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

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5133329
 
#1

CCP W191G binders: MFCD00002143
Molport: MolPort-000-871-946
TCM Database @ Taiwan: tcm03_006770, 26335
Acros Organics: 32711, 22175, 32712, 14934, 32710, 38861, 18078
AK Scientific: W3042...2578 total

ref: mol2, SDF, SMILES, flexibase
1.46,1.63,-3.7,1,1,0, 94.113, 0
895354
 
#2

CCP W191G binders: MFCD00011732
ChemMol: 30109463, 44032176, 1201371, 44007070, 97806686, 44014864, 1201317
L99A non-binders: PYRIDINE
Acros Organics: 17701, 18367, 22228, 35148, 13178, 41853, 29086, 44790, 42713, 16657, 33942, 41854, 39680, 18007, 44213, 30248, 21456, 36442, 38656, 13287
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
967532
 
#3

ChemMol: 83601728
L99A binders: BENZENE
L99A/M102Q binders: BENZENE
Aldrich CPR: S458074|ALDRICH
Alfa-Aesar: 36471...2520 total

ref: mol2, SDF, SMILES, flexibase
1.94,4.49,-1.8,0,0,0, 78.114, 0
901648
 
#4

ChemMol: 44003166
Acros Organics: 21058, 32717, 42585, 11622, 18360, 44709, 27960, 34843, 40832, 32073, 16779, 44838, 32687, 35483, 42364
AK Scientific: V0059
Alfa-Aesar: 22915, 43465, 42284, 39117, 43997, 13808, 41859, A13547
Angene Building Blocks: AGN-PC-01M7E3...401 total

ref: mol2, SDF, SMILES, flexibase
-0.27,1.02,-7.62,0,2,0, 73.095, 0

Similar to: 2165324,
901022
 
#5

ChemMol: 96707528, 1202475, 98000227
eMolecules: 483922
L99A/M102Q binders: MFCD00002226
Molport: MolPort-019-369-022
TCM Database @ Taiwan: tcm03_001704...477 total

ref: mol2, SDF, SMILES, flexibase
2.33,2.39,-3.69,1,1,0, 108.14, 0
5923339
 
#6

ChemDB: 7644085
Food Database: FDB012353, FDB012841, FDB001951, FDB012839, FDB012061, FDB012840
HMDB Food: HMDB30143
HMDB Toxin: HMDB30143
Human Metabolome Database: HMDB30143...13 total

ref: mol2, SDF, SMILES, flexibase
1.20,0.18,-6.25,2,4,0, 230.304, 2
85593913
 
#7

ChemDB: 7644085
Food Database: FDB012061, FDB012840, FDB012353, FDB012841, FDB001951, FDB012839
HMDB Food: HMDB30143
HMDB Toxin: HMDB30143
Human Metabolome Database: HMDB30143...12 total

ref: mol2, SDF, SMILES, flexibase
1.20,0,-8.68,2,4,0, 230.304, 2
38436050
 
#8

ChemDB: 7644085
Food Database: FDB012353, FDB012841, FDB001951, FDB012839, FDB012061, FDB012840
HMDB Food: HMDB30143
HMDB Toxin: HMDB30143
Human Metabolome Database: HMDB30143...13 total

ref: mol2, SDF, SMILES, flexibase
1.20,0.77,-7.06,2,4,0, 230.304, 2

Similar to: 5923344, 5923355, 14719713, 14719715, ... 4 in total.
38436051
 
#9

ChemDB: 7644085
Food Database: FDB012353, FDB012841, FDB001951, FDB012839, FDB012061, FDB012840
HMDB Food: HMDB30143
HMDB Toxin: HMDB30143
Human Metabolome Database: HMDB30143...13 total

ref: mol2, SDF, SMILES, flexibase
1.20,0.95,-5.21,2,4,0, 230.304, 2

Similar to: 5923344, 5923355, 14719713, 14719715, ... 4 in total.
3898789
 
#10

eMolecules: 2900399
Molport: MolPort-005-944-075
AnalytiCon Discovery NP: NP-004999
Mcule: MCULE-8442311118
Toronto Research Chemicals: Z270502...22 total

ref: mol2, SDF, SMILES, flexibase
3.41,5.38,-11.84,2,5,0, 318.369, 0
hi: mol2, SDF, SMILES, flexibase
3.41,6.28,-51.62,1,5,-1, 317.361, 0

Similar to: 40981241, 3881412,
3881412
 
#11

eMolecules: 533474, 2900399
Molport: MolPort-005-944-075, MolPort-001-017-582
TCM Database @ Taiwan: tcm03_009095
AKOS: AKOS001577898
AnalytiCon Discovery NP: NP-004999...69 total

ref: mol2, SDF, SMILES, flexibase
3.41,5.37,-11.72,2,5,0, 318.369, 0
hi: mol2, SDF, SMILES, flexibase
3.41,6.33,-49.66,1,5,-1, 317.361, 0

