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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity
Structure

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142824
 
#1

eMolecules: 474182
L99A/M102Q binders: ACETANILIDE
Scientific Exchange (make on demand): Z-078311
Acros Organics: 15081
AF ChemPharm: CP/2V-008...253 total

ref: mol2, SDF, SMILES, flexibase
1.16,3.39,-8.79,1,2,0, 135.166, 1

Similar to: 2581651, 34396225,
3813042
 
#2

ChemMol: 30102485
eMolecules: 534436
Scientific Exchange (make on demand): Z-033238
AK Scientific: H501
AKOS: AKOS000715163...156 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-4.36,-19.16,3,7,0, 222.251, 2
mid: mol2, SDF, SMILES, flexibase
-1.15,-3.88,-51.46,2,7,-1, 221.243, 2

Similar to: 3927785, 4217364, 5160002, 32218284, ... 4 in total.
3589203
 
#3

Amino acid derivatives (EFI): L-Cysteine_nacetyl
ChemMol: 30116914, 30202418, 83601107, 44004410
DiPeptides (Hao): N-Acyl-Cys-R
Enolase EN-EFI: N-Acyl-Cys-R
Enolase via KEGG (EFI): C05727_1...297 total

ref: mol2, SDF, SMILES, flexibase
-2.44,1.78,-47.64,1,4,-1, 162.19, 3
3798734
 
#4

ChemMol: 30104567, 44004097
eMolecules: 45627878
Molport: MolPort-027-677-454
American Custom Chemicals Corp.: API0001369
APIChem: AC-4702...69 total

ref: mol2, SDF, SMILES, flexibase
5.57,11.02,-56.86,0,3,-1, 325.428, 6
lo: mol2, SDF, SMILES, flexibase
5.57,10.44,-8.6,1,3,0, 326.436, 6

Similar to: 5765111, 11676998, 11677004, 12496045, 22047718, ... 11 in total.
3776633
 
#5

ChemMol: 44007763, 30108821
AK Scientific: L917
AKOS: AKOS005067182
American Custom Chemicals Corp.: API0004993
APIChem: AC-912...50 total

ref: mol2, SDF, SMILES, flexibase
3.34,13.46,-81.52,1,4,0, 348.446, 6
hi: mol2, SDF, SMILES, flexibase
3.34,11,-54.83,0,4,-1, 347.438, 6
lo: mol2, SDF, SMILES, flexibase
3.34,13.76,-90.84,2,4,1, 349.454, 6

Similar to: 11616950, 11616951, 585202,
1530555
 
#6

Amidohydrolase AH-EFI: Acycloguanosine
ChemMol: 44001411, 97900312, 30100952
eMolecules: 29702921, 768732, 901331
Molport: MolPort-020-179-977, MolPort-001-889-834, MolPort-023-220-218
Acros Organics: 44524...295 total

ref: mol2, SDF, SMILES, flexibase
-1.61,-0.6,-19.69,4,8,0, 225.208, 4

Similar to: 1533112, 5854843, 6119299, 6578365, 6585462, ... 8 in total.
2047403
 
#7

eMolecules: 206842881
Molport: MolPort-001-785-903
Scientific Exchange (make on demand): POD_29/0640
Alinda: IBS-L0126092
American Custom Chemicals Corp.: NUC0002493...144 total

ref: mol2, SDF, SMILES, flexibase
-0.85,-5.31,-13.62,5,9,0, 267.245, 2

Similar to: 2169830, 3201876, 3201878, 3978047, 3978048, ... 8 in total.
3201878
 
#8

ChemMol: 30100490, 44000713
eMolecules: 206842881
Molport: MolPort-001-785-903
Scientific Exchange (make on demand): POD_29/0640
Alinda: IBS-L0126092...147 total

ref: mol2, SDF, SMILES, flexibase
-0.85,-5.18,-14.24,5,9,0, 267.245, 2

Similar to: 3830179, 3978047, 3978048, 5941250, 8580514, ... 14 in total.
1571045
 
#9

eMolecules: 6816633
Molport: MolPort-030-042-345, MolPort-002-733-851
Scientific Exchange (make on demand): POD_10/0369, POD_29/0641
AKOS: AKOS005638288
BioBlocks: A3759/0159386...113 total

ref: mol2, SDF, SMILES, flexibase
-1.52,-2.35,-147.83,4,12,-2, 345.208, 4
mid: mol2, SDF, SMILES, flexibase
-1.52,-3.5,-56.19,5,12,-1, 346.216, 4

Similar to: 3201889, 3201891, 3977897, 4097311, 4806442, ... 11 in total.
3201893
 
#10

eMolecules: 6816633
Molport: MolPort-002-733-851, MolPort-030-042-345
Scientific Exchange (make on demand): POD_29/0641, POD_10/0369
AKOS: AKOS005638288
BioBlocks: A3759/0159386...116 total

ref: mol2, SDF, SMILES, flexibase
-1.52,-3.4,-143.95,4,12,-2, 345.208, 4
mid: mol2, SDF, SMILES, flexibase
-1.52,-4.56,-52.46,5,12,-1, 346.216, 4

Similar to: 3977897, 4097311, 4806442, 8613167, 31519907, ... 14 in total.
3201891
 
#11

eMolecules: 6816633
Molport: MolPort-002-733-851, MolPort-030-042-345
Scientific Exchange (make on demand): POD_29/0641, POD_10/0369
AKOS: AKOS005638288
BioBlocks: A3759/0159386...112 total

ref: mol2, SDF, SMILES, flexibase
-1.52,-3.24,-145.96,4,12,-2, 345.208, 4
mid: mol2, SDF, SMILES, flexibase
-1.52,-4.39,-53.95,5,12,-1, 346.216, 4

