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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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38312434
 
#1

EndoTherm: ENS164
PubChem: 11159684
SureChEMBL: SCHEMBL5697291
ref: mol2, SDF, SMILES, flexibase
0.83,5,-40.51,0,3,-1, 181.211, 3
mid: mol2, SDF, SMILES, flexibase
0.25,6.06,-18.56,0,3,0, 182.219, 3
mid: mol2, SDF, SMILES, flexibase
0.83,3.35,-15.07,1,3,0, 182.219, 3
69593858
 
#2

AK Scientific: 4429AC
Ark Pharm Building Blocks: AK119641
Chembo Pharma: KB-236396
EndoTherm: ENS129
Tractus: TRA0136039...7 total

ref: mol2, SDF, SMILES, flexibase
3.70,6.82,-7.1,0,6,0, 373.15, 2
69593856
 
#3

AK Scientific: 4429AC
Ark Pharm Building Blocks: AK119641
Chembo Pharma: KB-236396
EndoTherm: ENS129
Tractus: TRA0136039...7 total

ref: mol2, SDF, SMILES, flexibase
3.70,6.82,-7.1,0,6,0, 373.15, 2
85577540
 
#4

EndoTherm: ENG133
SureChEMBL: SCHEMBL435765
ref: mol2, SDF, SMILES, flexibase
3.03,6.03,-5.92,0,1,0, 177.634, 0
22129897
 
#5

AK Scientific: X5611
Ark Pharm Building Blocks: AK130456
Chembo Pharma: KB-283856
EndoTherm: ENG132
Debye Scientific BB (Depleted): DB-070374...7 total

ref: mol2, SDF, SMILES, flexibase
3.39,5.96,-6.89,0,1,0, 177.634, 0

Similar to: 3379458, 404326, 55002, 1701655, ... 4 in total.
85577535
 
#6

EndoTherm: ENA185
ref: mol2, SDF, SMILES, flexibase
7.21,13.16,-4.78,1,3,0, 456.711, 5
85577534
 
#7

EndoTherm: ENA185
ref: mol2, SDF, SMILES, flexibase
7.21,13.12,-4.91,1,3,0, 456.711, 5
84589076
 
#8

Molport: MolPort-002-130-141
Acros Organics: 45468
Ark Pharm Building Blocks: AK-48919
BePharm Building Blocks: B156592
BOC Sciences BB: 129-06-6...92 total

1579847
 
#9

Element Store BB: b2star-1457-42-7
EndoTherm: ENU534
Florida Heterocyclic Compounds: 32959
Sigma Aldrich (Building Blocks): 687642|ALDRICH
ChemDB: 4687368...16 total

ref: mol2, SDF, SMILES, flexibase
0.58,0.55,-24.93,0,3,0, 96.089, 0
136659
 
#10

eMolecules: 5802734
Molport: MolPort-002-500-643, MolPort-002-894-340
AK Scientific: 6948AB
Amadis Chemical: A849796
American Custom Chemicals Corp.: CCH0012541...64 total

ref: mol2, SDF, SMILES, flexibase
0.45,3.57,-136.84,0,4,-2, 156.137, 2

Similar to: 33874840,
1518754
 
#11

ChemMol: 44032034
eMolecules: 30399052, 829806
Molport: MolPort-000-869-524
AK Scientific: X4791
AKOS: AKOS005587316...43 total

ref: mol2, SDF, SMILES, flexibase
0.57,-0.52,-33.09,1,6,-1, 244.028, 0
mid: mol2, SDF, SMILES, flexibase
0.11,0.88,-13.13,2,6,0, 245.036, 0
mid: mol2, SDF, SMILES, flexibase
0.11,1.32,-36.44,3,6,1, 246.044, 0
hi: mol2, SDF, SMILES, flexibase
4.05,9.23,-3.83,0,2,0, 244.382, 0
17744426
 
#12

ChemMol: 51501566, 97801469
eMolecules: 1481614, 828977
Scientific Exchange (make on demand): POD_88/0066
AK Scientific: 1077AE, 6556AA, 4232AB
AKOS: AKOS000273146...105 total

ref: mol2, SDF, SMILES, flexibase
0.21,5.8,-68.88,1,4,-1, 188.162, 1
mid: mol2, SDF, SMILES, flexibase
0.21,4.98,-29.28,2,4,0, 189.17, 1
mid: mol2, SDF, SMILES, flexibase
1.51,4.55,-129.86,0,4,-2, 187.154, 1
lo: mol2, SDF, SMILES, flexibase
1.51,3.95,-39.88,2,4,0, 189.17, 1

