1897362
ChemDB: 4260025
Collaborative Drug Discovery: 1352266...10 total

ref: mol2, SDF, SMILES, flexibase
3.51,3.77,-23.86,0,6,0, 415.593, 8

Similar to: 35792561,
608284
 
#31

ChemMol: 51502599, 30102390
AK Scientific: S256
APIChem: AC-12672
Element Store BB: b2star-56-72-4
MicroSource Pharmakon: 00330012...50 total

ref: mol2, SDF, SMILES, flexibase
4.84,12.26,-23.24,0,5,0, 362.771, 6

Similar to: 5765091, 8253295,
33854754
 
#32

Molport: MolPort-020-000-340
AK Scientific: V1744
Capot Chemical: 2490
Chembo Pharma: KB-81184
Element Store BB: b2star-69004-04-2...21 total

ref: mol2, SDF, SMILES, flexibase
4.41,5.81,-11.67,1,9,0, 457.386, 5
hi: mol2, SDF, SMILES, flexibase
4.86,3.21,-42.47,0,9,-1, 456.378, 5
3831615
 
#33

ChemMol: 30104277
Molport: MolPort-003-994-370
Scientific Exchange: POD_95/0259
AKOS: AKOS003599523, AKOS001029828
APIChem: AC-14977...65 total

ref: mol2, SDF, SMILES, flexibase
3.74,3.31,-7.52,3,5,0, 322.401, 0
hi: mol2, SDF, SMILES, flexibase
3.74,4.46,-41.9,2,5,-1, 321.393, 0

Similar to: 3974648, 3974649, 31539442, 33817469, 33817471, ... 17 in total.
3983936
 
#34

ChemMol: 44006067, 30107685
American Custom Chemicals Corp.: API0002723
APIChem: AC-2069
Ark Pharm Building Blocks: AK124363
Bide Pharmatech BB: BD130485...82 total

ref: mol2, SDF, SMILES, flexibase
2.07,4.02,-18.34,3,5,0, 410.457, 2

Similar to: 3983937, 3983938, 4655120, 4655121, 4655122, ... 41 in total.
8214421
 
#35

MicroSource Pharmakon: 01505355
MicroSource World Drugs: 01505355
ChEBI: CHEBI:39384
ChEMBL DrugStore: CHEMBL1364906
ChEMBL12: CHEMBL1364906...20 total

ref: mol2, SDF, SMILES, flexibase
5.82,3.99,-17.88,2,5,0, 511.152, 6

Similar to: 17653974, 59895141,
17653974
 
#36

MicroSource Pharmakon: 01505355
MicroSource World Drugs: 01505355
ChEBI: CHEBI:39384
ChEMBL DrugStore: CHEMBL1364906
ChEMBL12: CHEMBL1364906...22 total

ref: mol2, SDF, SMILES, flexibase
5.82,9.36,-17.54,2,5,0, 511.152, 6

Similar to: 8214421,
2015524
 
#37

NCI Plated 2007: 17872
TimTec: ST50545681
BOC Sciences BB (Depleted): 126-22-7
ChEMBL DrugStore: CHEMBL1570266
ChEMBL12: CHEMBL1570266...19 total

ref: mol2, SDF, SMILES, flexibase
2.42,3.18,-10.43,0,5,0, 327.528, 8

Similar to: 3642139, 3642140,
1768420
 
#38

TimTec: ST50545681
BOC Sciences BB (Depleted): 126-22-7
ChEMBL DrugStore: CHEMBL1570266
ChEMBL12: CHEMBL1570266
ChEMBL19: CHEMBL1570266...17 total

ref: mol2, SDF, SMILES, flexibase
2.42,6.96,-10.53,0,5,0, 327.528, 8

Similar to: 3642139, 3642140,
1853865
 
#39

ChemMol: 80101158
Scientific Exchange (make on demand): F-434647
TCM Database @ Taiwan: 27793
Aronis BuildingBlocks: BBC/160
Element Store BB: b2star-62-73-7...66 total

