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Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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1673034
 
#1

eMolecules: 508407
L99A non-binders: CAMPHENE
Molport: MolPort-001-785-795
TCM Database @ Taiwan: 25871
Acros Organics: 29557...120 total

ref: mol2, SDF, SMILES, flexibase
3.33,2.28,-0.47,0,0,0, 136.238, 0
968230
 
#2

eMolecules: 508407
L99A non-binders: CAMPHENE
Molport: MolPort-001-785-795
TCM Database @ Taiwan: 27887, tcm03_001119
UEFS Natural Products: uefs-97...107 total

ref: mol2, SDF, SMILES, flexibase
3.33,2.27,-0.45,0,0,0, 136.238, 0
967520
 
#3

ChemMol: 30111163, 30104682
L99A non-binders: DL-CAMPHOR, D-CAMPHOR
Molport: MolPort-002-506-944, MolPort-001-793-333
TCM Database @ Taiwan: 25872
Acros Organics: 10819...288 total

ref: mol2, SDF, SMILES, flexibase
2.16,5.58,-4.65,0,1,0, 152.237, 0

Similar to: 1720747, 2170876, 4082362, 4082363, 4277011, ... 53 in total.
967521
 
#4

ChemMol: 30104682, 30111163
L99A non-binders: D-CAMPHOR, DL-CAMPHOR
Molport: MolPort-002-506-944
TCM Database @ Taiwan: 27778, tcm03_001122
Acros Organics: 16464...239 total

ref: mol2, SDF, SMILES, flexibase
2.16,5.58,-4.63,0,1,0, 152.237, 0

Similar to: 4082362, 4082363, 4277011, 4429850, 4583026, ... 49 in total.
1532735
 
#5

eMolecules: 478399
L99A non-binders: 1-OCTANOL
TCM Database @ Taiwan: 26586, tcm03_006445
Acros Organics: 43458, 15063, 22018
Alfa-Aesar: H36188...179 total

ref: mol2, SDF, SMILES, flexibase
3.14,3.47,-2.34,1,1,0, 130.231, 6

Similar to: 4202510, 4202515, 4521552, 4600152, 6920384, ... 11 in total.
1669417
 
#6

L99A non-binders: DIBUTYL-DISULFIDE
Acros Organics: 10792
Angene Building Blocks: AGN-PC-0JKAKD
Anward: ANW-34465
Chembo Pharma: KB-49735...32 total

ref: mol2, SDF, SMILES, flexibase
4.21,1.74,-1.79,0,0,0, 178.366, 7

Similar to: 2581431,
409175
 
#7

L99A non-binders: 1,1-DIETHYLUREA
Scientific Exchange (make on demand): M-817551
Acros Organics: 40755
Aldrich CPR: S586188|ALDRICH
Anward: ANW-34654...44 total

ref: mol2, SDF, SMILES, flexibase
0.37,1.06,-8.35,2,3,0, 116.164, 2
388369
 
#8

ChemMol: 1037724
L99A non-binders: 3,5-DICHLOROANISOLE
Molport: MolPort-002-461-799
Acros Organics: 16922
AK Scientific: I263...33 total

ref: mol2, SDF, SMILES, flexibase
3.28,0.93,-2.18,0,1,0, 177.03, 1

Similar to: 39274391, 39282531, 39282539,
1699890
 
#9

L99A non-binders: MESITYLENE
Molport: MolPort-001-757-274
Acros Organics: 12558, 16132
AK Scientific: X8424
Alfa-Aesar: 39589...340 total

ref: mol2, SDF, SMILES, flexibase
3.21,2.17,-2.16,0,0,0, 120.195, 0
2034399
 
#10

ChemMol: 44020650
L99A non-binders: 3-METHYLPYRROLE
L99A/M102Q binders: 3-METHYLPYRROLE
A&J Pharmtech: AJ-00369
ACT Chemical BB: ACT05027...41 total

ref: mol2, SDF, SMILES, flexibase
1.23,3.06,-3.54,1,1,0, 81.118, 0

Similar to: 2585418,
1693339
 
#11

L99A non-binders: 2,5-DIMETHYLFURAN
Molport: MolPort-016-633-152
Acros Organics: 17603
Alfa-Aesar: A12833
Angene Building Blocks: AGN-PC-0BT0GY...68 total

ref: mol2, SDF, SMILES, flexibase
1.40,4.08,-3.85,0,1,0, 96.129, 0
897142
 
#12

eMolecules: 501943
L99A non-binders: P-CRESOL
Molport: MolPort-000-872-040
TCM Database @ Taiwan: tcm03_001706, 30285
Acros Organics: 40574...474 total