Similar to: 34611741, 36456667, 39121349,
33975946
 
#13

ChemMol: 44031327
Molport: MolPort-023-222-282
AK Scientific: X3185
Anward: ANW-44872
Apexmol Building Blocks: AM20120671...22 total

ref: mol2, SDF, SMILES, flexibase
0.70,1.67,-50.16,4,5,1, 246.29, 2
hi: mol2, SDF, SMILES, flexibase
3.86,10.86,-6.96,0,4,0, 321.376, 3
hi: mol2, SDF, SMILES, flexibase
0.70,0.36,-8.38,3,5,0, 245.282, 2
397122
 
#14

ChemMol: 44014479
Aldrich CPR: S662097|ALDRICH
Apexmol Building Blocks: AM20090683
Beijing Acemol Technology: AMBZ0056
Chembo Pharma: KB-24825...16 total

ref: mol2, SDF, SMILES, flexibase
1.31,-2.23,-58.21,1,2,-1, 166.225, 1
14983610
 
#15

ChemMol: 97805628, 30116719, 44011603
AK Scientific: W7986
AKOS: AKOS015898568
Aldrich CPR: SYX00220|ALDRICH
Angene Building Blocks: AGN-PC-0OGW24...39 total

ref: mol2, SDF, SMILES, flexibase
2.77,4.77,-5.52,1,5,0, 289.032, 1
8700471
 
#16

ChemMol: 44035212
AK Scientific: X6038
Anward: ANW-54490
Ark Pharm Building Blocks: AK-84659
BePharm Building Blocks: B99249...25 total

ref: mol2, SDF, SMILES, flexibase
1.53,6.17,-13.7,2,5,0, 212.212, 2
16697274
 
#17

ChemMol: 44027020, 97603211, 44018756
Acorn PharmaTech: ACN-S001503
AK Scientific: X4725
Angene Building Blocks: AGN-PC-0OK59R
Anward: ANW-56530...40 total

ref: mol2, SDF, SMILES, flexibase
0.69,1.23,-53.79,1,6,-1, 218.229, 6
hi: mol2, SDF, SMILES, flexibase
3.23,12.76,-52.04,3,7,1, 421.569, 5

Similar to: 34427507, 34427508, 34432518, 34584140, 34591705, ... 12 in total.
13355658
 
#18

AK Scientific: Z2743
Enamine Building Blocks: EN300-39943
EndoTherm: ENS084
EvoBlocks: EB14814
Molport BB: MolPort-008-155-066...14 total

ref: mol2, SDF, SMILES, flexibase
0.71,2.86,-41.49,2,3,1, 132.183, 4
13355654
 
#19

AK Scientific: Z2743
Enamine Building Blocks: EN300-39943
EndoTherm: ENS084
EvoBlocks: EB14814
Molport BB: MolPort-008-155-066...14 total

ref: mol2, SDF, SMILES, flexibase
0.71,2.86,-41.47,2,3,1, 132.183, 4
1656342
 
#20

ChemMol: 30115244, 44032078, 97600061, 44027557
Molport: MolPort-000-004-943
AK Scientific: 8808AB, W8218, Z3902, W5063
AKOS: AKOS015840231
Alinda Building Blocks: ALBB-018624...156 total

ref: mol2, SDF, SMILES, flexibase
-0.04,0.77,-38.26,2,2,1, 102.157, 0
4748462
 
#21

ChemMol: 44032077, 44027557, 30115244, 97600062
Molport: MolPort-000-004-943
AK Scientific: W3662, W5063, 8808AB
AKOS: AKOS015994989, AKOS015840088, AKOS015900346
Alinda Building Blocks: ALBB-018624...160 total

ref: mol2, SDF, SMILES, flexibase
-0.04,0.77,-38.25,2,2,1, 102.157, 0
13726815
 
#22

Molport: MolPort-035-385-836, MolPort-016-965-525
Alinda Building Blocks: ALBB-018572
Ark Pharm Building Blocks: AK106431
BePharm Building Blocks: B188035
Chembo Pharma: KB-237406...35 total

ref: mol2, SDF, SMILES, flexibase
-0.30,-0.48,-43.21,5,3,1, 144.223, 2
lo: mol2, SDF, SMILES, flexibase
-0.30,-0.19,-95.92,6,3,2, 145.231, 2
2145025
 
#23

ChemMol: 30112000, 44003726
eMolecules: 726871
Acorn PharmaTech: ACN-S001635
ACT Chemical BB: ACT05241
AK Scientific: U608...66 total

ref: mol2, SDF, SMILES, flexibase
0.39,4.42,-42.26,1,2,1, 128.195, 0

Similar to: 12417873, 12418133, 12418135, 16952643, 39254859, ... 12 in total.
158393
 