Similar to: 3898789, 40981241,
1680659
 
#12

ChemMol: 97900426
Active BioPharma: 887
AKOS: AKOS003609360
Alfa-Aesar: L14817
Anward: ANW-22297...72 total

ref: mol2, SDF, SMILES, flexibase
4.10,6.89,-11.33,0,4,0, 340.419, 8

Similar to: 4521253, 4521255, 5357680, 5357701, 5357708, ... 36 in total.
12360009
 
#13

ChemMol: 97900426
Active BioPharma: 887
AKOS: AKOS003609360
Alfa-Aesar: L14817
Anward: ANW-22297...75 total

ref: mol2, SDF, SMILES, flexibase
4.10,6.89,-11.56,0,4,0, 340.419, 8

Similar to: 25760993, 25760998, 25761007, 33985979, 33985980, ... 27 in total.
1680656
 
#14

ChemMol: 97900426
Active BioPharma: 887
AKOS: AKOS003609360
Alfa-Aesar: L14817
Anward: ANW-22297...72 total

ref: mol2, SDF, SMILES, flexibase
4.10,6.89,-11.82,0,4,0, 340.419, 8

Similar to: 4521247, 4521249, 4521253, 4521255, 5357680, ... 38 in total.
5784545
 
#15

BOC Sciences BB: 14047-09-7
Food Database: FDB010833
HMDB Food: HMDB32856
HMDB Toxin: HMDB32856
Human Metabolome Database: HMDB32856...8 total

ref: mol2, SDF, SMILES, flexibase
6.70,8.78,-4.11,0,2,0, 320.006, 2

Similar to: 13410916, 15022328, 18086701,
85877381
 
#16

Food Database: FDB010842
HMDB Food: HMDB32864
HMDB Toxin: HMDB32864
Human Metabolome Database: HMDB32864
Urine Metabolome: HMDB32864...5 total

ref: mol2, SDF, SMILES, flexibase
0.69,-0.77,-13.92,4,8,0, 341.36, 6
85877385
 
#17

Food Database: FDB010842
HMDB Food: HMDB32864
HMDB Toxin: HMDB32864
Human Metabolome Database: HMDB32864
Urine Metabolome: HMDB32864...5 total

ref: mol2, SDF, SMILES, flexibase
0.69,-0.95,-12.01,4,8,0, 341.36, 6
14443990
 
#18

Food Database: FDB010842
HMDB Food: HMDB32864
HMDB Toxin: HMDB32864
Human Metabolome Database: HMDB32864
Urine Metabolome: HMDB32864...5 total

ref: mol2, SDF, SMILES, flexibase
0.69,-1.74,-11.9,4,8,0, 341.36, 6
14443988
 
#19

Food Database: FDB010842
HMDB Food: HMDB32864
HMDB Toxin: HMDB32864
Human Metabolome Database: HMDB32864
Urine Metabolome: HMDB32864...5 total

ref: mol2, SDF, SMILES, flexibase
0.69,-1.64,-10.83,4,8,0, 341.36, 6
3861781
 
#20

eMolecules: 902268, 497112, 609410
Molport: MolPort-002-328-631, MolPort-002-548-972
Scientific Exchange (make on demand): POD_55/0733, POD_10/0651
Acros Organics: 22732
AK Scientific: S501...175 total

ref: mol2, SDF, SMILES, flexibase
-5.82,8.43,-80.42,0,2,2, 186.258, 1

Similar to: 39565614,
900525
 
#21

FineTech: FT-0612199
ChemDB: 6919564
Food Database: FDB011150
HMDB Food: HMDB33147
HMDB Toxin: HMDB33147...17 total

ref: mol2, SDF, SMILES, flexibase
3.09,-3.99,-15.76,1,10,0, 429.817, 7

Similar to: 43065400,
1443
 
#22

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,
1693431
 
#23

Molport: MolPort-003-665-474
TCM Database @ Taiwan: tcm03_002252, 27792
Acros Organics: 16660
Alfa-Aesar: 31244, A13257
Anward: ANW-37829...209 total

ref: mol2, SDF, SMILES, flexibase
4.43,11.14,-12.33,0,4,0, 278.348, 10

Similar to: 5821424, 5821425, 31703283, 34478261, 34574289, ... 9 in total.
85546865
 
#24

Food Database: FDB011313
HMDB Food: HMDB33289
HMDB Toxin: HMDB33289
Human Metabolome Database: HMDB33289
PubChem: 188114...6 total

ref: mol2, SDF, SMILES, flexibase
4.91,7.88,-22.52,3,11,0, 588.565, 5
mid: mol2, SDF, SMILES, flexibase
4.91,8.98,-66.89,2,11,-1, 587.557, 5
hi: mol2, SDF, SMILES, flexibase
4.91,10.08,-131.85,1,11,-2, 586.549, 5
59353055
 