Similar to: 3201893, 3581324, 3830180, 3860156, 3977897, ... 16 in total.
1717372
 
#12

ChemMol: 30109241
eMolecules: 737554, 534110
Molport: MolPort-002-579-049, MolPort-002-132-736
Scientific Exchange (make on demand): POD_55/0794
AK Scientific: Q263...81 total

ref: mol2, SDF, SMILES, flexibase
4.15,12.85,-36.39,1,3,1, 312.433, 9

Similar to: 1730540, 2003680, 5850426, 5853097, 32237161, ... 5 in total.
17146904
 
#13

ChemMol: 30101216, 44001625
eMolecules: 46538793, 1985404, 534226
Molport: MolPort-001-932-918
Scientific Exchange (make on demand): POD_38/0506
AK Scientific: H152...110 total

ref: mol2, SDF, SMILES, flexibase
2.92,5.45,-8.46,2,5,0, 265.338, 4
ref: mol2, SDF, SMILES, flexibase
2.92,5.45,-9.77,2,5,0, 265.338, 4

Similar to: 34441013, 1536067,
2014875
 
#14

Aldrich CPR: T100277|ALDRICH, L129054|ALDRICH
Ark Pharm Building Blocks: AK129712
Chembo Pharma: KB-222086
Mcule: MCULE-1629850473
Tetrahedron Building Blocks: TS24287...44 total

ref: mol2, SDF, SMILES, flexibase
2.67,7.19,-44.05,0,3,-1, 225.651, 5

Similar to: 32221633, 44125733,
3813088
 
#15

ChemMol: 30102636, 44002766
Enolase via KEGG (EFI): C04741_9
Molport: MolPort-020-001-257
TCM Database @ Taiwan: 44842
Acros Organics: 23502...133 total

ref: mol2, SDF, SMILES, flexibase
3.36,7.89,-49.67,2,5,-1, 353.479, 13
lo: mol2, SDF, SMILES, flexibase
3.36,5.91,-10.15,3,5,0, 354.487, 13

Similar to: 5820503, 5820607, 5820936, 5820938, 11592600, ... 13 in total.
905
 
#16

ChemMol: 30101821, 44002230
eMolecules: 520050
AKOS: AKOS001729401
APIChem: AC-12006
BioBlocks: A0567/0026158...123 total

ref: mol2, SDF, SMILES, flexibase
2.18,11.48,-8.91,0,6,0, 210.285, 3
mid: mol2, SDF, SMILES, flexibase
2.18,11.58,-23.57,1,6,1, 211.293, 3

Similar to: 1900, 1446096, 1584938, 1708611, 1708612, ... 6 in total.
968256
 
#17

ChemMol: 44002553, 30101807, 83600933, 96707760, 44009094
eMolecules: 476394, 206842879
Molport: MolPort-020-000-111, MolPort-008-348-989
Scientific Exchange (make on demand): M-144914, POD_60/0805
Acros Organics: 15167...323 total

ref: mol2, SDF, SMILES, flexibase
2.65,3.78,-41.15,3,1,1, 152.261, 0

Similar to: 1515191, 4076224, 4125087, 4125088, 4141357, ... 13 in total.
1550965
 
#18

FDA-approved drugs (via DSSTOX): 42
ref: mol2, SDF, SMILES, flexibase
0.39,2.67,-44.19,8,7,1, 238.3, 4
1530557
 
#19

FDA-approved drugs (via DSSTOX): 46
ref: mol2, SDF, SMILES, flexibase
-1.94,0,-115.01,7,5,2, 216.243, 7

Similar to: 5178691, 21992285, 31319567, 31333659, 32190607, ... 5 in total.
1529425
 
#20

ChemMol: 44002419, 30109232, 83600276
eMolecules: 2332249, 476636
Enolase via KEGG (EFI): C02378_1
Molport: MolPort-020-014-100
Acros Organics: 10330...220 total

ref: mol2, SDF, SMILES, flexibase
-0.09,2.56,-70.92,3,3,0, 131.175, 5
lo: mol2, SDF, SMILES, flexibase
-0.09,0.58,-45.33,4,3,1, 132.183, 5

Similar to: 38415787,
1530856
 
#21

ChemMol: 30102214
AK Scientific: H801
AKOS: AKOS004120070
APIChem: AC-12456
Bachem: Q-1020...104 total

ref: mol2, SDF, SMILES, flexibase
0.76,2.19,-10.22,3,4,0, 232.283, 2

Similar to: 3642235, 5923953, 5954857, 28767186, 28767188, ... 8 in total.
1530855
 
#22

ChemMol: 30102214
AK Scientific: H801
AKOS: AKOS004120070
APIChem: AC-12456
Bachem: Q-1020...100 total

ref: mol2, SDF, SMILES, flexibase
0.76,2.15,-10.17,3,4,0, 232.283, 2

Similar to: 1530856, 3642235, 5923953, 5954857, 39270288, ... 6 in total.
3798736
 
#23

FDA-approved drugs (via DSSTOX): 57
ref: mol2, SDF, SMILES, flexibase
2.54,-2.11,-43.93,3,7,1, 409.89, 10
mid: mol2, SDF, SMILES, flexibase
2.63,-2.15,-45.49,3,7,1, 409.89, 9
mid: mol2, SDF, SMILES, flexibase
2.63,-3.53,-41.65,3,7,1, 409.89, 9
mid: mol2, SDF, SMILES, flexibase
2.54,-2.25,-42.15,3,7,1, 409.89, 10
mid: mol2, SDF, SMILES, flexibase
2.63,-3.53,-41.65,3,7,1, 409.89, 9