#24

ChemMol: 30112000, 44003726
eMolecules: 726871
Acorn PharmaTech: ACN-S001635
ACT Chemical BB: ACT05241
AK Scientific: U608...66 total

ref: mol2, SDF, SMILES, flexibase
0.39,4.42,-42.26,1,2,1, 128.195, 0

Similar to: 1296023, 1296024, 1296026, 1721942, 2145025, ... 11 in total.
3844208
 
#25

AKOS: AKOS000281375
Chembo Pharma: KB-73797
EndoTherm: ENF235
MolMall (formerly Molecular Diversity Preservation International): 1220, 820
Sphinx: BEN-2-0594...10 total

ref: mol2, SDF, SMILES, flexibase
1.69,2.61,-49.36,2,3,-1, 188.565, 1
40556421
 
#26

EndoTherm: ENF082
PubChem: 22824751, 53814624
SureChEMBL: SCHEMBL7101790, SCHEMBL261986
ref: mol2, SDF, SMILES, flexibase
1.22,3.66,-46.53,1,3,-1, 177.179, 3

Similar to: 36448217,
82878927
 
#27

EndoTherm: ENE041
PubChem: 64792846
Enamine BB Make on Demand: BBV-39217004
UORSY BB Make-on-demand: BBV-39217004
ref: mol2, SDF, SMILES, flexibase
4.06,-0.81,-34.72,1,4,-1, 254.209, 4
70234400
 
#28

EndoTherm: ENE040
ChemDB: 4068777
PubChem: 3857721
Enamine BB Make on Demand: BBV-39187810
UORSY BB Make-on-demand: BBV-39187810...5 total

ref: mol2, SDF, SMILES, flexibase
0.88,-0.51,-44.83,1,4,-1, 214.266, 4
lo: mol2, SDF, SMILES, flexibase
0.88,-0.66,-11.78,2,4,0, 215.274, 4
4268037
 
#29

AKOS: AKOS004906821
Chembo Pharma: KB-276493
EndoTherm: ENCD117
MolMall (Depleted): 4544
MolMall (formerly Molecular Diversity Preservation International): 13681...12 total

ref: mol2, SDF, SMILES, flexibase
4.43,7.75,-5.4,2,4,0, 420.06, 1
lo: mol2, SDF, SMILES, flexibase
4.43,5.53,-6.2,2,4,0, 420.06, 1

Similar to: 5934684, 38617565,
4344110
 
#30

eMolecules: 4422780
AKOS: AKOS003611595
EndoTherm: ENW029
IBScreen: STOCK2S-10444
Maybridge: JFD03094...17 total

ref: mol2, SDF, SMILES, flexibase
4.74,9.64,-11.7,1,4,0, 324.424, 7

Similar to: 5735564, 5735943, 35899653, 36452731, 38219811, ... 6 in total.
19260423
 
#31

CiVentiChem: CV-7320
Enamine Building Blocks: EN300-61829
EndoTherm: ENW025
Molport BB: MolPort-004-311-317
Ryan Scientific BB: 000-42359...11 total

ref: mol2, SDF, SMILES, flexibase
0.02,1.75,-10.49,3,3,0, 142.202, 2
lo: mol2, SDF, SMILES, flexibase
0.02,1.57,-47.98,4,3,1, 143.21, 2

Similar to: 36998725,
62334020
 
#32

Molport: MolPort-009-200-006
Apexmol Building Blocks: AM803531
Ark Pharm Building Blocks: AK153277
BOC Sciences BB: 220513-49-5
Enamine Building Blocks: EN300-128301...13 total

ref: mol2, SDF, SMILES, flexibase
2.46,4.41,-3.06,0,1,0, 199.047, 0
3860836
 
#33

ChemMol: 30100659
eMolecules: 477739
Molport: MolPort-016-891-172
Acros Organics: 14669
AKOS: AKOS000119303...107 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.81,-2.86,2,1,0, 121.183, 0

Similar to: 38433670, 39048980,
84235826
 
#34

Chembo Pharma: KB-242609
EndoTherm: ENW022
Sphinx: BIO-5-0001
SynQuest BB (Depleted: 73953
ref: mol2, SDF, SMILES, flexibase
3.12,5.06,-6.8,0,2,0, 232.464, 0
12647602
 
#35

ChemMol: 30113949, 44020373
eMolecules: 13085055
Molport: MolPort-002-499-934, MolPort-003-762-427
AKOS: AKOS002367692
Aldrich CPR: BBO000292|ALDRICH...44 total

ref: mol2, SDF, SMILES, flexibase
2.58,7.15,-14.1,1,3,0, 251.285, 2
lo: mol2, SDF, SMILES, flexibase
3.88,5.26,-26.61,2,3,1, 252.293, 2