ref: mol2, SDF, SMILES, flexibase
1.91,2.31,-3.68,1,1,0, 108.14, 0

Similar to: 39248653,
6827587
 
#13

ChemMol: 1200709, 98000173, 44009759, 1035868
eMolecules: 487208
L99A non-binders: 1,4-DIIODOBENZENE
Molport: MolPort-001-768-477
Acros Organics: 18597...64 total

ref: mol2, SDF, SMILES, flexibase
4.10,6.67,-1.02,0,0,0, 329.906, 0
6827585
 
#14

ChemMol: 44009757, 30115069, 1035866
L99A non-binders: 1,2-DIIODOBENZENE
Acros Organics: 21840
AK Scientific: X0129
AKOS: AKOS009156949...39 total

ref: mol2, SDF, SMILES, flexibase
4.05,6.54,-2.55,0,0,0, 329.906, 0
2022414
 
#15

ChemMol: 30110364, 1036741, 98000704, 1201146, 44009030
eMolecules: 477838
L99A non-binders: PENTAFLUOROANILINE
Molport: MolPort-016-581-953
Scientific Exchange (make on demand): M-142660...98 total

ref: mol2, SDF, SMILES, flexibase
1.95,2.73,-2.75,2,1,0, 183.079, 0

Similar to: 34628212,
164838
 
#16

CCP W191G non-binders: MFCD00007763
ChemMol: 44009026, 98000602, 1201135, 1036763, 30100318
eMolecules: 493075
L99A non-binders: 3,5-DIFLUOROANILINE
L99A/M102Q binders: 3,5-DIFLUOROANILINE...101 total

ref: mol2, SDF, SMILES, flexibase
1.27,2.5,-3.26,2,1,0, 129.109, 0
157573
 
#17

ChemMol: 98000706, 30100500, 44008051, 1202409, 1036761
eMolecules: 501893
L99A non-binders: 2,4-DIFLUOROANILINE
L99A/M102Q binders: 2,4-DIFLUOROANILINE
Molport: MolPort-000-003-205...85 total

ref: mol2, SDF, SMILES, flexibase
1.68,2.52,-3.6,2,1,0, 129.109, 0
157599
 
#18

ChemMol: 1202396, 1036988, 96707614, 44009694, 98000703
eMolecules: 511418
L99A non-binders: 2-FLUOROANILINE
L99A/M102Q binders: 2-FLUOROANILINE
Acorn PharmaTech: ACN-S002161...120 total

ref: mol2, SDF, SMILES, flexibase
1.54,2.46,-3.44,2,1,0, 111.119, 0
1532777
 
#19

ChemMol: 44027857
L99A non-binders: TRANS-CINNAMALDEHYDE
Molport: MolPort-000-871-213
TCM Database @ Taiwan: 25693, tcm03_001427, tcm03_001430
Acros Organics: 11035...178 total

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

Similar to: 13523661,
4528806
 
#20

ChemMol: 44016787
eMolecules: 206843042
L99A non-binders: BENZALDEHYDE-OXIME
Molport: MolPort-000-883-500
AK Scientific: R588...91 total

ref: mol2, SDF, SMILES, flexibase
2.36,2.47,-5.63,1,2,0, 121.139, 1
ref: mol2, SDF, SMILES, flexibase
1.54,2.55,-3.29,0,2,0, 121.139, 2
ref: mol2, SDF, SMILES, flexibase
2.36,2.32,-5.07,1,2,0, 121.139, 1

Similar to: 33838556,
164410
 
#21

ChemMol: 97806498, 1032314, 1033904, 30100649, 44009046, 1201152, 98000865, 1033617
eMolecules: 490436
L99A non-binders: 2,4-DIFLUOROPHENOL
L99A/M102Q binders: 2,4-DIFLUOROPHENOL
Acros Organics: 24320...67 total

ref: mol2, SDF, SMILES, flexibase
1.97,1.77,-4.39,1,1,0, 130.093, 0

Similar to: 389659,
404329
 
#22

CCP W191G non-binders: MFCD00002256
ChemMol: 44022717, 98000250, 1033934, 1202033, 1032344, 1033647
eMolecules: 492611
L99A non-binders: 3-CHLOROPHENOL
L99A/M102Q binders: 3-CHLOROPHENOL...106 total