Similar to: 5072567,
3604145
 
#24

Pharmeks: PHAR039095
FDA-approved drugs (via DSSTOX): 60
ref: mol2, SDF, SMILES, flexibase
-1.35,-9.08,-81.13,5,8,0, 365.411, 4

Similar to: 3978046, 4042226, 4534050, 19850111, 25073484, ... 12 in total.
3604143
 
#25

Pharmeks: PHAR039095
FDA-approved drugs (via DSSTOX): 60
ref: mol2, SDF, SMILES, flexibase
-1.35,-9.89,-83.59,5,8,0, 365.411, 4

Similar to: 3978046, 4042226, 4534050, 19850111, 25073484, ... 13 in total.
1607283
 
#26

Vitas-M: STK177241
Asinex (Depleted): BAS01172380
FDA-approved drugs (via DSSTOX): 63
ref: mol2, SDF, SMILES, flexibase
-0.87,-7.93,-79.79,4,7,0, 349.412, 4

Similar to: 3649954, 4062610, 4523361, 11592621, 13704471, ... 15 in total.
3812923
 
#27

ChemMol: 44027322, 51504830
Aldrich CPR: PH006888|ALDRICH
Element Store BB: b2star-54301-15-4
NCI Plated 2007: 154948, 156303, 141549
Ryan Scientific BB: 074-57676...76 total

ref: mol2, SDF, SMILES, flexibase
4.91,6.33,-44.52,2,6,0, 393.468, 5
hi: mol2, SDF, SMILES, flexibase
4.91,5.83,-16.62,2,6,0, 393.468, 5
hi: mol2, SDF, SMILES, flexibase
4.91,5.94,-47.33,1,6,-1, 392.46, 5

Similar to: 34616643,
1532525
 
#28

ChemMol: 30117010, 44002285, 30104734, 1201835, 30202711, 30101911, 1030664, 44006602
eMolecules: 3718009, 476877
Enolase via KEGG (EFI): C00062_2
Molport: MolPort-001-779-889, MolPort-002-914-791, MolPort-023-220-205
Acros Organics: 44602...699 total

ref: mol2, SDF, SMILES, flexibase
-3.63,0.33,-74.97,8,6,1, 175.212, 6
hi: mol2, SDF, SMILES, flexibase
3.64,10.11,-7.64,0,2,0, 328.209, 1

Similar to: 1532749,
1532749
 
#29

ChemMol: 44009536, 30202711, 30113761, 30107032, 1030663, 30104734, 44031755, 83600693, 44004212
eMolecules: 478568
Enolase via KEGG (EFI): C00062_1
Molport: MolPort-001-779-889
Acros Organics: 44602...373 total

ref: mol2, SDF, SMILES, flexibase
-3.63,0.35,-74.53,8,6,1, 175.212, 6

Similar to: 1532525,
1542905
 
#30

AK Scientific: K136
Aldrich CPR: PH009706|ALDRICH
Angene Building Blocks: AGN-PC-0TSAYI
Ark Pharm Building Blocks: AK129719
BOC Sciences BB: 101540-26-5...45 total

ref: mol2, SDF, SMILES, flexibase
2.43,1.85,-51.09,5,5,1, 372.561, 8

Similar to: 1846151,
1846151
 
#31

AK Scientific: K136
Aldrich CPR: PH009706|ALDRICH
Angene Building Blocks: AGN-PC-0TSAYI
Ark Pharm Building Blocks: AK129719
Chembo Pharma: KB-243241...38 total

ref: mol2, SDF, SMILES, flexibase
2.43,-7.63,-51.16,5,5,1, 372.561, 8

Similar to: 1542905,
14007
 
#32

ChemMol: 97900344, 44001552, 80101161, 30101051
eMolecules: 533825
Scientific Exchange (make on demand): F-434578
Acros Organics: 44955
Active BioPharma: 653...153 total

ref: mol2, SDF, SMILES, flexibase
0.72,0.6,-46.26,5,5,1, 267.349, 8
hi: mol2, SDF, SMILES, flexibase
0.72,-0.67,-12.7,4,5,0, 266.341, 8

Similar to: 113415, 5760254, 32219121, 32219122, 32219349, ... 10 in total.
394477
 
#33

Aldrich CPR: S424234|ALDRICH
American Custom Chemicals Corp.: CHM0290290
NCI Plated 2007: 72861
Prestwick Chemical: 107
Tetrahedron Building Blocks: TS78564...39 total

ref: mol2, SDF, SMILES, flexibase
0.47,-0.24,-19.78,1,5,0, 305.374, 5

Similar to: 30690717, 58,
2008250
 
#34

eMolecules: 555682, 4798205
Molport: MolPort-001-933-252, MolPort-035-395-713
AKOS: AKOS000715136
Aldrich CPR: L202495|ALDRICH
Asinex: BAS00444356...38 total

ref: mol2, SDF, SMILES, flexibase
0.99,4.51,-66.06,3,11,-1, 460.492, 5

Similar to: 4097284, 4534031, 11616761, 25759455, 31475144, ... 9 in total.
13545632
 
#35

AKOS: AKOS002270831
BePharm Building Blocks: B101507
BioSynth: W-105467
Chembo Pharma: KB-259831
Innovapharm: STT-00211815...168 total

ref: mol2, SDF, SMILES, flexibase
0.74,-0.67,-5.46,2,5,0, 184.195, 2
mid: mol2, SDF, SMILES, flexibase
0.04,-3.18,-35.95,1,5,-1, 183.187, 2
1734034
 
#36

eMolecules: 975635
AK Scientific: V0366
Anward: ANW-42190
FineTech: FT-0612170
Labotest: LT00159462...53 total

ref: mol2, SDF, SMILES, flexibase
2.95,10.36,-35.14,2,4,1, 328.432, 9

Similar to: 1999358, 3638030, 4215639, 5847548, 5847554, ... 13 in total.
2021263
 