Similar to: 34400194, 34465580, 34563372, 34563978, ... 4 in total.
1845812
 
#36

ChemMol: 44033612
AK Scientific: Z5040
Angene Building Blocks: AGN-PC-0JL96D
Anward: ANW-61046
Ark Pharm Building Blocks: AK-67708...25 total

ref: mol2, SDF, SMILES, flexibase
0.45,-0.24,-5.84,0,2,0, 83.09, 0
1569825
 
#37

ChemMol: 51500213, 44024758
AK Scientific: 4104AB
AKOS: AKOS015850848
Anward: ANW-52681
Apexmol Building Blocks: AM20090527...22 total

ref: mol2, SDF, SMILES, flexibase
-0.70,-4.02,-12.03,3,5,0, 141.13, 1
84403369
 
#38

ChemMol: 44016170
eMolecules: 522882, 36515622
Molport: MolPort-008-155-641
Acros Organics: 43769
AK Scientific: V0790...47 total

ref: mol2, SDF, SMILES, flexibase
-0.87,1.86,-10.69,3,6,0, 142.118, 2
84397750
 
#39

ChemMol: 30105112, 97801077, 30104906, 44004316
eMolecules: 4734765
Molport: MolPort-002-508-059
AK Scientific: P782, W6780
AKOS: AKOS005530692...78 total

ref: mol2, SDF, SMILES, flexibase
-1.33,-3.23,-12.76,5,5,0, 126.119, 1
22061186
 
#40

EndoTherm: ENT006
Tetrahedron Building Blocks: TS74639
Toronto Research Chemicals: H953285, H953287
ChEBI: CHEBI:52229
ChEMBL12: CHEMBL256122...16 total

ref: mol2, SDF, SMILES, flexibase
5.23,8.92,-11.66,1,2,0, 300.442, 5

Similar to: 22061188, 33830218, 33989680, 34032411, 34032412, ... 19 in total.
22061188
 
#41

EndoTherm: ENT006
Tetrahedron Building Blocks: TS74639
Toronto Research Chemicals: H953285, H953287
ChEBI: CHEBI:52228
Collaborative Drug Discovery: 1029283...15 total

ref: mol2, SDF, SMILES, flexibase
5.23,8.95,-11.96,1,2,0, 300.442, 5

Similar to: 33830218, 33989680, 34032411, 34032412, 34206295, ... 19 in total.
17061534
 
#42

AK Scientific: Y1140
American Custom Chemicals Corp.: CHM0151547
EndoTherm: ENS306
Fluorochem: 224314
Toronto Research Chemicals: B188850...11 total

ref: mol2, SDF, SMILES, flexibase
1.71,3.58,-8.5,0,4,0, 170.175, 2

Similar to: 34427614, 34427616, 39298315,
19171896
 
#43

AK Scientific: W6669
Alinda Building Blocks: ALBB-022654
Angene Building Blocks: AGN-PC-0N3EMD
Anward: ANW-49286
Apexmol Building Blocks: AM20050453...46 total

ref: mol2, SDF, SMILES, flexibase
0.16,2.04,-5.63,3,2,0, 140.161, 2
mid: mol2, SDF, SMILES, flexibase
0.16,1.81,-42.58,4,2,1, 141.169, 2
mid: mol2, SDF, SMILES, flexibase
0.16,2.59,-37.17,4,2,1, 141.169, 2
2384046
 
#44

ChemMol: 30115344, 44027114, 1036404
AK Scientific: N501
Angene Building Blocks: AGN-PC-0KZBFK
Anward: ANW-20658
APIChem: AC-22711...41 total

ref: mol2, SDF, SMILES, flexibase
1.25,3.6,-10.2,1,4,0, 191.186, 2

Similar to: 34331539, 34462535,
2033896
 
#45

ChemMol: 44016513, 30114275
Acros Organics: 44018
AK Scientific: W7664
AKOS: AKOS011897740
Angene Building Blocks: AGN-PC-0JKGT4...34 total

ref: mol2, SDF, SMILES, flexibase
3.53,7.18,-2.44,0,0,0, 219.509, 2
1564833
 
#46

ChemMol: 44027037, 30116019
eMolecules: 738801
Molport: MolPort-003-662-352
AK Scientific: X0049
AKOS: AKOS004907934...44 total

ref: mol2, SDF, SMILES, flexibase
1.31,5.38,-10.84,0,3,0, 189.214, 2

Similar to: 39385533, 39385534,
3848198
 
#47

ChemMol: 44027037, 30116019
eMolecules: 738801
Molport: MolPort-003-662-352
AK Scientific: X0049
AKOS: AKOS004907934...46 total