ref: mol2, SDF, SMILES, flexibase
2.11,2.15,-3.66,1,1,0, 128.558, 0

Similar to: 6091355,
1570209
 
#23

ChemMol: 44033804
L99A non-binders: AZULENE
TCM Database @ Taiwan: tcm03_000767
Acros Organics: 10518
AKOS: AKOS015840881...77 total

ref: mol2, SDF, SMILES, flexibase
3.17,1.37,-6.1,0,0,0, 128.174, 0
1706876
 
#24

ChemMol: 30104044, 2001092, 44003710, 96700228, 1035704, 1203620
eMolecules: 532100
L99A non-binders: QUINOLINE
Molport: MolPort-000-871-497
Scientific Exchange (make on demand): F-362828...174 total

ref: mol2, SDF, SMILES, flexibase
2.31,4.49,-3.03,1,1,0, 133.194, 0

Similar to: 21789520, 21800314, 31993397, 32115755, 34540813, ... 17 in total.
895354
 
#25

CCP W191G binders: MFCD00011732
ChemMol: 1201317, 30109463, 44032176, 1201371, 44007070, 97806686, 44014864
L99A non-binders: PYRIDINE
Acros Organics: 39680, 18007, 44213, 30248, 21456, 36442, 38656, 13287, 17701, 18367, 22228, 35148, 13178, 41853, 29086, 44790, 42713, 16657, 33942, 41854
AK Scientific: O995...2841 total

ref: mol2, SDF, SMILES, flexibase
0.70,2.74,-3.95,0,1,0, 79.102, 0
lo: mol2, SDF, SMILES, flexibase
0.70,3.2,-29.69,1,1,1, 80.11, 0
2041074
 
#26

ChemMol: 1030843
L99A non-binders: FURAN
Acros Organics: 18111
Alfa-Aesar: L13304, 42254, 39594, 38994, 30760, A13102, 43291, 41820, 39550, 36551, 22904, L13961, 42348, 41819, 39460, 32468
BOC Sciences BB: 110-00-9...248 total

ref: mol2, SDF, SMILES, flexibase
0.96,2.44,-3.13,0,1,0, 68.075, 0
154777
 
#27

L99A non-binders: ANTHRANIL
Acros Organics: 16301
Anward: ANW-41446
BioSynth: W-200267
Chembo Pharma: KB-163705...39 total

ref: mol2, SDF, SMILES, flexibase
1.73,4.14,-8.04,0,2,0, 119.123, 0

Similar to: 39133572, 39133594,
157161
 
#28

ChemMol: 98000337, 30100747, 83601313, 1037379, 44008320, 1202139
L99A non-binders: 2-FLUOROBENZALDEHYDE
Acros Organics: 11932
AKOS: AKOS000119733
Alfa-Aesar: A13800...85 total

ref: mol2, SDF, SMILES, flexibase
1.84,4.29,-10.16,0,1,0, 124.114, 1
899417
 
#29

ChemMol: 30106299, 98000304, 83602330, 30106286, 44024952, 1200353
eMolecules: 480133
L99A non-binders: 3-FLUOROBENZONITRILE
Molport: MolPort-002-501-394, MolPort-000-872-079
Acorn PharmaTech: ACN-S002225...359 total

ref: mol2, SDF, SMILES, flexibase
1.69,4.88,-5.05,0,1,0, 103.124, 0
8294952
 
#30

ChemMol: 1036108
L99A non-binders: 1-VINYLIMIDAZOLE
L99A/M102Q non-binders: 1-VINYLIMIDAZOLE
Alfa-Aesar: L16174
Angene Building Blocks: AGN-PC-0JL713...99 total

ref: mol2, SDF, SMILES, flexibase
0.30,4.66,-6.2,0,2,0, 94.117, 1
mid: mol2, SDF, SMILES, flexibase
0.30,5.17,-29.59,1,2,1, 95.125, 1

Similar to: 33835591, 5853223,
1769024
 
#31

ChemMol: 44027871
eMolecules: 503708
L99A non-binders: 4-VINYLPYRIDINE
L99A/M102Q non-binders: 4-VINYLPYRIDINE
Acros Organics: 14091...174 total

ref: mol2, SDF, SMILES, flexibase
1.50,3.82,-4.02,0,1,0, 105.14, 1
lo: mol2, SDF, SMILES, flexibase
1.50,4.1,-29.77,1,1,1, 106.148, 1