#37

FDA-approved drugs (via DSSTOX): 106
ref: mol2, SDF, SMILES, flexibase
2.52,1.64,-58.04,2,7,0, 424.497, 10

Similar to: 33790477, 33790478, 33790479, 33790480, 34471060, ... 7 in total.
1530565
 
#38

FDA-approved drugs (via DSSTOX): 106
ref: mol2, SDF, SMILES, flexibase
2.52,1.77,-67.97,2,7,0, 424.497, 10

Similar to: 1542338, 2021263, 3781943, 3830269, 3919685, ... 18 in total.
3781943
 
#39

Bosche Scientific: B5488
FDA-approved drugs (via DSSTOX): 106
ref: mol2, SDF, SMILES, flexibase
2.52,1.64,-57.87,2,7,0, 424.497, 10

Similar to: 33790477, 33790478, 33790479, 33790480, 34328602, ... 12 in total.
1999382
 
#40

BOC Sciences BB: 2179-37-5
Tetrahedron Building Blocks: TS58045
ChEMBL DrugStore: CHEMBL2110767
ChEMBL19: CHEMBL2105930
ChemDB: 3965577...26 total

ref: mol2, SDF, SMILES, flexibase
4.88,2.25,-36.49,1,2,1, 290.471, 7

Similar to: 3651875, 3651877, 39240246,
1872015
 
#41

ChemMol: 44007768
Boerchem Pharmatech BB: BC224227
Lab Seeker Building Blocks: SC-20578
Toronto Research Chemicals: B165300
StruChem BB make-on-demand: SC-20578...39 total

ref: mol2, SDF, SMILES, flexibase
4.53,-0.61,-46.47,0,4,-1, 300.721, 3

Similar to: 33755338, 33755339, 33824810, 33824811, ... 5 in total.
968360
 
#42

Molport: MolPort-008-334-950, MolPort-023-278-114
AK Scientific: Z3089, V2115
AKOS: AKOS005661487, AKOS008105137
American Custom Chemicals Corp.: CHM0109693
Ark Pharm Building Blocks: AK122005...130 total

ref: mol2, SDF, SMILES, flexibase
4.27,12.85,-32.6,1,2,1, 308.445, 4

Similar to: 3634133, 4429664, 4429665, 5781644, 6095932, ... 24 in total.
895302
 
#43

ChemMol: 98000450
eMolecules: 476491
L99A non-binders: BENZYL-ALCOHOL
Molport: MolPort-001-783-216
TCM Database @ Taiwan: 25683...629 total

ref: mol2, SDF, SMILES, flexibase
1.27,1.82,-4.35,1,1,0, 108.14, 1

Similar to: 6578890, 33799380,
3812918
 
#44

ChemMol: 30105083
AK Scientific: K042
APIChem: AC-16059
Ark Pharm Building Blocks: AK129727
Bosche Scientific: B3630...87 total

ref: mol2, SDF, SMILES, flexibase
4.97,14.18,-37.2,1,3,1, 367.557, 10

Similar to: 34225163, 34225164, 34225165, 34225166, 34225168, ... 15 in total.
1532728
 
#45

ChemMol: 44013900
Enolase via KEGG (EFI): C00719_1
Molport: MolPort-002-324-173, MolPort-003-926-438
TCM Database @ Taiwan: 33962, 27286, tcm03_000877
Acros Organics: 20424...407 total

ref: mol2, SDF, SMILES, flexibase
-4.33,5.26,-31.5,0,3,0, 117.148, 2

Similar to: 895466,
1530567
 
#46

ChemMol: 97900551, 30108738, 44009123
eMolecules: 44696177
Molport: MolPort-008-313-770, MolPort-027-720-680, MolPort-005-977-072
Active BioPharma: 1224
AK Scientific: K005...156 total

ref: mol2, SDF, SMILES, flexibase
2.84,6.19,-41.47,3,4,1, 308.442, 11
hi: mol2, SDF, SMILES, flexibase
2.84,5.01,-5.89,2,4,0, 307.434, 11

Similar to: 1530568, 5352882, 5760467, 5760472, 5760527, ... 8 in total.
1530568
 
#47

ChemMol: 97900551, 44009123, 30108738
Molport: MolPort-005-977-072
Active BioPharma: 1224
AK Scientific: K005, W0012
AKOS: AKOS015841671...132 total

ref: mol2, SDF, SMILES, flexibase
2.84,6.17,-41.62,3,4,1, 308.442, 11
hi: mol2, SDF, SMILES, flexibase
2.84,4.89,-5.98,2,4,0, 307.434, 11

Similar to: 5352882, 5760467, 5760472, 5760527, 5760532, ... 8 in total.
83
 
#48

ChemMol: 44002291
eMolecules: 2724744
Molport: MolPort-003-666-134
AK Scientific: I014
BOC Sciences BB: 111244-96-3...81 total

ref: mol2, SDF, SMILES, flexibase
-4.01,2.07,-34.67,2,4,1, 161.225, 4

Similar to: 3830314,
2041046
 
#49

ChEBI: CHEBI:31279, CHEBI:37937
ChEMBL DrugStore: CHEMBL1200918, CHEMBL1201260
ChEMBL12: CHEMBL1200918, CHEMBL1201260
ChEMBL19: CHEMBL1200918, CHEMBL1201260
ChemDB: 3965638...34 total

ref: mol2, SDF, SMILES, flexibase
1.19,-2.16,-27.51,3,3,1, 178.259, 4
1530569
 
#50

ChemMol: 80101218, 30106626, 44024302, 44002975, 30102974, 80101434
eMolecules: 901481
Molport: MolPort-001-759-082, MolPort-003-666-876
AK Scientific: K094
AKOS: AKOS015994663...152 total

ref: mol2, SDF, SMILES, flexibase
2.30,4.82,-43.49,3,5,1, 326.457, 12
hi: mol2, SDF, SMILES, flexibase
2.30,3.64,-8.33,2,5,0, 325.449, 12