ref: mol2, SDF, SMILES, flexibase
0.67,3.95,-8.09,0,4,0, 220.976, 4

Similar to: 5701237,
3983799
 
#40

eMolecules: 614985
IBScreen Bioactives: Bio-0186
Mcule: MCULE-8695838479
TimTec: ST50000142
ZereneX Building Blocks: ZBioX-0175...22 total

ref: mol2, SDF, SMILES, flexibase
2.71,10.78,-17.36,1,6,0, 361.438, 9

Similar to: 34626513, 39320862,
28150
 
#41

ChemMol: 96700156, 30100400, 44014102
eMolecules: 511655
Molport: MolPort-001-779-815
Scientific Exchange (make on demand): POD_01/0139
Acros Organics: 13021...243 total

ref: mol2, SDF, SMILES, flexibase
4.01,7.11,-6.01,1,1,0, 199.278, 0

Similar to: 32234491, 32266120, 34581544, 34581548, 38286625, ... 7 in total.
2001200
 
#42

ChemMol: 44007327, 30109112
Molport: MolPort-003-666-585
APIChem: AC-276
BioSynth: Q-200885
Bosche Scientific: C6529...48 total

ref: mol2, SDF, SMILES, flexibase
0.42,-4.51,-15.63,6,7,0, 380.662, 3
3881345
 
#43

eMolecules: 26403535
Molport: MolPort-002-506-887, MolPort-002-511-052
AK Scientific: H060
Bosche Scientific: E6431
Cayman Chemical: 10006487...69 total

ref: mol2, SDF, SMILES, flexibase
5.78,11.84,-8.9,1,3,0, 376.496, 3

Similar to: 4026555, 4215844, 4521753, 5166622, 11616655, ... 23 in total.
38139853
 
#44

Chembo Pharma: KB-198864, KB-202262
MedChem Express: HY-B1036
MicroSource Pharmakon: 01505356
MicroSource US Drugs: 01505356
Toronto Research Chemicals: D226880...25 total

ref: mol2, SDF, SMILES, flexibase
5.31,14.08,-17.65,1,6,0, 417.546, 15

Similar to: 39320862, 34626513,
8830661
 
#45

ChemMol: 30102449, 44002643
eMolecules: 499260, 31759488
Molport: MolPort-019-911-468, MolPort-019-687-115, MolPort-002-507-947
AK Scientific: I003
AKOS: AKOS005746711...79 total

ref: mol2, SDF, SMILES, flexibase
2.06,4.17,-16.61,1,2,0, 192.045, 0
mid: mol2, SDF, SMILES, flexibase
1.59,4.04,-5.16,0,2,0, 192.045, 0
mid: mol2, SDF, SMILES, flexibase
1.59,4.14,-4.97,0,2,0, 192.045, 0
hi: mol2, SDF, SMILES, flexibase
2.52,2.83,-36.68,0,2,-1, 191.037, 0
lo: mol2, SDF, SMILES, flexibase
1.59,4.46,-35.64,1,2,1, 193.053, 0
5161047
 
#46

Tetrahedron Building Blocks: TS79234
ChEMBL DrugStore: CHEMBL1968603
ChEMBL19: CHEMBL1968603
ChemDB: 7647366
Collaborative Drug Discovery: 1351000...14 total

ref: mol2, SDF, SMILES, flexibase
2.03,8.51,-18.41,0,6,0, 354.406, 5

Similar to: 24743, 1537480, 1537481, 1537482, ... 4 in total.
1537480
 
#47

Tetrahedron Building Blocks: TS79234
ChEMBL DrugStore: CHEMBL1968603
ChEMBL19: CHEMBL1968603
ChemDB: 7647366
Collaborative Drug Discovery: 1351000...13 total

ref: mol2, SDF, SMILES, flexibase
2.03,8.51,-18.41,0,6,0, 354.406, 5

Similar to: 1537481, 1537482, 5161047,
1666982
 
#48

ChemMol: 98000273, 1202479
eMolecules: 488164
Molport: MolPort-001-789-043
Acros Organics: 10800
AK Scientific: K768...232 total