ref: mol2, SDF, SMILES, flexibase
1.31,5.39,-10.95,0,3,0, 189.214, 2

Similar to: 39385533, 39385534,
19721331
 
#48

ChemMol: 1033109, 30114122, 96706577, 44006913, 97300261
A&J Pharmtech: AJ-02500, AJ-00995
Adesis: 2-201
AK Scientific: W5884
Alfa-Aesar: H50002...65 total

ref: mol2, SDF, SMILES, flexibase
2.51,3.22,-2.95,2,2,0, 298.909, 0

Similar to: 4203660,
38540328
 
#49

AK Scientific: W8750
AKOS: AKOS015919523
Anward: ANW-53632
Apexmol Building Blocks: AM83215
Apollo Scientific: PC49203...29 total

ref: mol2, SDF, SMILES, flexibase
1.44,3.19,-9.96,2,3,0, 187.145, 2
2563761
 
#50

ChemMol: 30117400, 96709390, 44018817, 2000570
eMolecules: 4352546
Molport: MolPort-003-823-749
Scientific Exchange (make on demand): F-405789
ACT Chemical BB: ACT05192...51 total

ref: mol2, SDF, SMILES, flexibase
3.49,-2.82,-13.22,0,6,0, 369.483, 6

Similar to: 34525135, 34629532, 38248893,
169576
 
#51

ChemMol: 97801829, 2000086, 1036228, 44004027, 96708302, 30104483, 1203566
eMolecules: 520766
Molport: MolPort-001-770-128
Scientific Exchange (make on demand): F-116126
Acorn PharmaTech: ACN-S003464...111 total

ref: mol2, SDF, SMILES, flexibase
1.52,2.84,-6.54,1,4,0, 215.293, 3

Similar to: 34473307, 34473308, 44240426,
153435
 
#52

ChemMol: 30102340, 44002587, 1203576, 97801780
eMolecules: 528642
Acros Organics: 43150, NP43150
ACT Chemical BB: ACT04845
Alfa-Aesar: B25393...68 total

ref: mol2, SDF, SMILES, flexibase
2.39,2.25,-9.32,0,5,0, 257.33, 5

Similar to: 34220274, 36462523, 42684183, 44126718, 44240769, ... 5 in total.
1681137
 
#53

AK Scientific: X4792
Anward: ANW-47823
Ark Pharm Building Blocks: AK-41056
BePharm Building Blocks: B168632
Chembo Pharma: KB-15480...24 total

ref: mol2, SDF, SMILES, flexibase
2.44,-0.44,-8.69,0,2,0, 192.649, 1
35881944
 
#54

ChemMol: 30203265, 44029582, 44034790
Molport: MolPort-021-784-458
AKOS: AKOS015854985
Ark Pharm Building Blocks: AK159372
Bide Pharmatech BB: BD287994...28 total

ref: mol2, SDF, SMILES, flexibase
0.33,1.46,-9.81,3,5,0, 177.163, 1
mid: mol2, SDF, SMILES, flexibase
0.79,-1.07,-46.65,2,5,-1, 176.155, 1
104546
 
#55

ChemMol: 51505039, 44002084
Molport: MolPort-002-853-665, MolPort-019-724-068
Acorn PharmaTech: ACN-000334
AKOS: AKOS005077381
Aldrich CPR: R787167|ALDRICH...42 total

ref: mol2, SDF, SMILES, flexibase
1.57,5.48,-8.19,0,2,0, 181.26, 3

Similar to: 34632732,
19436095
 
#56

ChemMol: 44018875
Anward: ANW-36553
Ark Pharm Building Blocks: AK-98185
BePharm Building Blocks: B225080
Chembo Pharma: KB-58500...22 total

ref: mol2, SDF, SMILES, flexibase
2.03,3.44,-12.98,1,2,0, 232.052, 1
8647797
 
#57

ChemMol: 30110513, 97801278
eMolecules: 1194961, 546107
Molport: MolPort-001-924-546
AK Scientific: W5003
AKOS: AKOS000275121...103 total

ref: mol2, SDF, SMILES, flexibase
0.84,6.79,-27.41,1,4,0, 217.224, 3

Similar to: 34364916, 34543828, 38275263, 39120621, 39239015, ... 6 in total.
157017
 