Similar to: 1530570, 39383125, 39383126, 39383127, 39383128, ... 10 in total.
1530570
 
#51

ChemMol: 30102974, 44002975, 80101218, 30106626, 80101434, 44024302
eMolecules: 901481
Molport: MolPort-003-666-876, MolPort-001-759-082
AK Scientific: K094
AKOS: AKOS015994663...148 total

ref: mol2, SDF, SMILES, flexibase
2.30,4.8,-43.51,3,5,1, 326.457, 12
hi: mol2, SDF, SMILES, flexibase
2.30,3.53,-8.45,2,5,0, 325.449, 12

Similar to: 39383125, 39383126, 39383127, 39383128, 39383134, ... 10 in total.
2032320
 
#52

Ark Pharm Building Blocks: AK129731
Chembo Pharma: KB-216021
Toronto Research Chemicals: B675400
AK Scientific (Depleted): 67962
ChEMBL DrugStore: CHEMBL357995...37 total

ref: mol2, SDF, SMILES, flexibase
5.14,1.15,-32.83,3,5,1, 381.496, 9

Similar to: 5821326, 5821333, 38216344, 38216345, ... 5 in total.
1542901
 
#53

Ark Pharm Building Blocks: AK129731
Chembo Pharma: KB-216021
Toronto Research Chemicals: B675400
AK Scientific (Depleted): 67962
ChEMBL DrugStore: CHEMBL357995...40 total

ref: mol2, SDF, SMILES, flexibase
5.14,11.58,-32.31,3,5,1, 381.496, 9
hi: mol2, SDF, SMILES, flexibase
5.14,10.57,-9.55,2,5,0, 380.488, 9

Similar to: 2032320, 5821326, 5821333, 38216344, 38216345, ... 5 in total.
1668588
 
#54

Ark Pharm Building Blocks: AK-47758
BOC Sciences BB: 1808-12-4
Toronto Research Chemicals: B678525
BindingDB.org: 81465
ChEBI: CHEBI:59177...34 total

ref: mol2, SDF, SMILES, flexibase
4.31,1.67,-36.2,1,2,1, 335.265, 6

Similar to: 34581453, 34581454, 34581455,
2570830
 
#55

Tetrahedron Building Blocks: TS69052
Toronto Research Chemicals: B689280
AK Scientific (Depleted): 67776
Ark Pharm BB (Depleted): AK129733
BindingDB.org: 50011875...28 total

ref: mol2, SDF, SMILES, flexibase
3.17,8.92,-10.07,0,4,0, 393.697, 1
mid: mol2, SDF, SMILES, flexibase
3.17,9.86,-33.76,1,4,1, 394.705, 1

Similar to: 3652485, 31494431, 31494433, 31494898, 31494899, ... 8 in total.
5191
 
#56

ChemMol: 30100960, 30104673
AK Scientific: H747
Anward: ANW-42638
APIChem: AC-15509, AC-11046
BioSynth: Q-200767...80 total

ref: mol2, SDF, SMILES, flexibase
2.46,8.54,-38.15,1,5,1, 308.398, 8

Similar to: 35790647,
1843304
 
#57

ChemMol: 30115830
APIChem: AC-22827
Chembo Pharma: KB-48482, KB-223640
Vesino Industrial Co Ltd: VZ23306
Alfa Chemistry (Depleted): ACM34461739...30 total

ref: mol2, SDF, SMILES, flexibase
4.38,0.81,-47.11,1,5,-1, 325.388, 8

Similar to: 34884325,
1843306
 
#58

ChemMol: 30115830
APIChem: AC-22827
Chembo Pharma: KB-48482, KB-223640
Vesino Industrial Co Ltd: VZ23306
Alfa Chemistry (Depleted): ACM34461739...29 total

ref: mol2, SDF, SMILES, flexibase
4.38,0.81,-47.1,1,5,-1, 325.388, 8

Similar to: 34884325,
3813061
 
#59

ChemMol: 30104439, 44027104, 97900410
eMolecules: 535080
Active BioPharma: 818
Anward: ANW-45473
APIChem: AC-8115...118 total

ref: mol2, SDF, SMILES, flexibase
3.45,4.6,-52.39,3,7,-1, 363.415, 8

Similar to: 5162348, 31361452, 34660221, 34662850, 38796231, ... 6 in total.
2009463
 
#60

ChemMol: 97301157
Ark Pharm Building Blocks: AK129735
Chembo Pharma: KB-221349
Molport BB: MolPort-006-123-992
Tetrahedron Building Blocks: TS54793...33 total

ref: mol2, SDF, SMILES, flexibase
2.03,-0.62,-44.8,3,4,1, 249.334, 6

Similar to: 3650517, 4214111, 5352866, 5352888, 5353162, ... 58 in total.
3812876
 
#61

ChemMol: 30108736
APIChem: AC-1117
BOC Sciences BB: 27591-01-1
MicroSource Pharmakon: 01505551
MicroSource US Drugs: 01505551...56 total

ref: mol2, SDF, SMILES, flexibase
2.58,5.22,-45.61,3,4,1, 292.399, 6

Similar to: 34360377, 34360393, 34360394, 34360395, 39244524, ... 10 in total.
1530571
 