#25

Food Database: FDB011313
HMDB Food: HMDB33289
HMDB Toxin: HMDB33289
Human Metabolome Database: HMDB33289
PubChem: 188114...7 total

ref: mol2, SDF, SMILES, flexibase
4.91,7.88,-22.21,3,11,0, 588.565, 5
mid: mol2, SDF, SMILES, flexibase
4.91,8.98,-66.94,2,11,-1, 587.557, 5
hi: mol2, SDF, SMILES, flexibase
4.91,10.08,-131.89,1,11,-2, 586.549, 5
85849789
 
#26

ChemDB: 6692125
Food Database: FDB011482
HMDB Food: HMDB33444
HMDB Toxin: HMDB33444
Human Metabolome Database: HMDB33444...7 total

ref: mol2, SDF, SMILES, flexibase
-0.27,0.46,-14.18,2,7,0, 338.356, 3
hi: mol2, SDF, SMILES, flexibase
-0.27,1,-57.76,1,7,-1, 337.348, 3
85849796
 
#27

ChemDB: 6692125
Food Database: FDB011482
HMDB Food: HMDB33444
HMDB Toxin: HMDB33444
Human Metabolome Database: HMDB33444...7 total

ref: mol2, SDF, SMILES, flexibase
-0.27,2.37,-13.12,2,7,0, 338.356, 3
hi: mol2, SDF, SMILES, flexibase
-0.27,3.24,-60.51,1,7,-1, 337.348, 3
85849799
 
#28

ChemDB: 6692125
Food Database: FDB011482
HMDB Food: HMDB33444
HMDB Toxin: HMDB33444
Human Metabolome Database: HMDB33444...7 total

ref: mol2, SDF, SMILES, flexibase
-0.27,0.84,-14.34,2,7,0, 338.356, 3
hi: mol2, SDF, SMILES, flexibase
-0.27,1.63,-58.13,1,7,-1, 337.348, 3
85849800
 
#29

ChemDB: 6692125
Food Database: FDB011482
HMDB Food: HMDB33444
HMDB Toxin: HMDB33444
Human Metabolome Database: HMDB33444...7 total

ref: mol2, SDF, SMILES, flexibase
-0.27,1.48,-19.54,2,7,0, 338.356, 3
hi: mol2, SDF, SMILES, flexibase
-0.27,2.2,-64.19,1,7,-1, 337.348, 3
897910
 
#30

TCM Database @ Taiwan: tcm03_000649
ChemDB: 6918583
Food Database: FDB011535
HMDB Food: HMDB33488
HMDB Toxin: HMDB33488...11 total

ref: mol2, SDF, SMILES, flexibase
5.29,0.86,-25.45,3,10,0, 556.523, 4
85550996
 
#31

Food Database: FDB011536
HMDB Food: HMDB33489
HMDB Toxin: HMDB33489
Human Metabolome Database: HMDB33489
Urine Metabolome: HMDB33489...5 total

ref: mol2, SDF, SMILES, flexibase
5.56,10.67,-24.34,2,10,0, 570.55, 5
hi: mol2, SDF, SMILES, flexibase
5.56,11.46,-63.38,1,10,-1, 569.542, 5
85551053
 
#32

Food Database: FDB011550
HMDB Food: HMDB33498
HMDB Toxin: HMDB33498
Human Metabolome Database: HMDB33498
Urine Metabolome: HMDB33498...5 total

ref: mol2, SDF, SMILES, flexibase
5.56,10.46,-25.33,2,10,0, 570.55, 5
hi: mol2, SDF, SMILES, flexibase
5.56,11.55,-77.13,1,10,-1, 569.542, 5
13397964
 
#33

Food Database: FDB011570
HMDB Food: HMDB33515
HMDB Toxin: HMDB33515
Human Metabolome Database: HMDB33515
Urine Metabolome: HMDB33515...5 total

ref: mol2, SDF, SMILES, flexibase
2.09,3.66,-10,1,4,0, 248.278, 3
13397968
 
#34

Food Database: FDB011570
HMDB Food: HMDB33515
HMDB Toxin: HMDB33515
Human Metabolome Database: HMDB33515
Urine Metabolome: HMDB33515...5 total

ref: mol2, SDF, SMILES, flexibase
2.09,3.65,-10.42,1,4,0, 248.278, 3
85548452
 
#35

HMDB Food: HMDB33516
HMDB Toxin: HMDB33516
Human Metabolome Database: HMDB33516
Urine Metabolome: HMDB33516
ref: mol2, SDF, SMILES, flexibase
1.60,2.72,-13.58,2,4,0, 293.146, 6
85548457
 
