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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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22010649
 
#1

ChemMol: 44002066
Molport: MolPort-005-933-338
AK Scientific: W6096
AKOS: AKOS005146046
Anward: ANW-48396...79 total

ref: mol2, SDF, SMILES, flexibase
3.19,6.33,-22.79,4,5,0, 349.434, 7
mid: mol2, SDF, SMILES, flexibase
3.19,7.75,-66.77,5,5,1, 350.442, 7
hi: mol2, SDF, SMILES, flexibase
3.19,7.58,-62.39,3,5,-1, 348.426, 7

Similar to: 34949711, 36478869,
43202141
 
#2

Excenen: EX-A332
BindingDB.org: 50398607
ChEMBL DrugStore: CHEMBL2103884
ChEMBL19: CHEMBL2103884
Individual Suppliers: UNNAMED00000338...10 total

ref: mol2, SDF, SMILES, flexibase
-0.59,3.85,-14.84,3,11,0, 532.619, 14
35921352
 
#3

ChEMBL DrugStore: CHEMBL2105761
ChEMBL19: CHEMBL2105761
Individual Suppliers: C1419
KEGG via PubChem: D10314
KEGG-D via PubChem: D10314...11 total

ref: mol2, SDF, SMILES, flexibase
6.26,14.05,-9.58,0,4,0, 461.396, 4
mid: mol2, SDF, SMILES, flexibase
6.26,16.13,-60.08,1,4,1, 462.404, 4

Similar to: 35878976, 35878977, 35880986, 35901148, 35901149, ... 8 in total.
68197809
 
#4

AK Scientific: Y0303
BindingDB.org: 50342885
ChEMBL DrugStore: CHEMBL1770248
ChEMBL12: CHEMBL1770248
ChEMBL12 10uM: CHEMBL1770248...16 total

ref: mol2, SDF, SMILES, flexibase
2.35,-1.04,-11.37,4,7,0, 436.888, 6
73069247
 
#5

Molport: MolPort-023-219-125
AK Scientific: Y0439, SYN1117
Apexmol Building Blocks: AM81232
Beijing Acemol Technology: AMMD00005
Chembo Pharma: KB-74852...42 total

ref: mol2, SDF, SMILES, flexibase
-0.24,4.92,-35.29,1,9,0, 371.426, 5
13648755
 
#6

ChemMol: 30112395, 44014784
Molport: MolPort-021-783-241
AK Scientific: X1043, Z6172
American Custom Chemicals Corp.: API0007051
Apexmol Building Blocks: AM20090693...98 total

ref: mol2, SDF, SMILES, flexibase
0.84,2.91,-12.9,3,5,0, 315.417, 2

Similar to: 38207760, 38239351, 3964523,
35328014
 
#7

Molport: MolPort-021-804-988
AK Scientific: SYN1171, X7513
Chembo Pharma: KB-79777
Excenen: EX-A066
MedChem Express: HY-10997A...40 total

ref: mol2, SDF, SMILES, flexibase
3.51,11.6,-12.09,2,8,0, 440.507, 5
14208575
 
#8

ChEMBL DrugStore: CHEMBL3039516
Individual Suppliers: UNNAMED00000660
KEGG via PubChem: D10222
KEGG-D via PubChem: D10222
MedChem Express (Depleted): HY-13538...9 total

ref: mol2, SDF, SMILES, flexibase
6.61,11.66,-25.59,3,8,0, 527.653, 19

Similar to: 35801581, 35846511, 35874219, 35878822, 35900711, ... 7 in total.
35793636
 
#9

Molport: MolPort-023-293-521
Ark Pharm Building Blocks: AK139134
Selleck Chemicals: S1174
Toronto Research Chemicals: O703500
Bide Pharmatech BB (Depleted): BD229246...18 total

ref: mol2, SDF, SMILES, flexibase
2.93,6.29,-13.9,2,6,0, 389.333, 6

Similar to: 35816471, 35793633,
34806477
 
#10

AK Scientific: W9480
AKOS: AKOS015851022
Angene Building Blocks: AGN-PC-0VSMAF
Anward: ANW-54164
BePharm Building Blocks: B165432...40 total

ref: mol2, SDF, SMILES, flexibase
4.03,11.17,-21.58,1,6,0, 464.444, 4
8214615
 
#11

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

ref: mol2, SDF, SMILES, flexibase
2.42,15.64,-27.12,0,1,1, 290.515, 13
8214485
 
#12

Apollo Scientific: PC4506
Chembo Pharma: KB-09714
Matrix Scientific: 004427
Molport BB: MolPort-001-775-607
Tetrahedron Building Blocks: TS12746...38 total