#62

ChemMol: 97900391, 30104623, 44009323, 44004137
eMolecules: 1933757, 535324
Molport: MolPort-002-163-732, MolPort-027-564-859
Active BioPharma: 769
AKOS: AKOS002313325...160 total

ref: mol2, SDF, SMILES, flexibase
1.75,12.45,-41.93,1,7,1, 386.52, 6
mid: mol2, SDF, SMILES, flexibase
1.75,10.24,-12.76,0,7,0, 385.512, 6

Similar to: 34225217, 34331300, 34331301, 34609117, ... 4 in total.
3651680
 
#63

ChemMol: 30105096
APIChem: AC-16078
Bosche Scientific: B3641
Toronto Research Chemicals: B689920, B689922
AKOS BB (make-on-demand): AKOS015962208...61 total

ref: mol2, SDF, SMILES, flexibase
1.49,-2.08,-4.92,2,5,0, 212.249, 3

Similar to: 32166763, 32166765, 968345,
2002230
 
#64

Tetrahedron Building Blocks: TS61304
Toronto Research Chemicals: B689930
Alfa Chemistry (Depleted): ACM22131357
BOC Sciences BB (Depleted): 28875-47-0
ChEMBL DrugStore: CHEMBL1697825...23 total

ref: mol2, SDF, SMILES, flexibase
4.69,-0.75,-46.26,2,5,1, 317.457, 11

Similar to: 3651835, 21629629, 21629715, 21629743, 21629761, ... 8 in total.
2038967
 
#65

Toronto Research Chemicals: B690035, B690037
ChEMBL DrugStore: CHEMBL2104197
ChEMBL19: CHEMBL2104197
ChemDB: 7552380
Collaborative Drug Discovery: 47655...16 total

ref: mol2, SDF, SMILES, flexibase
1.58,-12.31,-19.04,4,7,0, 353.853, 3

Similar to: 6505261, 6505262, 6524610, 31483699, 34337302, ... 12 in total.
1678302
 
#66

ChemMol: 30116717
APIChem: AC-24365
Toronto Research Chemicals: B690050
BindingDB.org: 85220
BOC Sciences BB (Depleted): 15686-37-0...26 total

ref: mol2, SDF, SMILES, flexibase
4.67,3.3,-32.44,1,1,1, 294.462, 4

Similar to: 3650497, 3650498, 3650500, 5688803, 33826286, ... 7 in total.
3782818
 
#67

ChemMol: 30102851, 44002898
Molport: MolPort-003-845-570
AKOS: AKOS015888154
Angene Building Blocks: AGN-PC-0POFHL
Apexmol Building Blocks: AM84369...118 total

ref: mol2, SDF, SMILES, flexibase
4.55,10.46,-102.72,0,9,-2, 438.447, 7
mid: mol2, SDF, SMILES, flexibase
4.55,11.48,-77.52,1,9,-1, 439.455, 7
lo: mol2, SDF, SMILES, flexibase
4.55,11.56,-45.76,2,9,0, 440.463, 7

Similar to: 12503180,
1641275
 
#68

NCI Plated 2007: 27690
ChEMBL DrugStore: CHEMBL392861
ChEMBL12: CHEMBL392861
ChEMBL19: CHEMBL392861
ChemDB: 4905336...14 total

ref: mol2, SDF, SMILES, flexibase
1.57,2.54,-17.02,3,4,0, 186.255, 4
1641276
 
#69

ChEMBL DrugStore: CHEMBL392861
ChEMBL12: CHEMBL392861
ChEMBL19: CHEMBL392861
ChemDB: 4905336
Collaborative Drug Discovery: 47657...12 total

ref: mol2, SDF, SMILES, flexibase
1.57,2.54,-17.28,3,4,0, 186.255, 4

Similar to: 3635618,
1641277
 
#70

ChEMBL DrugStore: CHEMBL392861
ChEMBL12: CHEMBL392861
ChEMBL19: CHEMBL392861
ChemDB: 4905336
Collaborative Drug Discovery: 47657...12 total

ref: mol2, SDF, SMILES, flexibase
1.57,2.26,-15.31,3,4,0, 186.255, 4

Similar to: 3635618,
1641278
 
#71

ChEMBL DrugStore: CHEMBL392861
ChEMBL12: CHEMBL392861
ChEMBL19: CHEMBL392861
ChemDB: 4905336
Collaborative Drug Discovery: 47657...12 total

ref: mol2, SDF, SMILES, flexibase
1.57,2.17,-15.26,3,4,0, 186.255, 4

Similar to: 3635618,
1847743
 
#72

eMolecules: 950766, 2080822
Molport: MolPort-001-783-427, MolPort-002-116-269
AKOS: AKOS001662910
ChemBridge: 5541803
ChemDiv: 4435-0092...51 total

ref: mol2, SDF, SMILES, flexibase
4.03,11.8,-34.34,1,3,1, 290.427, 8

Similar to: 4216881, 4833176, 4833179, 31560020, ... 4 in total.
3079342
 
#73

ChemMol: 44007769
Molport: MolPort-003-666-136
Acros Organics: 10824
Alfa-Aesar: L06674
Boerchem Pharmatech BB: BC224240...127 total

ref: mol2, SDF, SMILES, flexibase
-4.14,1.5,-35.46,2,4,1, 147.198, 4

Similar to: 6382231, 6424776,
5318629
 
#74

FDA-approved drugs (via DSSTOX): 193
ref: mol2, SDF, SMILES, flexibase
-1.73,-13.68,-47.67,3,9,-1, 299.288, 2