#36

HMDB Food: HMDB33516
HMDB Toxin: HMDB33516
Human Metabolome Database: HMDB33516
Urine Metabolome: HMDB33516
ref: mol2, SDF, SMILES, flexibase
1.60,2.57,-14.3,2,4,0, 293.146, 6
13462805
 
#37

Chemstep: 75397
Food Database: FDB011572
HMDB Food: HMDB33517
HMDB Toxin: HMDB33517
Human Metabolome Database: HMDB33517...8 total

ref: mol2, SDF, SMILES, flexibase
-0.18,2.65,-10.61,0,3,0, 128.127, 1
6092239
 
#38

Biocyc via PubChem: 6-DEMETHYLSTERIGMATOCYSTIN
ChEBI: CHEBI:18236
ChemDB: 6916190
Collaborative Drug Discovery: 1021895
Food Database: FDB011759...17 total

ref: mol2, SDF, SMILES, flexibase
2.80,4.34,-15.13,2,6,0, 310.261, 0
hi: mol2, SDF, SMILES, flexibase
2.80,5.08,-64.65,1,6,-1, 309.253, 0

Similar to: 5732869, 5732867, 5732866, 5732865, ... 4 in total.
14715662
 
#39

ChemDB: 6916190
Food Database: FDB011759
HMDB Food: HMDB33657
HMDB Toxin: HMDB33657
Human Metabolome Database: HMDB33657...8 total

ref: mol2, SDF, SMILES, flexibase
2.80,3.45,-12.99,2,6,0, 310.261, 0
14715664
 
#40

ChemDB: 6916190
Food Database: FDB011759
HMDB Food: HMDB33657
HMDB Toxin: HMDB33657
Human Metabolome Database: HMDB33657...8 total

ref: mol2, SDF, SMILES, flexibase
2.80,3.87,-12.67,2,6,0, 310.261, 0
14715666
 
#41

ChemDB: 6916190
Food Database: FDB011759
HMDB Food: HMDB33657
HMDB Toxin: HMDB33657
Human Metabolome Database: HMDB33657...8 total

ref: mol2, SDF, SMILES, flexibase
2.80,4.15,-14.28,2,6,0, 310.261, 0
13533343
 
#42

Biocyc via PubChem: CPD-4586
Food Database: FDB011760
HMDB Food: HMDB33658
HMDB Toxin: HMDB33658
Human Metabolome Database: HMDB33658...11 total

ref: mol2, SDF, SMILES, flexibase
2.89,3.79,-13.2,2,6,0, 312.277, 0
14715674
 
#43

Biocyc via PubChem: CPD-4586
Food Database: FDB011760
HMDB Food: HMDB33658
HMDB Toxin: HMDB33658
Human Metabolome Database: HMDB33658...8 total

ref: mol2, SDF, SMILES, flexibase
2.89,3.73,-12.64,2,6,0, 312.277, 0
14715676
 
#44

Biocyc via PubChem: CPD-4586
Food Database: FDB011760
HMDB Food: HMDB33658
HMDB Toxin: HMDB33658
Human Metabolome Database: HMDB33658...8 total

ref: mol2, SDF, SMILES, flexibase
2.89,3.44,-12.78,2,6,0, 312.277, 0
14715678
 
#45

Biocyc via PubChem: CPD-4586
Food Database: FDB011760
HMDB Food: HMDB33658
HMDB Toxin: HMDB33658
Human Metabolome Database: HMDB33658...8 total

ref: mol2, SDF, SMILES, flexibase
2.89,3.8,-12.78,2,6,0, 312.277, 0
14715684
 
#46

Food Database: FDB011761
HMDB Food: HMDB33659
HMDB Toxin: HMDB33659
Human Metabolome Database: HMDB33659
PubChem: 10760703...6 total

ref: mol2, SDF, SMILES, flexibase
2.79,5.35,-18.59,1,7,0, 356.33, 2
14715686
 
#47

Food Database: FDB011761
HMDB Food: HMDB33659
HMDB Toxin: HMDB33659
Human Metabolome Database: HMDB33659
PubChem: 10760703...6 total

ref: mol2, SDF, SMILES, flexibase
2.79,5.3,-16.09,1,7,0, 356.33, 2
14715680
 
#48

Food Database: FDB011761
HMDB Food: HMDB33659
HMDB Toxin: HMDB33659
Human Metabolome Database: HMDB33659
PubChem: 10760703...6 total

ref: mol2, SDF, SMILES, flexibase
2.79,5.25,-15.84,1,7,0, 356.33, 2
14715682
 
#49

Food Database: FDB011761
HMDB Food: HMDB33659
HMDB Toxin: HMDB33659
Human Metabolome Database: HMDB33659
PubChem: 10760703...6 total

ref: mol2, SDF, SMILES, flexibase
2.79,5.4,-16.63,1,7,0, 356.33, 2
85550327
 
#50

Food Database: FDB011917
HMDB Food: HMDB33768
HMDB Toxin: HMDB33768
Human Metabolome Database: HMDB33768
Urine Metabolome: HMDB33768...5 total

ref: mol2, SDF, SMILES, flexibase
4.91,7.79,-23.33,3,11,0, 588.565, 5
mid: mol2, SDF, SMILES, flexibase
4.91,8.89,-70.43,2,11,-1, 587.557, 5
hi: mol2, SDF, SMILES, flexibase
4.91,10.01,-132.26,1,11,-2, 586.549, 5
85550330
 