#58

ChemMol: 44000574, 1036531, 30200811, 83603565, 42301237, 30100387, 97800187, 2000229, 1201481, 96700059
eMolecules: 494716
Acorn PharmaTech: ACN-S002018, ACN-S002760
Acros Organics: 11079
Alfa-Aesar: B21810...92 total

ref: mol2, SDF, SMILES, flexibase
1.89,4.92,-7.18,1,2,0, 142.161, 0

Similar to: 5162848, 32192127, 34452798, 39133607, ... 4 in total.
3384438
 
#59

AK Scientific: 4400AB
Anward: ANW-65497
Ark Pharm Building Blocks: AK102682
BePharm Building Blocks: B234221
Bide Pharmatech BB: BD234221...16 total

ref: mol2, SDF, SMILES, flexibase
2.11,-2.21,-6.43,2,3,0, 240.056, 1

Similar to: 21085034,
15042189
 
#60

ChemMol: 1203425, 2100164
AK Scientific: X2702
Angene Building Blocks: AGN-PC-001KED
Anward: ANW-44032
Apollo Scientific: PC49211...26 total

ref: mol2, SDF, SMILES, flexibase
2.49,4.01,-13.15,0,3,0, 238.136, 5

Similar to: 3887828,
2532881
 
#61

ChemMol: 44005103, 30106042
eMolecules: 2730878
AK Scientific: X3186
Angene Building Blocks: AGN-PC-0KKMEI
Anward: ANW-21314...50 total

ref: mol2, SDF, SMILES, flexibase
1.62,1.66,-10.65,1,3,0, 188.129, 3
1841176
 
#62

Aldrich CPR: S629545|ALDRICH
EndoTherm: ENS134
Mcule: MCULE-8299575103
Sphinx: BEN-2-0225
Tetrahedron Building Blocks: TS63791...12 total

ref: mol2, SDF, SMILES, flexibase
2.69,-2.06,-19.91,2,4,0, 332.45, 5

Similar to: 33801897,
69593878
 
#63

ChemMol: 44014480
American Custom Chemicals Corp.: HCH0045046
Apexmol Building Blocks: AM20090670
Chembo Pharma: KB-45565
EndoTherm: ENS132...8 total

ref: mol2, SDF, SMILES, flexibase
4.89,9.69,-9.1,0,4,0, 431.277, 3
lo: mol2, SDF, SMILES, flexibase
4.89,10.03,-38.04,1,4,1, 432.285, 3
69593877
 
#64

ChemMol: 44014480
American Custom Chemicals Corp.: HCH0045046
Apexmol Building Blocks: AM20090670
Chembo Pharma: KB-45565
EndoTherm: ENS132...8 total

ref: mol2, SDF, SMILES, flexibase
4.89,9.69,-9.09,0,4,0, 431.277, 3
lo: mol2, SDF, SMILES, flexibase
4.89,10.03,-38.03,1,4,1, 432.285, 3
34049698
 
#65

ChemMol: 44015309
Molport: MolPort-020-233-826
AK Scientific: W6544, 0162AC
AKOS: AKOS015919535
American Custom Chemicals Corp.: CHM0117411...36 total

ref: mol2, SDF, SMILES, flexibase
2.68,5.62,-6.54,2,2,0, 172.231, 1
8700528
 
#66

Molport: MolPort-000-002-953
AK Scientific: Y8418
AKOS: AKOS015917905
Anward: ANW-54491
Ark Pharm Building Blocks: AK-84658...27 total

ref: mol2, SDF, SMILES, flexibase
2.88,7.85,-8.32,1,4,0, 230.658, 2
17946259
 
#67

ChemMol: 44005938, 30107439
eMolecules: 1860650
Molport: MolPort-003-800-749
AK Scientific: Z4020
AKOS: AKOS002261866...98 total

ref: mol2, SDF, SMILES, flexibase
0.94,1.7,-8.34,1,3,0, 142.183, 1
48335753
 
#68

eMolecules: 35724708
Molport: MolPort-011-399-658
Enamine: Z644595330
EndoTherm: ENS085
Mcule: MCULE-6187788438...9 total

ref: mol2, SDF, SMILES, flexibase
0.78,4.56,-8.45,0,5,0, 217.265, 8
mid: mol2, SDF, SMILES, flexibase
0.78,6.31,-44.43,1,5,1, 218.273, 8
48335751
 
#69

eMolecules: 35724708
Molport: MolPort-011-399-658
Enamine: Z644595330
EndoTherm: ENS085
Mcule: MCULE-6187788438...9 total

ref: mol2, SDF, SMILES, flexibase
0.78,4.56,-8.45,0,5,0, 217.265, 8
mid: mol2, SDF, SMILES, flexibase
0.78,6.3,-44.44,1,5,1, 218.273, 8
84923894
 