ref: mol2, SDF, SMILES, flexibase
3.16,3.96,-3.26,1,1,0, 150.221, 1
17611186
 
#49

MedChem Express: HY-N0209
Sigma Aldrich (Building Blocks): C7632|SIGMA
Tocris: 5197
BindingDB.org: 50110678, 50090505
ChEBI: CHEBI:64213...33 total

ref: mol2, SDF, SMILES, flexibase
1.37,4.64,-10.95,0,4,0, 196.202, 0

Similar to: 36175852, 8674160, 8143882, 8195636, 8034992, ... 6 in total.
17653611
 
#50

Chembo Pharma: KB-48663
ChEMBL12: CHEMBL1517874, CHEMBL1512933, CHEMBL8066
ChEMBL12 10uM: CHEMBL8066
ChEMBL19: CHEMBL1512933, CHEMBL8066, CHEMBL1517874
Collaborative Drug Discovery: 1414621...17 total

ref: mol2, SDF, SMILES, flexibase
1.37,4.02,-6.92,0,4,0, 196.202, 0

Similar to: 36175852, 8674160, 8143882, 8195636, 8034992, ... 6 in total.
1680410
 
#51

AK Scientific: P933
AKOS: AKOS003658709
Amadis Chemical: A845278
Anward: ANW-40503
BioSynth: W-100165...30 total

ref: mol2, SDF, SMILES, flexibase
4.76,6.96,-6.82,1,2,0, 264.419, 3

Similar to: 5821341, 34541775, 34541777, 38632869, ... 4 in total.
13523661
 
#52

TCM Database @ Taiwan: 25686
Anward: ANW-15082, ANW-20804
Chembo Pharma: KB-76097
Mcule: MCULE-9193590445
Molport BB: MolPort-004-288-292...64 total

ref: mol2, SDF, SMILES, flexibase
2.48,5.34,-6.27,0,1,0, 132.162, 2

Similar to: 1532777,
1532777
 
#53

ChemMol: 44027857
L99A non-binders: TRANS-CINNAMALDEHYDE
Molport: MolPort-000-871-213
TCM Database @ Taiwan: tcm03_001430, 25693, tcm03_001427
Acros Organics: 11035...177 total

ref: mol2, SDF, SMILES, flexibase
2.48,5.49,-7.64,0,1,0, 132.162, 2

Similar to: 13523661,
3861440
 
#54

eMolecules: 487691
Molport: MolPort-003-894-890
AK Scientific: T805
Alfa-Aesar: A12181
American Custom Chemicals Corp.: CHM0032193...34 total

ref: mol2, SDF, SMILES, flexibase
6.80,12.45,-11.65,1,5,0, 380.451, 4
ref: mol2, SDF, SMILES, flexibase
7.99,9.26,-10.55,1,5,0, 380.451, 4
ref: mol2, SDF, SMILES, flexibase
7.99,9.35,-11,1,5,0, 380.451, 4

Similar to: 5781302, 6439812,
1666745
 
#55

Acros Organics: 40243
AK Scientific: O362
AKOS: AKOS015850780
Alfa-Aesar: A17259
Amadis Chemical: A845745...35 total

ref: mol2, SDF, SMILES, flexibase
1.71,5.38,-19.07,0,2,0, 208.377, 4
18825330
 
#56

AfroDb Natural Products: AN_UY_030
ChemMol: 44000384, 97900288, 30100274
eMolecules: 532754
Molport: MolPort-000-003-911
TCM Database @ Taiwan: 26188...192 total

ref: mol2, SDF, SMILES, flexibase
2.27,1.08,-13.3,3,5,0, 270.24, 1

Similar to: 33835369, 33835388, 2149675, 6472605, ... 4 in total.
40164432
 
#57

TCM Database @ Taiwan: 27586
Toronto Research Chemicals: X742002
Biocyc via PubChem: CPD1F-119
Bovine Metabolome: BMDB03415
ChEMBL19: CHEMBL1979448...26 total

ref: mol2, SDF, SMILES, flexibase
9.31,19.01,-6.13,2,2,0, 568.886, 10

Similar to: 40164436, 40164437, 34337588, 34558067, 34558069, ... 16 in total.
14879959
 