Similar to: 15848217,
1529732
 
#75

ChemMol: 30200589, 30101055
eMolecules: 1987394
Enolase via KEGG (EFI): C03727_1
Acros Organics: 22581
AK Scientific: 6731AB...116 total

ref: mol2, SDF, SMILES, flexibase
-3.26,-3.13,-69.38,3,5,-1, 178.189, 5

Similar to: 1596709, 3647393, 3647395, 3647396, 3647398, ... 5 in total.
1596709
 
#76

eMolecules: 1987394
Enolase via KEGG (EFI): C03727_2
Aldrich CPR: PH000114|ALDRICH
American Custom Chemicals Corp.: AAA0006249
Element Store BB: b2star-638-23-3...54 total

ref: mol2, SDF, SMILES, flexibase
-3.26,2.3,-63.89,3,5,-1, 178.189, 5
hi: mol2, SDF, SMILES, flexibase
-3.26,1.98,-92.8,2,5,-2, 177.181, 5

Similar to: 3647393, 3647395, 3647396, 3647398, ... 5 in total.
1093
 
#77

Aldrich CPR: PH011566|ALDRICH
Chembo Pharma: KB-205874
NCI Plated 2007: 9916
Tetrahedron Building Blocks: TS56906
ChEMBL DrugStore: CHEMBL1697828...301 total

ref: mol2, SDF, SMILES, flexibase
1.25,1.58,-13.51,3,4,0, 237.097, 3
1764156
 
#78

eMolecules: 4399324, 1052678
Scientific Exchange (make on demand): X-030846
AKOS: AKOS000485050
Aldrich CPR: S385433|ALDRICH
Alinda: IBS-L0059259...47 total

ref: mol2, SDF, SMILES, flexibase
0.80,-1.78,-56.84,3,6,-1, 270.334, 6
ref: mol2, SDF, SMILES, flexibase
0.80,-2.21,-10.74,4,6,0, 271.342, 6
lo: mol2, SDF, SMILES, flexibase
1.17,0.18,-13.92,4,6,0, 271.342, 5

Similar to: 34653487,
3079340
 
#79

ChemMol: 30107504, 1030424, 44005717, 80101467
Enolase via KEGG (EFI): C00318_1
Molport: MolPort-001-793-028
Scientific Exchange (make on demand): F-396252, F-446323
Acros Organics: 10845...381 total

ref: mol2, SDF, SMILES, flexibase
-4.57,4.42,-54.16,1,4,0, 161.201, 4

Similar to: 4831675, 4831676,
1530579
 
#80

ChemMol: 44002314, 1202854, 30101944, 97900698
eMolecules: 901524
Active BioPharma: 1488
AK Scientific: W0023
Angene Building Blocks: AGN-PC-0U1QFR...233 total

ref: mol2, SDF, SMILES, flexibase
3.56,7.38,-51.26,4,6,1, 407.49, 10
hi: mol2, SDF, SMILES, flexibase
3.56,6.05,-14.85,3,6,0, 406.482, 10

Similar to: 1530580, 1540640,
1530580
 
#81

ChemMol: 1202854, 97900698, 44002314, 30101944
eMolecules: 901524
Active BioPharma: 1488
AK Scientific: W0023
Angene Building Blocks: AGN-PC-0U1QFR...221 total

ref: mol2, SDF, SMILES, flexibase
3.56,7.36,-51.12,4,6,1, 407.49, 10
hi: mol2, SDF, SMILES, flexibase
3.56,5.94,-15.03,3,6,0, 406.482, 10

Similar to: 1540640, 1530579,
1530581
 
#82

FDA-approved drugs (via DSSTOX): 209
ref: mol2, SDF, SMILES, flexibase
-1.70,-5.88,-82.39,4,7,0, 367.814, 4

Similar to: 1530582, 3830390, 4536411, 7996893, 9213043, ... 21 in total.
1530582
 
#83

Prestwick Chemical: 485
FDA-approved drugs (via DSSTOX): 209
ref: mol2, SDF, SMILES, flexibase
-1.70,-5.88,-90.38,4,7,0, 367.814, 4

Similar to: 4536411, 7996893, 9213043, 9230244, 35024376, ... 19 in total.
3812869
 
#84

Bosche Scientific: C2773
Prestwick Chemical: 485, 1102
Apollo Scientific (Depleted): BIM0109
FDA-approved drugs (via DSSTOX): 209
ref: mol2, SDF, SMILES, flexibase
-1.70,-5.02,-80.94,4,7,0, 367.814, 4

Similar to: 4536411, 7996893, 9213043, 9230244, 35024376, ... 22 in total.
1530583
 
#85

FDA-approved drugs (via DSSTOX): 210
ref: mol2, SDF, SMILES, flexibase
-1.97,-7.58,-95.67,5,8,0, 363.395, 4

Similar to: 3830391, 3830392, 3830393, 4097292, 7997876, ... 14 in total.
1530585
 
#86

eMolecules: 1450730
Molport: MolPort-001-996-431
AKOS: AKOS000714959
Asinex: BAS04381603
ChemDiv: 5181-0591...55 total

ref: mol2, SDF, SMILES, flexibase
-0.47,5.22,-65.76,2,11,-1, 461.505, 7

Similar to: 1530586, 3830394, 3830395, 3830396, 3917768, ... 12 in total.
3776970
 
#87

FDA-approved drugs (via DSSTOX): 228
ref: mol2, SDF, SMILES, flexibase
-1.68,-6.84,-92.65,5,8,0, 389.433, 5

Similar to: 4474443, 11592640, 11592641, 11592642, 11592643, ... 22 in total.
2009222
 
#88

FDA-approved drugs (via DSSTOX): 228
ref: mol2, SDF, SMILES, flexibase
-1.68,-6.98,-87.28,5,8,0, 389.433, 5

Similar to: 4474443, 11592640, 11592641, 11592642, 11592643, ... 31 in total.
1542915
 