#70

ChemMol: 97802326, 30115394, 44024605
eMolecules: 1850402
Acros Organics: 43578
AKOS: AKOS000779557
Aldrich CPR: CDS013533|ALDRICH...57 total

ref: mol2, SDF, SMILES, flexibase
2.02,2.74,-5.47,3,3,0, 212.05, 0
78280923
 
#71

Molport: MolPort-022-235-451
American Custom Chemicals Corp.: HCH0063625
EndoTherm: ENO257
KeyOrganics: TS-00737
Molport BB: MolPort-028-615-449...12 total

ref: mol2, SDF, SMILES, flexibase
4.07,9.37,-8.45,0,1,0, 244.24, 3
896320
 
#72

EndoTherm: ENO256
ChEBI: CHEBI:28555
ChemDB: 6917904
KEGG via PubChem: C06638
KEGG-C via PubChem: C06638...10 total

ref: mol2, SDF, SMILES, flexibase
5.46,1.7,-4.49,0,0,0, 285.601, 3
1587661
 
#73

AKOS: AKOS005157893
Alinda Building Blocks: ALBB-013784
ChemDiv BuildingBlocks: BB55-7329
EndoTherm: ENO255
Florida Heterocyclic Compounds: 25981...19 total

ref: mol2, SDF, SMILES, flexibase
5.17,9.86,-3.43,0,0,0, 214.695, 2

Similar to: 39271577,
1622146
 
#74

eMolecules: 2860431
Molport: MolPort-002-466-035
Enamine: Z56942085
Enamine Building Blocks: EN300-08552
EndoTherm: ENO037...21 total

ref: mol2, SDF, SMILES, flexibase
3.84,2.05,-6.97,0,2,0, 206.285, 6

Similar to: 1965476, 31893297, 43465219, 43465269, ... 4 in total.
1735156
 
#75

AK Scientific: Z2657
AKOS: AKOS004123150
Aldrich CPR: CDS012430|ALDRICH
Amadis Chemical: A848893
Anward: ANW-25998...30 total

ref: mol2, SDF, SMILES, flexibase
2.70,1.91,-6.36,0,1,0, 160.216, 0

Similar to: 3080718, 32212256, 32212314, 32234914, 32266798, ... 16 in total.
4277265
 
#76

eMolecules: 725683
Acros Organics: CC12009
AK Scientific: Y4143
Ark Pharm Building Blocks: AK-60023
Capot Chemical: 24308...27 total

ref: mol2, SDF, SMILES, flexibase
2.85,-1.63,-5.74,1,1,0, 190.267, 2
34573400
 
#77

AK Scientific: Y3203
Chembo Pharma: KB-229172
EndoTherm: ENF236
Tractus: TRA0158895
Alfa Chemistry (Depleted): ACM54147910...9 total

ref: mol2, SDF, SMILES, flexibase
3.93,6.64,-3.5,2,1,0, 248.123, 1

Similar to: 26522624,
2504750
 
#78

eMolecules: 7707132
Molport: MolPort-004-313-509
Scientific Exchange (make on demand): M-618773
AKOS: AKOS000153799
Aldrich CPR: CBR00185|ALDRICH...32 total

ref: mol2, SDF, SMILES, flexibase
1.32,1.52,-7.3,3,4,0, 180.207, 3

Similar to: 37019062, 37019119,
403355
 
#79

ChemMol: 98001559, 1201236
eMolecules: 516103
Alfa-Aesar: L13802
Anward: ANW-19378
Ark Pharm Building Blocks: AK-45893...52 total

ref: mol2, SDF, SMILES, flexibase
3.52,0.76,-3.27,0,1,0, 215.09, 2

Similar to: 39042706,
95093036
 
#80

EndoTherm: ENW175
ref: mol2, SDF, SMILES, flexibase
5.61,9.37,-5.7,0,1,0, 332.024, 3
38202285
 
#81

Acorn PharmaTech: ACN-S001845
Acros Organics: 29466
Amadis Chemical: A848631
American Custom Chemicals Corp.: CCH0000074
Ark Pharm Building Blocks: AK-55249...13 total

ref: mol2, SDF, SMILES, flexibase
3.05,7.48,-113.28,4,2,2, 242.366, 5
mid: mol2, SDF, SMILES, flexibase
3.05,6.78,-37.91,3,2,1, 241.358, 5

Similar to: 38202286, 36449640, 34562961,
38950589
 
#82

EndoTherm: ENW057
SureChEMBL: SCHEMBL7421817
ref: mol2, SDF, SMILES, flexibase
1.17,3.94,-8.85,0,3,0, 191.23, 2
95093030
 
#83

AK Scientific: Z3503
Ark Pharm Building Blocks: AK167057
EndoTherm: ENW056
SureChEMBL: SCHEMBL15731795
ref: mol2, SDF, SMILES, flexibase
-3.36,4.42,-33.04,2,5,1, 274.344, 1
mid: mol2, SDF, SMILES, flexibase
1.07,4.43,-13.05,2,5,0, 273.336, 2
95093028
 