#58

Toronto Research Chemicals: X742002
ChEMBL19: CHEMBL1979448
Collaborative Drug Discovery: 46401, 1029028
DrugBank-approved: DB00137
DrugBank-nutriceuticals: DB00137...17 total

ref: mol2, SDF, SMILES, flexibase
9.31,18.98,-6.17,2,2,0, 568.886, 10

Similar to: 40164368, 40164369, 40164412, 40164427, 40164432, ... 11 in total.
8221225
 
#59

TCM Database @ Taiwan: 26576
Sigma Aldrich (Building Blocks): X6250|SIGMA
Toronto Research Chemicals: X742002, X742000
Biocyc via PubChem: CPD1F-119
Bovine Metabolome: BMDB03233...44 total

ref: mol2, SDF, SMILES, flexibase
9.31,19.09,-8.95,2,2,0, 568.886, 10

Similar to: 14879955, 14879957, 14879959, 14879961, 34332424, ... 19 in total.
14879961
 
#60

BioSynth: Q-100115
Toronto Research Chemicals: X742002
ChEMBL19: CHEMBL1979448
Collaborative Drug Discovery: 46401
DrugBank-approved: DB00137...17 total

ref: mol2, SDF, SMILES, flexibase
9.31,18.97,-6.39,2,2,0, 568.886, 10

Similar to: 40164368, 40164369, 40164412, 40164427, 40164432, ... 11 in total.
60027350
 
#61

ChemDB: 5058466
Collaborative Drug Discovery: 42170
Leadscope via PubChem: LS-64290
NPC (NCGC Pharma): NPC-7354573
PubChem: 297946...11 total

ref: mol2, SDF, SMILES, flexibase
2.82,8.26,-17.83,3,10,0, 609.727, 5
mid: mol2, SDF, SMILES, flexibase
2.82,10.46,-54.5,4,10,1, 610.735, 5
hi: mol2, SDF, SMILES, flexibase
2.82,8.33,-55.85,2,10,-1, 608.719, 5
60027351
 
#62

ChemDB: 5058466
Collaborative Drug Discovery: 42170
Leadscope via PubChem: LS-64290
NPC (NCGC Pharma): NPC-7354573
PubChem: 297946...11 total

ref: mol2, SDF, SMILES, flexibase
2.82,7.83,-16.27,3,10,0, 609.727, 5
mid: mol2, SDF, SMILES, flexibase
2.82,10.04,-49.92,4,10,1, 610.735, 5
hi: mol2, SDF, SMILES, flexibase
2.82,8.35,-53.38,2,10,-1, 608.719, 5
60027352
 
#63

ChemDB: 5058466
Collaborative Drug Discovery: 42170
Leadscope via PubChem: LS-64290
NPC (NCGC Pharma): NPC-7354573
PubChem: 297946...11 total

ref: mol2, SDF, SMILES, flexibase
2.82,10.1,-14.58,3,10,0, 609.727, 5
hi: mol2, SDF, SMILES, flexibase
2.82,9.99,-47.98,2,10,-1, 608.719, 5
60027353
 
#64

ChEMBL12: CHEMBL1440256
ChEMBL19: CHEMBL1440256
ChemDB: 5058466
Collaborative Drug Discovery: 42170
Leadscope via PubChem: LS-64290...13 total

ref: mol2, SDF, SMILES, flexibase
2.82,8.7,-17.67,3,10,0, 609.727, 5
hi: mol2, SDF, SMILES, flexibase
2.82,9.11,-49.82,2,10,-1, 608.719, 5
13831818
 
#65

ChemMol: 30101525
eMolecules: 524639
TCM Database @ Taiwan: tcm03_004718
Acros Organics: 20522
AK Scientific: H802...121 total

ref: mol2, SDF, SMILES, flexibase
-0.89,-2.21,-17.01,2,4,0, 142.11, 1
mid: mol2, SDF, SMILES, flexibase
-0.89,-1.34,-55.04,1,4,-1, 141.102, 1
hi: mol2, SDF, SMILES, flexibase
-1.32,-0.27,-40.71,0,4,-1, 141.102, 1