#51

Food Database: FDB011917
HMDB Food: HMDB33768
HMDB Toxin: HMDB33768
Human Metabolome Database: HMDB33768
Urine Metabolome: HMDB33768...5 total

ref: mol2, SDF, SMILES, flexibase
4.91,7.91,-22.83,3,11,0, 588.565, 5
mid: mol2, SDF, SMILES, flexibase
4.91,9.01,-70.3,2,11,-1, 587.557, 5
hi: mol2, SDF, SMILES, flexibase
4.91,10.11,-132.42,1,11,-2, 586.549, 5
6032043
 
#52

ChemDB: 7645272
Food Database: FDB012050
HMDB Food: HMDB33866
HMDB Toxin: HMDB33866
Human Metabolome Database: HMDB33866...9 total

ref: mol2, SDF, SMILES, flexibase
2.28,3.09,-11.9,2,6,0, 304.298, 2
mid: mol2, SDF, SMILES, flexibase
2.28,4.19,-57.79,1,6,-1, 303.29, 2

Similar to: 43464981, 43464982,
6067269
 
#53

ChemDB: 7645272
Food Database: FDB012050
HMDB Food: HMDB33866
HMDB Toxin: HMDB33866
Human Metabolome Database: HMDB33866...7 total

ref: mol2, SDF, SMILES, flexibase
2.28,3.09,-12.35,2,6,0, 304.298, 2
mid: mol2, SDF, SMILES, flexibase
2.28,4.19,-57.8,1,6,-1, 303.29, 2

Similar to: 43464981, 43464982,
5353490
 
#54

ChemDB: 5204825
Food Database: FDB012167
HMDB Food: HMDB33952
HMDB Toxin: HMDB33952
Human Metabolome Database: HMDB33952...9 total

ref: mol2, SDF, SMILES, flexibase
-0.06,2.1,-8.02,0,3,0, 100.121, 1

Similar to: 897463,
13376986
 
#55

Food Database: FDB012274
HMDB Food: HMDB34034
HMDB Toxin: HMDB34034
Human Metabolome Database: HMDB34034
Urine Metabolome: HMDB34034...5 total

ref: mol2, SDF, SMILES, flexibase
-1.67,-3.34,-19.67,4,8,0, 282.204, 3
3604263
 
#56

eMolecules: 10609560
Molport: MolPort-001-739-255
AnalytiCon Discovery NP: NP-000863
BindingDB.org: 67437
ChEBI: CHEBI:64543...16 total

ref: mol2, SDF, SMILES, flexibase
1.74,0.94,-12.33,3,6,0, 290.271, 1
mid: mol2, SDF, SMILES, flexibase
1.74,2.04,-57.58,2,6,-1, 289.263, 1

Similar to: 38524285, 38524286, 43464981, 43464982, ... 4 in total.
3604261
 
#57

eMolecules: 10609560
Molport: MolPort-001-739-255
AnalytiCon Discovery NP: NP-000863
BindingDB.org: 67437
ChEBI: CHEBI:64543...16 total

ref: mol2, SDF, SMILES, flexibase
1.74,0.94,-12.66,3,6,0, 290.271, 1
mid: mol2, SDF, SMILES, flexibase
1.74,2.04,-57.55,2,6,-1, 289.263, 1

Similar to: 43464981, 43464982,
967534
 
#58

CCP W191G non-binders: MFCD00008512
L99A binders: TOLUENE
L99A/M102Q binders: TOLUENE
TCM Database @ Taiwan: 28492, 42296, tcm03_005501
Acros Organics: 43400...2560 total

ref: mol2, SDF, SMILES, flexibase
2.39,5.16,-1.88,0,0,0, 92.141, 0
5159516
 
#59

AK Scientific: W6513
Anward: ANW-45948
Ark Pharm Building Blocks: AK-86695
BePharm Building Blocks: B227150
Bide Pharmatech BB: BD227150...19 total

ref: mol2, SDF, SMILES, flexibase
0.49,4.48,-8.94,0,3,0, 166.176, 4

Similar to: 34447578, 34596339,
1693738
 
#60

eMolecules: 497129
TCM Database @ Taiwan: 31459, tcm03_008525
Acros Organics: 13951
Alfa-Aesar: A18220
Sigma Aldrich (Building Blocks): 616745|ALDRICH...51 total