#89

MicroSource Pharmakon: 01502029
MicroSource US Drugs: 01502029
ChEMBL12: CHEMBL1624586, CHEMBL1565861
ChEMBL19: CHEMBL1565861, CHEMBL1624586
ChemDB: 3965915...24 total

ref: mol2, SDF, SMILES, flexibase
-5.52,-10.86,-113.03,3,12,-1, 531.548, 8

Similar to: 2555404, 3830466, 3830467, 3977820, 3977821, ... 7 in total.
2555404
 
#90

MicroSource Pharmakon: 01502029
MicroSource US Drugs: 01502029
ChEMBL12: CHEMBL1624586, CHEMBL1565861
ChEMBL19: CHEMBL1565861, CHEMBL1624586
ChemDB: 3965915...25 total

ref: mol2, SDF, SMILES, flexibase
-5.52,-10.86,-96.42,3,12,-1, 531.548, 8

Similar to: 3977820, 3977821, 8035125,
2570895
 
#91

ChemMol: 30101980, 2001102, 96708140, 44002338, 97900771
eMolecules: 901601
ACT Chemical BB: ACT02648
Active BioPharma: 1607
AKOS: AKOS015842517...265 total

ref: mol2, SDF, SMILES, flexibase
3.61,5.33,-11.94,2,5,0, 381.379, 4

Similar to: 3948753, 34232022, 34232689, 34340813, 34341012, ... 30 in total.
3813069
 
#92

ChemMol: 97900043, 30104621, 44024417
Active BioPharma: 93
AK Scientific: M156
APIChem: AC-15451
BioSynth: Q-200818...64 total

ref: mol2, SDF, SMILES, flexibase
2.65,6.93,-45.42,4,7,1, 380.509, 10

Similar to: 4072242, 4072243, 5167541, 5167543, 5167545, ... 10 in total.
2001884
 
#93

ChemMol: 97900043, 30104621, 44024417
Active BioPharma: 93
AK Scientific: M156
APIChem: AC-15451
BioSynth: Q-200818...63 total

ref: mol2, SDF, SMILES, flexibase
2.65,-1.47,-45.43,4,7,1, 380.509, 10

Similar to: 4072242, 4072243, 5167541, 5167543, 5167545, ... 10 in total.
1530596
 
#94

FDA-approved drugs (via DSSTOX): 241
ref: mol2, SDF, SMILES, flexibase
-1.49,-4.95,-89.03,4,7,0, 347.396, 4

Similar to: 3830500, 3830502, 3977822, 5305555, 5791471, ... 27 in total.
3202703
 
#95

Chembo Pharma: KB-277444
Ark Pharm BB (Depleted): AK129741
BindingDB.org: 50350473
Biocyc via PubChem: CPD-9228
ChEBI: CHEBI:3537...82 total

ref: mol2, SDF, SMILES, flexibase
-4.26,9.17,-51.68,1,7,0, 415.496, 6

Similar to: 34330603, 34330604, 34330605, 34330606, ... 7 in total.
3202700
 
#96

BindingDB.org: 50350473
ChEMBL12: CHEMBL160053, CHEMBL316157, CHEMBL287901, CHEMBL1615500
ChEMBL19: CHEMBL2079707, CHEMBL160053, CHEMBL1615500
ChemDB: 6919919, 5580356
Collaborative Drug Discovery: 15126...25 total

ref: mol2, SDF, SMILES, flexibase
-4.26,8.88,-59.37,1,7,0, 415.496, 6

Similar to: 3202703, 34330603, 34330604, 34330605, 34330606, ... 7 in total.
3202698
 
#97

BindingDB.org: 50350473
ChEMBL12: CHEMBL160053, CHEMBL316157, CHEMBL287901, CHEMBL1615500
ChEMBL19: CHEMBL160053, CHEMBL1615500, CHEMBL2079707
ChemDB: 6919919, 5580356
Collaborative Drug Discovery: 15126...23 total

ref: mol2, SDF, SMILES, flexibase
-4.26,8.93,-53.87,1,7,0, 415.496, 6

Similar to: 3202700, 3202703, 34330603, 34330604, 34330605, ... 7 in total.
1532351
 
#98

BindingDB.org: 50350473
ChEMBL DrugStore: CHEMBL316157
ChEMBL12: CHEMBL316157, CHEMBL287901, CHEMBL160053, CHEMBL1615500
ChEMBL19: CHEMBL160053, CHEMBL1615500, CHEMBL2079707
ChemDB: 6919919...26 total

ref: mol2, SDF, SMILES, flexibase
-4.26,9.12,-59.57,1,7,0, 415.496, 6

Similar to: 3202698, 3202700, 3202703, 34330603, 34330604, ... 7 in total.
1530597
 
#99

ChEMBL12: CHEMBL1161461
ChEMBL19: CHEMBL1161461
ChemDB: 3965937
FDA-approved drugs (via DSSTOX): 246
PubChem: 22801814...12 total

ref: mol2, SDF, SMILES, flexibase
-0.36,4.81,-86.5,4,7,0, 349.412, 4
hi: mol2, SDF, SMILES, flexibase
-0.36,4.48,-59.32,3,7,-1, 348.404, 4

Similar to: 2020074, 3830515, 3830516, 3830517, 3978030, ... 36 in total.
3792909
 
#100

Chembo Pharma: KB-80684, KB-68967
Element Store BB: b2star-153504-70-2
Toronto Research Chemicals: C283500
Tractus: TRA0006657
Alfa Chemistry (Depleted): ACM173553372...30 total

ref: mol2, SDF, SMILES, flexibase
1.76,-1.13,-38.81,1,2,1, 200.327, 0

Similar to: 8699,

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 = 178 ) limit 0,100

Smiles were