Similar to: 39050335, 39051005,
967317
 
#32

ChemMol: 83603604, 1033324, 44002364, 30105306, 97800346, 1201415, 42306960
L99A non-binders: 5-BROMOPYRIMIDINE
L99A/M102Q non-binders: 5-BROMOPYRIMIDINE
Acorn PharmaTech: ACN-S002146, ACN-S002031
Acros Organics: 20430...87 total

ref: mol2, SDF, SMILES, flexibase
0.97,3.14,-3.12,0,2,0, 158.986, 0
2003941
 
#33

L99A non-binders: METHYL-CHLORODIFLUOR
L99A/M102Q non-binders: METHYL-CHLORODIFLUOR
Acros Organics: 30801
AKOS: AKOS009031549
Alfa-Aesar: A18623...38 total

ref: mol2, SDF, SMILES, flexibase
1.41,3.05,-2.48,0,2,0, 144.504, 2

Similar to: 39270901, 39270902,
896724
 
#34

eMolecules: 486712
L99A non-binders: 2-METHYLBENZYL-ALCOH
Molport: MolPort-019-381-531
Acorn PharmaTech: ACN-S003529
AK Scientific: Y6548...88 total

ref: mol2, SDF, SMILES, flexibase
1.68,2.57,-4.41,1,1,0, 122.167, 1
394997
 
#35

L99A non-binders: 2,5-DIAMINOPHENOL
L99A/M102Q non-binders: 2,5-DIAMINOPHENOL
Aldrich CPR: S579009|ALDRICH
TimTec: ST50444728
Alfa Chemistry (Depleted): ACM54283760...17 total

ref: mol2, SDF, SMILES, flexibase
0.21,-2.49,-4.6,5,3,0, 124.143, 0
1847613
 
#36

ChemMol: 44014838, 96706408, 44020718, 2100982, 30112643, 44500033
L99A non-binders: 1,6-NAPHTHYRIDINE
A&J Pharmtech: AJ-01080
Adesis: 3-112
AK Scientific: W4869...62 total

ref: mol2, SDF, SMILES, flexibase
1.15,3.09,-7.73,0,2,0, 130.15, 0
160056
 
#37

eMolecules: 924332
L99A non-binders: 4-HYDRAZINOTHIENO[2,
L99A/M102Q non-binders: 4-HYDRAZINOTHIENO[2,
AK Scientific: Y7499
AKOS: AKOS000118592...26 total

ref: mol2, SDF, SMILES, flexibase
0.66,2.55,-8.72,3,4,0, 166.209, 1

Similar to: 34334098,
389493
 
#38

L99A non-binders: 1,2,4-TRIAZOLO[1,5-A
Alinda Building Blocks: ALBB-014519
BOC Sciences BB: 275-02-5
ChemDiv BuildingBlocks: BB12-2234
Enamine Building Blocks: EN300-206730...29 total

ref: mol2, SDF, SMILES, flexibase
-0.16,5.52,-14.13,0,4,0, 120.115, 0
105176
 
#39

ChemMol: 44009244, 1035719, 96700241, 2001056, 83600785, 30100192
eMolecules: 492830
L99A non-binders: 8-AMINOQUINOLINE
Scientific Exchange (make on demand): M-698174
Acros Organics: 12371...141 total

ref: mol2, SDF, SMILES, flexibase
1.38,2.96,-5.86,2,2,0, 144.177, 0
1666852
 
#40

L99A non-binders: 1-METHYLNAPHTHALENE
Molport: MolPort-003-932-994
TCM Database @ Taiwan: tcm03_005775
Acros Organics: 12716
Alfa-Aesar: B21782...195 total

ref: mol2, SDF, SMILES, flexibase
3.55,7.3,-3.72,0,0,0, 142.201, 0
161907
 
#41

eMolecules: 982054
L99A non-binders: 3-METHOXYMETHYLINDOL
Molport: MolPort-001-787-250
Anward: ANW-37184
Chembo Pharma: KB-183466...15 total

ref: mol2, SDF, SMILES, flexibase
2.04,-0.1,-4.95,1,2,0, 161.204, 2

Similar to: 32167550, 38220345, 38458053, 39246470, 39270205, ... 8 in total.
66120
 
#42

eMolecules: 714812
L99A non-binders: 2-(METHYLSULFANYL)-4
AK Scientific: Y9697
AKOS: AKOS005167210
Aldrich CPR: CDS013817|ALDRICH...29 total

ref: mol2, SDF, SMILES, flexibase
2.62,-2.57,-10.46,2,3,0, 191.259, 1
lo: mol2, SDF, SMILES, flexibase
2.62,-2.39,-32.66,3,3,1, 192.267, 1
lo: mol2, SDF, SMILES, flexibase
2.62,-2.41,-23.45,3,3,1, 192.267, 1
1680841
 