ref: mol2, SDF, SMILES, flexibase
7.19,2.68,0.09,0,0,0, 184.367, 10

Similar to: 6920421, 8221060, 8398603,
3874615
 
#61

Acros Organics: 22887
Apollo Scientific Bioactives: BIP1003
J&K Chemical: A01602957
Molport BB: MolPort-003-665-945
Ryan Scientific: 107-58841...47 total

ref: mol2, SDF, SMILES, flexibase
-0.39,0.94,-12.15,1,4,0, 154.121, 0

Similar to: 34567204, 34567207,
3874616
 
#62

Acros Organics: 22887
Apollo Scientific Bioactives: BIP1003
J&K Chemical: A01602957
Molport BB: MolPort-003-665-945
NCI Plated 2007: 8120...47 total

ref: mol2, SDF, SMILES, flexibase
-0.39,0.94,-12.15,1,4,0, 154.121, 0

Similar to: 34567204, 34567207,
3860715
 
#63

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.
36400815
 
#64

Food Database: FDB013088
HMDB Food: HMDB34575
HMDB Toxin: HMDB34575
Human Metabolome Database: HMDB34575
PubChem: 11741578...6 total

ref: mol2, SDF, SMILES, flexibase
-0.15,-0.59,-13.07,4,8,0, 398.452, 5
36400816
 
#65

Food Database: FDB013088
HMDB Food: HMDB34575
HMDB Toxin: HMDB34575
Human Metabolome Database: HMDB34575
PubChem: 11741578...6 total

ref: mol2, SDF, SMILES, flexibase
-0.15,-0.68,-16.14,4,8,0, 398.452, 5
36400817
 
#66

Food Database: FDB013088
HMDB Food: HMDB34575
HMDB Toxin: HMDB34575
Human Metabolome Database: HMDB34575
PubChem: 11741578...6 total

ref: mol2, SDF, SMILES, flexibase
-0.15,-1.1,-12.7,4,8,0, 398.452, 5
36400818
 
#67

Food Database: FDB013088
HMDB Food: HMDB34575
HMDB Toxin: HMDB34575
Human Metabolome Database: HMDB34575
PubChem: 11741578...6 total

ref: mol2, SDF, SMILES, flexibase
-0.15,-0.25,-14.41,4,8,0, 398.452, 5
900727
 
#68

Element Store BB: b2star-103361-09-7
Tetrahedron Building Blocks: TS66094
Toronto Research Chemicals: F500472, F500470
AKOS BB (make-on-demand): AKOS015903850
ChEMBL19: CHEMBL2133606...291 total

ref: mol2, SDF, SMILES, flexibase
2.12,8.03,-12.44,0,6,0, 354.337, 2

Similar to: 34425930,
1532105
 
#69

Tetrahedron Building Blocks: TS69934
AKOS BB (make-on-demand): AKOS015902410
ChEMBL19: CHEMBL1897630
ChemDB: 6919601
Collaborative Drug Discovery: 54649...416 total

ref: mol2, SDF, SMILES, flexibase
5.16,12.37,-12.72,0,6,0, 423.868, 9

Similar to: 6091129, 34234830, 34234831, 34328586, 34332036, ... 19 in total.
25757016
 
#70

Chembo Pharma: KB-297439
ChemDB: 6684857
Food Database: FDB013494
HMDB Food: HMDB34913
HMDB Toxin: HMDB34913...15 total

ref: mol2, SDF, SMILES, flexibase
1.89,5.9,-14.76,1,5,0, 288.347, 4
mid: mol2, SDF, SMILES, flexibase
1.89,6.89,-26.79,2,5,1, 289.355, 4

Similar to: 32194166, 32194170,
25757012
 
#71

Chembo Pharma: KB-297439
ChemDB: 6684857
Food Database: FDB013494
HMDB Food: HMDB34913
HMDB Toxin: HMDB34913...17 total

ref: mol2, SDF, SMILES, flexibase
1.89,5.69,-23.36,1,5,0, 288.347, 4
mid: mol2, SDF, SMILES, flexibase
1.89,6.72,-31.09,2,5,1, 289.355, 4