#84

Chembo Pharma: KB-309236
EndoTherm: ENW051
Molport BB: MolPort-039-055-600
SureChEMBL: SCHEMBL15100042, SCHEMBL15100093, SCHEMBL13884641, SCHEMBL8079039
ref: mol2, SDF, SMILES, flexibase
4.02,3.55,-5.38,1,5,0, 271.357, 7
95093021
 
#85

Chembo Pharma: KB-296382
EndoTherm: ENW044
Debye Scientific BB (Depleted): DA-19412
SureChEMBL: SCHEMBL195598
ref: mol2, SDF, SMILES, flexibase
1.61,-1.06,-46.83,0,5,-1, 268.723, 4
39062176
 
#86

Ark Pharm Building Blocks: AK160019
Bide Pharmatech BB: BD288588
Chembo Pharma: KB-73699
Chemstep: 28667
EndoTherm: ENW043...11 total

ref: mol2, SDF, SMILES, flexibase
1.90,3.99,-12.7,1,3,0, 152.197, 2
34432362
 
#87

EndoTherm: ENW040
ref: mol2, SDF, SMILES, flexibase
3.20,3.23,-3.49,0,2,0, 225.719, 1
lo: mol2, SDF, SMILES, flexibase
3.20,5.93,-27.01,1,2,1, 226.727, 1

Similar to: 1690883, 2044031,
34432360
 
#88

EndoTherm: ENW040
ref: mol2, SDF, SMILES, flexibase
3.20,4.81,-4.27,0,2,0, 225.719, 1
lo: mol2, SDF, SMILES, flexibase
3.20,6.28,-30.67,1,2,1, 226.727, 1

Similar to: 1690883, 2044031,
95093017
 
#89

EndoTherm: ENS076
ref: mol2, SDF, SMILES, flexibase
6.53,10.05,-9.11,0,3,0, 359.469, 4
95093016
 
#90

EndoTherm: ENS073
ref: mol2, SDF, SMILES, flexibase
-0.48,-0.3,-13.8,3,7,0, 219.241, 6
95093013
 
#91

EndoTherm: ENS004
Molport BB: MolPort-038-948-895
SureChEMBL: SCHEMBL417593
ref: mol2, SDF, SMILES, flexibase
0.53,3.08,-41.62,0,3,-1, 181.211, 0
mid: mol2, SDF, SMILES, flexibase
0.53,1.38,-9.81,1,3,0, 182.219, 0
mid: mol2, SDF, SMILES, flexibase
-0.22,3.29,-10.77,0,3,0, 182.219, 0
95093010
 
#92

EndoTherm: ENR079
Molport BB: MolPort-035-930-080
ref: mol2, SDF, SMILES, flexibase
1.46,4.82,-11.86,1,3,0, 189.161, 4
95093009
 
#93

EndoTherm: ENR077
SureChEMBL: SCHEMBL1646814
ref: mol2, SDF, SMILES, flexibase
1.41,3.99,-5.7,2,4,0, 219.288, 2
lo: mol2, SDF, SMILES, flexibase
1.41,3.85,-45.33,3,4,1, 220.296, 2
95093008
 
#94

EndoTherm: ENR076
SureChEMBL: SCHEMBL2231090
ref: mol2, SDF, SMILES, flexibase
2.30,6.83,-11.02,0,6,0, 249.27, 3
95093007
 
#95

EndoTherm: ENR070
ref: mol2, SDF, SMILES, flexibase
0.69,0.97,-16.4,0,4,0, 223.319, 3
95093006
 
#96

EndoTherm: ENR070
ref: mol2, SDF, SMILES, flexibase
0.69,0.97,-15.78,0,4,0, 223.319, 3
95093005
 
#97

EndoTherm: ENR069
ref: mol2, SDF, SMILES, flexibase
1.89,4.1,-6.62,0,2,0, 179.672, 2
95093004
 
#98

EndoTherm: ENR069
ref: mol2, SDF, SMILES, flexibase
1.89,4.1,-6.4,0,2,0, 179.672, 2
95093003
 
#99

EndoTherm: ENR062
ref: mol2, SDF, SMILES, flexibase
3.56,7.87,-9.97,0,2,0, 255.129, 2
95092994
 
#100

EndoTherm: ENR042
ref: mol2, SDF, SMILES, flexibase
1.21,3.01,-41.11,3,5,1, 234.279, 1
hi: mol2, SDF, SMILES, flexibase
1.21,1.78,-10.49,2,5,0, 233.271, 1
hi: mol2, SDF, SMILES, flexibase
1.66,0.39,-64.18,2,5,0, 233.271, 1

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 = 426 ) limit 0,100

Smiles were