ref: mol2, SDF, SMILES, flexibase
2.45,5.65,-3.2,0,0,0, 170.027, 2

Similar to: 8214651, 60255944,
38897728
 
#13

Molport BB: MolPort-035-942-292
BindingDB.org: 50381554
ChEMBL19: CHEMBL2018096
KEGG via PubChem: D10196, D10200
KEGG-D via PubChem: D10196...16 total

ref: mol2, SDF, SMILES, flexibase
2.86,1.17,-11.77,4,5,0, 404.459, 4
3921872
 
#14

ChemMol: 30111606, 97900692, 30113627
Active BioPharma: 1479
AK Scientific: O763
APIChem: AC-8064, AC-4696
BioSynth: Q-200778...99 total

ref: mol2, SDF, SMILES, flexibase
4.59,7.65,-4.99,3,3,0, 412.614, 5

Similar to: 3936584, 3939042, 4212295, 4654793, 5734624, ... 31 in total.
35930124
 
#15

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...7 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.67,-5.05,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930126
 
#16

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...6 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.69,-4.55,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930128
 
#17

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...11 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.7,-4.58,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930130
 
#18

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 15515190...7 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.67,-5.05,0,2,0, 330.321, 5
49036447
 
#19

Molport: MolPort-023-219-189
Ark Pharm Building Blocks: AK110529
BePharm Building Blocks: B226485
Chembo Pharma: KB-78902, KB-62827
Excenen: EX-A211...31 total

ref: mol2, SDF, SMILES, flexibase
3.44,9.97,-19.98,0,8,0, 450.93, 3
62233813
 
#20

Biocyc via PubChem: CPD-8242
ChEBI: CHEBI:71688
ChemDB: 6918933
Food Database: FDB015017
HMDB Endogenous: HMDB36164...11 total

ref: mol2, SDF, SMILES, flexibase
5.12,10.37,-1.04,0,0,0, 204.357, 4
65735201
 
#21

BioSynth: Q-200707
Sigma Aldrich (Building Blocks): 52824|SIGMA
Toronto Research Chemicals: C184230
ChEBI: CHEBI:67188
Food Database: FDB001773...9 total

ref: mol2, SDF, SMILES, flexibase
9.84,25.65,-2.59,0,0,0, 536.888, 10
3978560
 
#22

ChEBI: CHEBI:68624
ChEMBL12: CHEMBL603753
ChEMBL19: CHEMBL603753
IBM Patent Data: 135882889
KEGG via PubChem: C20481...16 total

ref: mol2, SDF, SMILES, flexibase
5.92,2.1,-2.47,1,1,0, 290.491, 3

Similar to: 3978561, 5158849, 5830723, 5830727, 5838965, ... 22 in total.
70455005
 
#23

TCM Database @ Taiwan: 30762
ChEBI: CHEBI:68625
KEGG via PubChem: C20480
KEGG-C via PubChem: C20480
PubChem: 58067884...5 total

ref: mol2, SDF, SMILES, flexibase
5.29,9.7,-0.52,0,0,0, 204.357, 1
968461
 
#24

eMolecules: 481931
Molport: MolPort-002-534-147
TCM Database @ Taiwan: 37055, 29931
AKOS: AKOS005398189
Alfa-Aesar: B21457...50 total

ref: mol2, SDF, SMILES, flexibase
4.68,7.55,-1.85,1,1,0, 222.372, 4

Similar to: 5158849, 5767128, 5767141, 5767264, 5767272, ... 46 in total.
49538667
 
#25

eMolecules: 4775323
TCM Database @ Taiwan: 29608
IBScreen BuildingBlocks: BB_NC-00654
Mcule: MCULE-4374054066
BindingDB.org: 113763...18 total

ref: mol2, SDF, SMILES, flexibase
5.17,9.4,-0.55,0,0,0, 204.357, 0

Similar to: 8234282, 30726969,
71785871
 
#26

TimTec: ST50441579
ChEBI: CHEBI:68666
KEGG via PubChem: C20477
KEGG-C via PubChem: C20477
PubChem: 57501472...6 total

ref: mol2, SDF, SMILES, flexibase
4.60,8.99,-0.44,0,0,0, 204.357, 0
59353069
 
#27

ChEBI: CHEBI:68655
KEGG via PubChem: C20476
KEGG-C via PubChem: C20476
PubChem: 15939655
SureChEMBL: SCHEMBL533113...5 total

ref: mol2, SDF, SMILES, flexibase
4.77,9.21,-0.57,0,0,0, 204.357, 0
87529869
 
#28

ChEBI: CHEBI:67182
KEGG via PubChem: C20475
KEGG-C via PubChem: C20475
PubChem: 70678781
ref: mol2, SDF, SMILES, flexibase
9.07,16.33,-2.87,1,1,0, 494.848, 4
13515843
 