Similar to: 6091034,
4284473
 
#66

ChemMol: 98001216, 1202513
eMolecules: 517956
Molport: MolPort-003-921-370
AK Scientific: X2830
AKOS: AKOS015995365...54 total

ref: mol2, SDF, SMILES, flexibase
1.91,6.38,-7.6,0,2,0, 150.177, 2

Similar to: 34334111, 34577226,
404268
 
#67

Molport: MolPort-001-779-696
TCM Database @ Taiwan: tcm03_000044
Acros Organics: 10222
Alfa-Aesar: A13701
Angene Building Blocks: AGN-PC-09XVX8...563 total

ref: mol2, SDF, SMILES, flexibase
1.38,2.92,-3.28,0,2,0, 118.176, 4
3860328
 
#68

ChemMol: 44007888, 30110750
Acros Organics: 11198
American Custom Chemicals Corp.: CCH0007410
APIChem: AC-2616
Boerchem Pharmatech BB: BC225066...53 total

ref: mol2, SDF, SMILES, flexibase
-1.94,-8.26,-7.03,4,5,0, 164.157, 1

Similar to: 4097477, 4097480, 4831362, 4831363, 4831364, ... 14 in total.
4529304
 
#69

FineTech: FT-0619945
ChEMBL12: CHEMBL142472
ChEMBL19: CHEMBL142472
ChemDB: 5817291
Collaborative Drug Discovery: 1354734...14 total

ref: mol2, SDF, SMILES, flexibase
4.32,2.29,-4.83,0,1,0, 272.432, 0

Similar to: 4529305, 4529306, 4529307, 4534033, 5765380, ... 21 in total.
4529305
 
#70

FineTech: FT-0619945
Fragmenta: AND027, AND042
Molcan: androstenone
ChEMBL12: CHEMBL142472
ChEMBL19: CHEMBL142472...21 total

ref: mol2, SDF, SMILES, flexibase
4.32,2.28,-4.59,0,1,0, 272.432, 0

Similar to: 4529306, 4529307, 4534033, 5765380, 5765381, ... 21 in total.
4529306
 
#71

FineTech: FT-0619945
ChEMBL12: CHEMBL142472
ChEMBL19: CHEMBL142472
ChemDB: 5817291
Collaborative Drug Discovery: 1354734...14 total

ref: mol2, SDF, SMILES, flexibase
4.32,2.44,-3.64,0,1,0, 272.432, 0

Similar to: 4529307, 4534033, 5765380, 5765381, 5765425, ... 21 in total.
4529307
 
#72

FineTech: FT-0619945
Fragmenta: AND027, AND042
Molcan: androstenone
ChEMBL12: CHEMBL142472
ChEMBL19: CHEMBL142472...21 total

ref: mol2, SDF, SMILES, flexibase
4.32,2.2,-4.83,0,1,0, 272.432, 0

Similar to: 4534033, 5765380, 5765381, 5765425, 5765426, ... 21 in total.
2508225
 
#73

ChemMol: 42300807
AKOS: AKOS015837739
Anward: ANW-20676
Ark Pharm Building Blocks: AK111489
BePharm Building Blocks: B5483...55 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-9.33,-17.48,5,7,0, 221.209, 6

Similar to: 3649967, 4523240, 4523242, 4533798, 5167490, ... 19 in total.
4215541
 
#74

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.
4213546
 
#75

Acros Organics: 26870
AK Scientific: O658
Anward: ANW-73112
Ark Pharm Building Blocks: AK106225
BePharm Building Blocks: B134466...55 total

ref: mol2, SDF, SMILES, flexibase
-4.37,-14.75,-20.1,8,16,0, 388.297, 6
mid: mol2, SDF, SMILES, flexibase
-4.23,-17.39,-51.29,7,16,-1, 387.289, 6