Similar to: 32194166, 32194170, 21981719, 21981720, ... 4 in total.
34096934
 
#72

ChemDB: 7646660
Food Database: FDB013847
HMDB Food: HMDB35201
HMDB Toxin: HMDB35201
Human Metabolome Database: HMDB35201...7 total

ref: mol2, SDF, SMILES, flexibase
0.62,3,-13,2,8,0, 382.409, 5
34096935
 
#73

ChemDB: 7646660
Food Database: FDB013847
HMDB Food: HMDB35201
HMDB Toxin: HMDB35201
Human Metabolome Database: HMDB35201...7 total

ref: mol2, SDF, SMILES, flexibase
0.62,2.36,-14.71,2,8,0, 382.409, 5
34096936
 
#74

ChemDB: 7646660
Food Database: FDB013847
HMDB Food: HMDB35201
HMDB Toxin: HMDB35201
Human Metabolome Database: HMDB35201...7 total

ref: mol2, SDF, SMILES, flexibase
0.62,1.99,-10.55,2,8,0, 382.409, 5
34096937
 
#75

ChemDB: 7646660
Food Database: FDB013847
HMDB Food: HMDB35201
HMDB Toxin: HMDB35201
Human Metabolome Database: HMDB35201...7 total

ref: mol2, SDF, SMILES, flexibase
0.62,3.28,-12.61,2,8,0, 382.409, 5
402720
 
#76

Acros Organics: 22735
Element Store BB: b2star-7220-81-7
FineTech: FT-0621933
J&K Chemical: A01276435
Ryan Scientific: 107-57892...33 total

ref: mol2, SDF, SMILES, flexibase
1.57,0.78,-20.13,0,6,0, 314.293, 1

Similar to: 5166442, 5166459, 5166714, 5166730, 31515161, ... 9 in total.
402722
 
#77

Apollo Scientific Bioactives: BIA4309
Element Store BB: b2star-7220-81-7
FineTech: FT-0621933
AKOS BB (make-on-demand): AKOS015902929
Apollo Scientific (Depleted): BIA4309...16 total

ref: mol2, SDF, SMILES, flexibase
1.57,0.29,-21.27,0,6,0, 314.293, 1
402719
 
#78

Element Store BB: b2star-7220-81-7
FineTech: FT-0621933
ChemDB: 6680035
Food Database: FDB013855
HMDB Food: HMDB35208...11 total

ref: mol2, SDF, SMILES, flexibase
1.57,0.31,-20.97,0,6,0, 314.293, 1
402721
 
#79

Apollo Scientific Bioactives: BIA4309
Element Store BB: b2star-7220-81-7
FineTech: FT-0621933
Apollo Scientific (Depleted): BIA4309
ChemDB: 6680035...14 total

ref: mol2, SDF, SMILES, flexibase
1.57,0.77,-20.13,0,6,0, 314.293, 1
1842391
 
#80

TCM Database @ Taiwan: 36738
ChEMBL19: CHEMBL2261570
ChemDB: 7587433
Food Database: FDB013873
HMDB Food: HMDB35224...12 total

ref: mol2, SDF, SMILES, flexibase
2.37,-1.14,-6.28,1,3,0, 208.257, 1

Similar to: 32220086, 32220087, 38428386, 38428388, 38428390, ... 5 in total.
1842389
 
#81

ChEMBL19: CHEMBL2261570
ChemDB: 7587433
Food Database: FDB013873
HMDB Food: HMDB35224
HMDB Toxin: HMDB35224...10 total

ref: mol2, SDF, SMILES, flexibase
2.37,-1.14,-6.28,1,3,0, 208.257, 1

Similar to: 32220086, 32220087, 38428386, 38428388, 38428390, ... 5 in total.
13431089
 
#82

Food Database: FDB014039
HMDB Food: HMDB35366
HMDB Toxin: HMDB35366
Human Metabolome Database: HMDB35366
Urine Metabolome: HMDB35366...5 total

ref: mol2, SDF, SMILES, flexibase
3.57,5.4,-10.14,4,5,0, 451.607, 2
13431090
 
#83

Food Database: FDB014039
HMDB Food: HMDB35366
HMDB Toxin: HMDB35366
Human Metabolome Database: HMDB35366
Urine Metabolome: HMDB35366...5 total

ref: mol2, SDF, SMILES, flexibase
3.57,5.88,-14.31,4,5,0, 451.607, 2
13431092
 
#84

Food Database: FDB014039
HMDB Food: HMDB35366
HMDB Toxin: HMDB35366
Human Metabolome Database: HMDB35366
Urine Metabolome: HMDB35366...5 total

ref: mol2, SDF, SMILES, flexibase
3.57,4.82,-13.6,4,5,0, 451.607, 2
85932307
 
#85

Food Database: FDB014040
HMDB Food: HMDB35367
HMDB Toxin: HMDB35367
Human Metabolome Database: HMDB35367
Urine Metabolome: HMDB35367...5 total

ref: mol2, SDF, SMILES, flexibase
4.28,8.92,-13.51,3,6,0, 493.644, 4
85932311
 
#86

Food Database: FDB014040
HMDB Food: HMDB35367
HMDB Toxin: HMDB35367
Human Metabolome Database: HMDB35367
Urine Metabolome: HMDB35367...5 total