#29

TCM Database @ Taiwan: 28248
ChEBI: CHEBI:71512
KEGG via PubChem: C20470
KEGG-C via PubChem: C20470
PubChem: 14132344...5 total

ref: mol2, SDF, SMILES, flexibase
-0.88,-6.61,-14.44,5,9,0, 330.289, 5
26957897
 
#30

Biocyc via PubChem: CPD-12215
ChEBI: CHEBI:73346
ChEMBL12: CHEMBL111715
ChEMBL19: CHEMBL111715
KEGG via PubChem: C20465...10 total

ref: mol2, SDF, SMILES, flexibase
2.26,4.56,-10.18,1,3,0, 192.214, 4
1696959
 
#31

NCI Plated 2007: 71549
BindingDB.org: 50017832
Biocyc via PubChem: CPD-9933
ChEBI: CHEBI:73343
ChEMBL12: CHEMBL163297...19 total

ref: mol2, SDF, SMILES, flexibase
2.56,0,-3.77,1,1,0, 134.178, 1

Similar to: 34592238, 34592679,
1700837
 
#32

Alfa Chemistry (Depleted): ACM4546683
ChEBI: CHEBI:72810
KEGG via PubChem: C20463
KEGG-C via PubChem: C20463
PubChem: 68322688...8 total

ref: mol2, SDF, SMILES, flexibase
-1.31,-7.13,-11.62,2,7,0, 236.231, 2

Similar to: 5162084, 5844049, 5844057, 5844061, 16951953, ... 8 in total.
5765136
 
#33

Molport: MolPort-001-742-273
AK Scientific: W2044
AnalytiCon Discovery NP (Depleted): NP-008050
Biocyc via PubChem: CPD-0
ChEBI: CHEBI:67375...16 total

ref: mol2, SDF, SMILES, flexibase
1.25,1.03,-18.94,2,4,0, 192.17, 0
hi: mol2, SDF, SMILES, flexibase
1.25,2.04,-64.45,1,4,-1, 191.162, 0

Similar to: 32251384, 39119524,
85614206
 
#34

ChEBI: CHEBI:65036
KEGG via PubChem: C20457
KEGG-C via PubChem: C20457
PubChem: 57339211
ref: mol2, SDF, SMILES, flexibase
-1.15,8.24,-32.55,1,2,1, 237.326, 0
14694365
 
#35

eMolecules: 10904754
Molport: MolPort-001-740-648
American Custom Chemicals Corp.: API0004147
AnalytiCon Discovery NP: NP-001302
Element Store BB: b2star-29388-59-8...23 total

ref: mol2, SDF, SMILES, flexibase
2.08,0.62,-13.46,4,6,0, 362.422, 9

Similar to: 33832536, 33832537, 34702404, 34702405, 39049663, ... 5 in total.
1667643
 
#36

BindingDB.org: 50208826
Biocyc via PubChem: CPD-8906
ChEBI: CHEBI:67245
ChEMBL12: CHEMBL267963
ChEMBL19: CHEMBL267963...13 total

ref: mol2, SDF, SMILES, flexibase
2.59,2.92,-14.51,2,6,0, 358.39, 4

Similar to: 4098921, 38483223,
900145
 
#37

TCM Database @ Taiwan: 29411
Tractus: TRA0140320
Alfa Chemistry (Depleted): ACM83327199
Biocyc via PubChem: CPD-8908
ChEBI: CHEBI:67244...21 total

ref: mol2, SDF, SMILES, flexibase
2.33,1.09,-13.83,3,6,0, 360.406, 6

Similar to: 4098820, 14435779, 14435781, 14435804, 14435806, ... 10 in total.
62611487
 
#38

Biocyc via PubChem: CPD-12588
ChEBI: CHEBI:71354, CHEBI:71345
KEGG via PubChem: C20453
KEGG-C via PubChem: C20453
PubChem: 46926144...7 total

ref: mol2, SDF, SMILES, flexibase
4.48,4.13,-21.51,4,6,0, 356.374, 5
mid: mol2, SDF, SMILES, flexibase
4.48,5.23,-72,3,6,-1, 355.366, 5
hi: mol2, SDF, SMILES, flexibase
4.48,5.96,-134.72,2,6,-2, 354.358, 5
hi: mol2, SDF, SMILES, flexibase
4.48,6.22,-151.76,2,6,-2, 354.358, 5
4984483
 