Similar to: 4245708, 4245710, 12405113,
4245708
 
#76

Acros Organics: 26870
AK Scientific: O658
Anward: ANW-73112
Ark Pharm Building Blocks: AK106225
BePharm Building Blocks: B134466...55 total

ref: mol2, SDF, SMILES, flexibase
-4.37,-14.75,-20.86,8,16,0, 388.297, 6
mid: mol2, SDF, SMILES, flexibase
-4.23,-17.39,-51.94,7,16,-1, 387.289, 6

Similar to: 4245710, 12405113, 4213546,
4245710
 
#77

Acros Organics: 26870
AK Scientific: O658
Anward: ANW-73112
Ark Pharm Building Blocks: AK106225
BePharm Building Blocks: B134466...58 total

ref: mol2, SDF, SMILES, flexibase
-4.37,-14.75,-22.4,8,16,0, 388.297, 6
mid: mol2, SDF, SMILES, flexibase
-4.23,-17.39,-51.98,7,16,-1, 387.289, 6

Similar to: 12405113, 4213546, 4245708,
393947
 
#78

Molport: MolPort-001-793-917
AK Scientific: P894
AKOS: AKOS001025507
Aldrich CPR: S363995|ALDRICH
Anward: ANW-14743...34 total

ref: mol2, SDF, SMILES, flexibase
2.94,4,-7.67,0,3,0, 252.364, 2
3869685
 
#79

AfroDb Natural Products: NA_0005, NA_0031
ChemMol: 44005877, 97900273, 30107325, 44025266
eMolecules: 729752, 1972450
Molport: MolPort-001-740-557, MolPort-002-131-742
TCM Database @ Taiwan: tcm03_007196...325 total

ref: mol2, SDF, SMILES, flexibase
1.68,-2.9,-13.58,5,7,0, 302.238, 1
mid: mol2, SDF, SMILES, flexibase
1.94,-2.61,-43.8,4,7,-1, 301.23, 1

Similar to: 5783965, 5783969, 6525300, 31706609, 38602746, ... 5 in total.
3847491
 
#80

ChemMol: 30102431
eMolecules: 478057
Molport: MolPort-001-783-170
TCM Database @ Taiwan: tcm03_000529, 28741
Acros Organics: 10493...417 total

ref: mol2, SDF, SMILES, flexibase
3.67,7.32,-7.86,0,2,0, 208.216, 0
4676424
 
#81

ChemMol: 44005805, 2101450, 30101834, 44001362, 30107235
eMolecules: 36737468
Molport: MolPort-003-666-752, MolPort-019-940-472
AK Scientific: H771
APIChem: AC-900...171 total

ref: mol2, SDF, SMILES, flexibase
1.95,2.48,-16.82,1,7,0, 383.376, 7
mid: mol2, SDF, SMILES, flexibase
1.95,2.89,-50.1,2,7,1, 384.384, 7
mid: mol2, SDF, SMILES, flexibase
1.95,2.89,-50.02,2,7,1, 384.384, 7
hi: mol2, SDF, SMILES, flexibase
1.95,2.01,-55.16,0,7,-1, 382.368, 7
hi: mol2, SDF, SMILES, flexibase
1.95,2.01,-55.75,0,7,-1, 382.368, 7

Similar to: 4099200,
4099200
 
#82

ChemMol: 30107235, 30101834, 44005805, 44001362
eMolecules: 36737468
Molport: MolPort-003-666-752
AK Scientific: H771
Alinda Building Blocks: ALBB-028965...210 total

ref: mol2, SDF, SMILES, flexibase
1.95,2.48,-24.9,1,7,0, 383.376, 7
ref: mol2, SDF, SMILES, flexibase
1.95,2.49,-24.17,1,7,0, 383.376, 7
mid: mol2, SDF, SMILES, flexibase
1.95,2.9,-47.21,2,7,1, 384.384, 7
mid: mol2, SDF, SMILES, flexibase
1.95,2.9,-46.46,2,7,1, 384.384, 7
hi: mol2, SDF, SMILES, flexibase
1.95,2.02,-54.17,0,7,-1, 382.368, 7
hi: mol2, SDF, SMILES, flexibase
1.95,2.02,-53.78,0,7,-1, 382.368, 7