ref: mol2, SDF, SMILES, flexibase
4.28,8.82,-12.91,3,6,0, 493.644, 4
85932313
 
#87

Food Database: FDB014040
HMDB Food: HMDB35367
HMDB Toxin: HMDB35367
Human Metabolome Database: HMDB35367
Urine Metabolome: HMDB35367...5 total

ref: mol2, SDF, SMILES, flexibase
4.28,7.95,-12.65,3,6,0, 493.644, 4
85932318
 
#88

Food Database: FDB014040
HMDB Food: HMDB35367
HMDB Toxin: HMDB35367
Human Metabolome Database: HMDB35367
Urine Metabolome: HMDB35367...5 total

ref: mol2, SDF, SMILES, flexibase
4.28,7.78,-11.71,3,6,0, 493.644, 4
65748758
 
#89

Element Store BB: b2star-34114-98-2
ChemDB: 6694458
Food Database: FDB014071
HMDB Food: HMDB35396
HMDB Toxin: HMDB35396...8 total

ref: mol2, SDF, SMILES, flexibase
1.05,1.79,-13.12,3,7,0, 382.453, 5
65748759
 
#90

Element Store BB: b2star-34114-98-2
ChemDB: 6694458
Food Database: FDB014071
HMDB Food: HMDB35396
HMDB Toxin: HMDB35396...8 total

ref: mol2, SDF, SMILES, flexibase
1.05,1.67,-16.32,3,7,0, 382.453, 5
65748761
 
#91

Element Store BB: b2star-34114-98-2
ChemDB: 6694458
Food Database: FDB014071
HMDB Food: HMDB35396
HMDB Toxin: HMDB35396...8 total

ref: mol2, SDF, SMILES, flexibase
1.05,1.27,-12.51,3,7,0, 382.453, 5
65748763
 
#92

Element Store BB: b2star-34114-98-2
ChemDB: 6694458
Food Database: FDB014071
HMDB Food: HMDB35396
HMDB Toxin: HMDB35396...8 total

ref: mol2, SDF, SMILES, flexibase
1.05,2.14,-14.45,3,7,0, 382.453, 5
6017711
 
#93

BOC Sciences BB (Depleted): 17878-54-5
ChemDB: 7611532
Food Database: FDB014291
HMDB Food: HMDB35598
HMDB Toxin: HMDB35598...12 total

ref: mol2, SDF, SMILES, flexibase
0.91,-1.7,-21.63,1,7,0, 330.292, 1
13308642
 
#94

ChemDB: 7611532
Food Database: FDB014291
HMDB Food: HMDB35598
HMDB Toxin: HMDB35598
Human Metabolome Database: HMDB35598...8 total

ref: mol2, SDF, SMILES, flexibase
0.91,3.78,-23.98,1,7,0, 330.292, 1
402701
 
#95

ChemDB: 7611532
Food Database: FDB014291
HMDB Food: HMDB35598
HMDB Toxin: HMDB35598
Human Metabolome Database: HMDB35598...8 total

ref: mol2, SDF, SMILES, flexibase
0.91,3.92,-21.67,1,7,0, 330.292, 1
13308644
 
#96

ChemDB: 7611532
Food Database: FDB014291
HMDB Food: HMDB35598
HMDB Toxin: HMDB35598
Human Metabolome Database: HMDB35598...8 total

ref: mol2, SDF, SMILES, flexibase
0.91,3.78,-22.24,1,7,0, 330.292, 1
6050503
 
#97

ChemDB: 5221603
Food Database: FDB014625
HMDB Food: HMDB35847
HMDB Toxin: HMDB35847
Human Metabolome Database: HMDB35847...7 total

ref: mol2, SDF, SMILES, flexibase
0.83,2.33,-10.07,2,6,0, 324.373, 3
6050512
 
#98

ChemDB: 5221603
Food Database: FDB014625
HMDB Food: HMDB35847
HMDB Toxin: HMDB35847
Human Metabolome Database: HMDB35847...8 total

ref: mol2, SDF, SMILES, flexibase
0.83,1.61,-11.2,2,6,0, 324.373, 3
6050506
 
#99

ChemDB: 5221603
Food Database: FDB014625
HMDB Food: HMDB35847
HMDB Toxin: HMDB35847
Human Metabolome Database: HMDB35847...7 total

ref: mol2, SDF, SMILES, flexibase
0.83,1.48,-10.86,2,6,0, 324.373, 3
6050515
 
#100

ChemDB: 5221603
Food Database: FDB014625
HMDB Food: HMDB35847
HMDB Toxin: HMDB35847
Human Metabolome Database: HMDB35847...7 total

ref: mol2, SDF, SMILES, flexibase
0.83,2.35,-11.17,2,6,0, 324.373, 3

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 = 751 ) limit 0,100

Smiles were