#43

ChemMol: 97800166, 30100195, 44001079
L99A non-binders: 1-NAPHTHALENEMETHANO
Acorn PharmaTech: ACN-S003485
Acros Organics: 18011
AK Scientific: K964...87 total

ref: mol2, SDF, SMILES, flexibase
2.44,-1.09,-5.68,1,1,0, 158.2, 1

Similar to: 33994544, 34427343, 34447608, 34528845, 34611654, ... 6 in total.
967345
 
#44

ChemMol: 30106906
eMolecules: 481359
L99A non-binders: 2-BENZYLPYRIDINE
Molport: MolPort-000-872-063
AK Scientific: L201...73 total

ref: mol2, SDF, SMILES, flexibase
2.73,0.97,-5.14,0,1,0, 169.227, 2
lo: mol2, SDF, SMILES, flexibase
2.73,1.16,-29.79,1,1,1, 170.235, 2

Similar to: 32009658, 34356002, 39241531, 39241532, 39298977, ... 5 in total.
1011
 
#45

ChemMol: 44024153, 98000920, 1201208
eMolecules: 46468933, 478490
L99A non-binders: BENZOIC-ACID
Molport: MolPort-002-317-245, MolPort-000-871-563, MolPort-023-220-678
TCM Database @ Taiwan: 28629...1673 total

ref: mol2, SDF, SMILES, flexibase
1.85,5.06,-49.56,0,2,-1, 121.115, 1
1532203
 
#46

L99A non-binders: CYCLOHEXANE
Acros Organics: 40602, 32659, 16628, 44628, 11111, 36466, 27959, 17681, 32683, 21057, 16774
Alfa-Aesar: 42271, 22864, 40975, A16070, 22919
Anward: ANW-56408
BePharm Building Blocks: B122680...1517 total

ref: mol2, SDF, SMILES, flexibase
3.21,4.83,-0.06,0,0,0, 84.162, 0
1693606
 
#47

L99A non-binders: TERT-BUTYLBENZENE
Molport: MolPort-000-872-044
Acros Organics: 10787
AK Scientific: L690, K762
Alfa-Aesar: A12378...163 total

ref: mol2, SDF, SMILES, flexibase
3.64,6.81,-1.57,0,0,0, 134.222, 1
1666984
 
#48

eMolecules: 497096
L99A non-binders: 1-HEPTANOL
TCM Database @ Taiwan: 28501
Acros Organics: 12036
Alfa-Aesar: A12793...66 total

ref: mol2, SDF, SMILES, flexibase
2.63,2.69,-2.38,1,1,0, 116.204, 5

Similar to: 4202510, 4202515, 4521552, 4600152, 6920384, ... 11 in total.
1632627
 
#49

L99A non-binders: N-HEPTYLBENZENE
Acros Organics: 15098
Alfa-Aesar: A12969
Sigma Aldrich (Building Blocks): 113182|ALDRICH
ChemDB: 4259227...14 total

ref: mol2, SDF, SMILES, flexibase
5.32,9.83,-1.48,0,0,0, 176.303, 6

Similar to: 2166907, 60238804,
13950912
 
#50

L99A non-binders: PENTAFLUOROPHENYL-AZ
ChemDB: 7633404, 7553823
PubChem: 25191524, 10750691, 136993
Enamine BB Make on Demand: BBV-43515501
ref: mol2, SDF, SMILES, flexibase
3.52,2.63,-0.84,0,3,0, 209.077, 1

Similar to: 34974893, 34974897, 36666760,
895145
 
#51

L99A non-binders: BENZALDEHYDE
TCM Database @ Taiwan: 25681, tcm03_000828
Acros Organics: 10522, 37836
Alfa-Aesar: B23837, 30749, L19475, A10348
Anward: ANW-14310...540 total

ref: mol2, SDF, SMILES, flexibase
1.73,4.22,-6.49,0,1,0, 106.124, 1
895302
 
#52

ChemMol: 98000450
eMolecules: 476491
L99A non-binders: BENZYL-ALCOHOL
Molport: MolPort-001-783-216
TCM Database @ Taiwan: tcm03_005833...630 total