Similar to: 4676424,
608359
 
#83

Chembo Pharma: KB-213476
KeyOrganics Bioactives: KS-1407
Labotest: LT00244864
Labotest Building Blocks: LT00244864
MicroSource Pharmakon: 01501000...66 total

ref: mol2, SDF, SMILES, flexibase
5.02,11.11,-11.96,0,5,0, 395.499, 10
lo: mol2, SDF, SMILES, flexibase
5.02,11.29,-41.15,1,5,1, 396.507, 10

Similar to: 5845369, 39270869, 597747, 608327, ... 4 in total.
1532176
 
#84

ChemMol: 1201542
eMolecules: 510283
Molport: MolPort-002-317-292
Acros Organics: 13848
Alfa-Aesar: B20063...129 total

ref: mol2, SDF, SMILES, flexibase
2.21,6.86,-16.65,0,2,0, 240.444, 5
70666015
 
#85

Toronto Research Chemicals: T526075
ChemDB: 7599015
Collaborative Drug Discovery: 1353564
Food Database: FDB012716
HMDB Endogenous: HMDB34354...14 total

ref: mol2, SDF, SMILES, flexibase
8.57,19.17,-11.06,1,6,0, 574.843, 20
56898735
 
#86

Toronto Research Chemicals: T526075
ChemDB: 7599015
Collaborative Drug Discovery: 1353564
Food Database: FDB012716
HMDB Endogenous: HMDB34354...14 total

ref: mol2, SDF, SMILES, flexibase
8.57,19.16,-11.24,1,6,0, 574.843, 20
70666016
 
#87

Toronto Research Chemicals: T526075
ChemDB: 7599015
Collaborative Drug Discovery: 1353564
Food Database: FDB012716
HMDB Endogenous: HMDB34354...14 total

ref: mol2, SDF, SMILES, flexibase
8.57,19.16,-11.13,1,6,0, 574.843, 20
70666017
 
#88

Toronto Research Chemicals: T526075
ChemDB: 7599015
Collaborative Drug Discovery: 1353564
Food Database: FDB012716
HMDB Endogenous: HMDB34354...14 total

ref: mol2, SDF, SMILES, flexibase
8.57,19.15,-11.21,1,6,0, 574.843, 20
5735751
 
#89

Aldrich CPR: T293067|ALDRICH
Chembo Pharma: KB-287850
Tractus: TRA0017602
ChEMBL19: CHEMBL2360152
ChemDB: 6420374...16 total

ref: mol2, SDF, SMILES, flexibase
2.80,0.96,-10.99,2,5,0, 378.509, 4

Similar to: 7996349, 13099310, 13099312, 13099314, 22065922, ... 12 in total.
5752025
 
#90

Aldrich CPR: T293067|ALDRICH
Chembo Pharma: KB-287850
Tractus: TRA0017602
ChEMBL19: CHEMBL2360152
ChemDB: 6420374...15 total

ref: mol2, SDF, SMILES, flexibase
2.80,0.43,-11.68,2,5,0, 378.509, 4

Similar to: 7996349, 13099310, 13099312, 13099314, 22065922, ... 12 in total.
5735773
 
#91

Chembo Pharma: KB-287850
Tractus: TRA0017602
ChEMBL19: CHEMBL2360152
ChemDB: 6420374
Collaborative Drug Discovery: 1352454...12 total

ref: mol2, SDF, SMILES, flexibase
2.80,0.32,-15.65,2,5,0, 378.509, 4

Similar to: 7996349, 13099310, 13099312, 13099314, 22065922, ... 12 in total.
5752046
 
#92

Chembo Pharma: KB-287850
Tractus: TRA0017602
ChEMBL19: CHEMBL2360152
ChemDB: 6420374
Collaborative Drug Discovery: 1352454...12 total

ref: mol2, SDF, SMILES, flexibase
2.80,0.24,-15.29,2,5,0, 378.509, 4

Similar to: 7996349, 13099310, 13099312, 13099314, 22065922, ... 12 in total.
38139866
 
#93

Chembo Pharma: KB-278125
ChEMBL19: CHEMBL1975963
Collaborative Drug Discovery: 1355887
Leadscope via PubChem: LS-145680
NPC (NCGC Pharma): NPC-7237588...7 total

ref: mol2, SDF, SMILES, flexibase
6.22,5.84,-9.17,3,6,0, 402.572, 18
8143568
 
#94

eMolecules: 711497, 29909099
TCM Database @ Taiwan: 27623
AnalytiCon Discovery NP (Depleted): NP-000088, NP-003001
IBScreen NP: STOCK1N-12322
MolMall (Depleted): 9758...33 total

ref: mol2, SDF, SMILES, flexibase
-0.55,-18.01,-20.11,8,15,0, 610.565, 7

Similar to: 8214774, 8234294, 8382286, 8382287, 8382288, ... 15 in total.
1530937
 
#95

ChemMol: 30102986, 44002987
eMolecules: 476478
Molport: MolPort-001-790-585
Scientific Exchange (make on demand): X-048284
Acorn PharmaTech: ACN-S002284...77 total

ref: mol2, SDF, SMILES, flexibase
2.62,5.51,-6.62,2,3,0, 193.246, 5

Similar to: 37093120, 38223456, 39235411, 39235412, ... 4 in total.
56555
 
#96

ChemMol: 80101118
Molport: MolPort-001-572-862, MolPort-000-847-203
Scientific Exchange (make on demand): K-088339, Z-012882, POD_02/0238
TCM Database @ Taiwan: tcm03_006626
Acros Organics: 20722...234 total

ref: mol2, SDF, SMILES, flexibase
3.52,7.44,-12.61,0,5,0, 339.391, 6
lo: mol2, SDF, SMILES, flexibase
3.52,7.64,-41.45,1,5,1, 340.399, 6

Similar to: 597747, 608327, 5929499, 34453310, 34572157, ... 14 in total.
3830942
 
#97

eMolecules: 536848
Molport: MolPort-001-015-429
Scientific Exchange (make on demand): POD_66/0908
AK Scientific: K494
AKOS: AKOS000120804...85 total

ref: mol2, SDF, SMILES, flexibase
4.02,4.21,-5.41,1,2,0, 396.953, 0
mid: mol2, SDF, SMILES, flexibase
4.02,4.98,-38.78,0,2,-1, 395.945, 0

Similar to: 40918522,
3830611
 
#98

Aldrich CPR: R288837|ALDRICH
Bosche Scientific: C5653
KeyOrganics Bioactives: KS-5317
MedChem Express: HY-B1170
MicroSource Pharmakon: 01505082...43 total

ref: mol2, SDF, SMILES, flexibase
3.55,1.16,-5.58,1,3,0, 276.376, 4

Similar to: 6523819, 6523820, 6523824, 6523825, 8551997, ... 23 in total.
968262
 
#99

Aldrich CPR: R288837|ALDRICH
Bosche Scientific: C5653
KeyOrganics Bioactives: KS-5317
MedChem Express: HY-B1170
MicroSource Pharmakon: 01505082...43 total

ref: mol2, SDF, SMILES, flexibase
3.55,1.35,-5.11,1,3,0, 276.376, 4

Similar to: 1319459, 6523819, 6523820, 6523824, 6523825, ... 15 in total.
189
 
#100

Aldrich CPR: R288837|ALDRICH
Bosche Scientific: C5653
KeyOrganics Bioactives: KS-5317
MedChem Express: HY-B1170
MicroSource Pharmakon: 01505082...49 total

ref: mol2, SDF, SMILES, flexibase
3.55,8.61,-5.61,1,3,0, 276.376, 4

Similar to: 405331, 968262, 3830611, 3830612, 8551997, ... 7 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 = 589 ) limit 0,100

Smiles were