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

Similar to: 6578890, 33799380,
1689804
 
#53

ChemMol: 44034134
L99A non-binders: ACENAPHTHYLENE
Acorn PharmaTech: ACN-S002726
AK Scientific: X8427
Anward: ANW-24275...114 total

ref: mol2, SDF, SMILES, flexibase
3.72,7.8,-6.4,0,0,0, 152.196, 0
8214586
 
#54

L99A non-binders: ISOBUTANE
Sigma Aldrich (Building Blocks): 734373|ALDRICH, 487627|ALDRICH
AKOS BB (make-on-demand): AKOS015913007, AKOS015910324
Alfa Chemistry (Depleted): ACM13183681
BOC Sciences BB (Depleted): 13275-39-3...23 total

ref: mol2, SDF, SMILES, flexibase
1.81,1.75,-0.08,0,0,0, 58.124, 0

Similar to: 2040556,
895969
 
#55

L99A non-binders: 1-PROPANOL
TCM Database @ Taiwan: tcm03_006328, tcm03_007044
Acros Organics: 23207, 43436, 38960, 44577, 14948, 39694, 44627
Alfa-Aesar: 36571, 41465, A19902, 44770, 43848, 22933, 22989, 41842, 22932
BOC Sciences BB: 102910-31-6...378 total

ref: mol2, SDF, SMILES, flexibase
0.56,-1.43,-2.49,1,1,0, 60.096, 1
5224188
 
#56

eMolecules: 483582
L99A non-binders: DIMETHYL-SULFOXIDE
Acros Organics: 16785, 32718, 39075, 42694, 21733, 29552, 34844, 39760, 12779, 32688, 16629, 35484, 41488, 35144
AKOS: AKOS015832913
Alfa-Aesar: 36480...240 total

ref: mol2, SDF, SMILES, flexibase
-0.69,-0.2,-10.91,0,1,0, 78.136, 0
4978447
 
#57

eMolecules: 484324
L99A non-binders: 2-BROMOETHANOL
Acros Organics: 10692
Alfa-Aesar: A10275
BioSynth: W-105680...32 total

ref: mol2, SDF, SMILES, flexibase
0.42,-0.47,-3.8,1,1,0, 124.965, 1
4097291
 
#58

ChemMol: 44011952, 98000176
L99A non-binders: NITROSOBENZENE
L99A/M102Q binders: MFCD00002059
Scientific Exchange (make on demand): POD_45/0602
AKOS: AKOS004901810...50 total

ref: mol2, SDF, SMILES, flexibase
1.84,2.99,-4.96,0,2,0, 107.112, 1
12358605
 
#59

L99A non-binders: ETHANOL
Acros Organics: 30068
Alfa-Aesar: 36502, 16799
BOC Sciences BB: 1516-08-1
FineTech: FT-0625729...26 total

ref: mol2, SDF, SMILES, flexibase
0.06,-1.23,-2.61,1,1,0, 46.069, 0
13951488
 
#60

L99A non-binders: 2-IODOETHANOL
Acros Organics: 17550
Alfa-Aesar: A14658
BioSynth: Q-101920
Chembo Pharma: KB-24674...11 total

ref: mol2, SDF, SMILES, flexibase
0.69,0.01,-3.31,1,1,0, 171.965, 1
1924
 
#61

eMolecules: 491416
L99A non-binders: MFCD00007942
L99A/M102Q non-binders: MFCD00007942
Molport: MolPort-001-786-401
AK Scientific: S661...40 total

ref: mol2, SDF, SMILES, flexibase
0.83,0.44,-8.21,4,4,0, 151.169, 2
1577061
 
#62

ChemMol: 44003899
eMolecules: 478248
L99A non-binders: MFCD00002857
L99A/M102Q binders: MFCD00002857
Molport: MolPort-001-768-719...210 total

ref: mol2, SDF, SMILES, flexibase
1.36,1.61,-6.32,1,2,0, 138.166, 3
966806
 
#63

ChemMol: 97804939
L99A non-binders: MFCD01760492
AK Scientific: W5029
Angene Building Blocks: AGN-PC-0CW4P3
Anward: ANW-48802...43 total

ref: mol2, SDF, SMILES, flexibase
1.81,-0.31,-4.92,0,1,0, 135.191, 0
lo: mol2, SDF, SMILES, flexibase
1.81,-0.18,-30.74,1,1,1, 136.199, 0

Similar to: 34342818, 34342819, 60239358, 60239360, ... 4 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 = 233 ) limit 0,100

Smiles were