#39

NCI Plated 2007: 138557
Biocyc via PubChem: CPD-10162
ChEBI: CHEBI:71356, CHEBI:71346, CHEBI:71533
ChemDB: 5153584
KEGG via PubChem: C20452...12 total

ref: mol2, SDF, SMILES, flexibase
4.45,-3.25,-15.36,4,7,0, 370.357, 5

Similar to: 34843165,
13533347
 
#40

Biocyc via PubChem: CPD-4587
ChEBI: CHEBI:72677
Food Database: FDB002483
HMDB Endogenous: HMDB30590
HMDB Food: HMDB30590...13 total

ref: mol2, SDF, SMILES, flexibase
3.17,5.84,-14.37,1,6,0, 326.304, 1
13533343
 
#41

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
1672225
 
#42

ChemMol: 30115701
eMolecules: 973285
AK Scientific: X3237
Angene Building Blocks: AGN-PC-0JLBRL
Anward: ANW-49165...46 total

ref: mol2, SDF, SMILES, flexibase
0.11,-3.66,-9.08,2,3,0, 128.127, 2

Similar to: 33821308, 39260402,
1648266
 
#43

eMolecules: 486497
Molport: MolPort-000-872-013
TCM Database @ Taiwan: tcm03_003182, 29587
Acros Organics: 11979
AK Scientific: H159...140 total

ref: mol2, SDF, SMILES, flexibase
0.53,-0.08,-6.23,1,2,0, 98.101, 1
87530095
 
#44

ChEBI: CHEBI:70865
KEGG via PubChem: C20435
KEGG-C via PubChem: C20435
PubChem: 70679057
ref: mol2, SDF, SMILES, flexibase
9.39,21.58,-0.83,0,0,0, 438.784, 17
87530098
 
#45

ChEBI: CHEBI:70865
KEGG via PubChem: C20435
KEGG-C via PubChem: C20435
PubChem: 70679057
ref: mol2, SDF, SMILES, flexibase
9.39,21.59,-0.96,0,0,0, 438.784, 17
85598522
 
#46

ChEBI: CHEBI:70863
KEGG via PubChem: C20434
KEGG-C via PubChem: C20434
PubChem: 70679218
ref: mol2, SDF, SMILES, flexibase
9.38,21.27,-1.05,0,0,0, 424.757, 16
85598525
 
#47

KEGG via PubChem: C20434
KEGG-C via PubChem: C20434
ref: mol2, SDF, SMILES, flexibase
9.38,21.27,-1.01,0,0,0, 424.757, 16
87530092
 
#48

ChEBI: CHEBI:70863
KEGG via PubChem: C20434
KEGG-C via PubChem: C20434
PubChem: 70679218
ref: mol2, SDF, SMILES, flexibase
9.38,21.26,-1.06,0,0,0, 424.757, 16
85597483
 
#49

ChEBI: CHEBI:70864
KEGG via PubChem: C20433
KEGG-C via PubChem: C20433
PubChem: 70679219
ref: mol2, SDF, SMILES, flexibase
9.38,21.23,-1.01,0,0,0, 424.757, 16
85597487
 
#50

ChEBI: CHEBI:70864
KEGG via PubChem: C20433
KEGG-C via PubChem: C20433
PubChem: 70679219
ref: mol2, SDF, SMILES, flexibase
9.38,21.22,-1.05,0,0,0, 424.757, 16
85598526
 
#51

Biocyc via PubChem: CPD-10662
ChEBI: CHEBI:70786
KEGG via PubChem: C20432
KEGG-C via PubChem: C20432
PubChem: 59053142...6 total

ref: mol2, SDF, SMILES, flexibase
9.37,20.78,-1.13,0,0,0, 410.73, 15
85598530
 
#52

Biocyc via PubChem: CPD-10662
KEGG via PubChem: C20432
KEGG-C via PubChem: C20432
PubChem: 14274985
ref: mol2, SDF, SMILES, flexibase
9.37,20.8,-1.2,0,0,0, 410.73, 15
34250282
 
#53

ChEBI: CHEBI:67153
KEGG via PubChem: C20430
KEGG-C via PubChem: C20430
SureChEMBL: SCHEMBL3486118
ref: mol2, SDF, SMILES, flexibase
3.86,4.28,-6.86,2,3,0, 284.355, 2
22061186
 
#54

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.
34206296
 
#55

Toronto Research Chemicals: H953320
ChEBI: CHEBI:52227
Collaborative Drug Discovery: 1029282
KEGG via PubChem: C20428
KEGG-C via PubChem: C20428...8 total

ref: mol2, SDF, SMILES, flexibase
5.22,8.75,-9.1,1,2,0, 300.442, 5

Similar to: 22061186, 22061188,
5766948
 
#56

AK Scientific: Q014
Aldrich CPR: CDS005151|ALDRICH
Alfa-Aesar: B25700
BioSynth: W-202757
Chembo Pharma: KB-47960...43 total

ref: mol2, SDF, SMILES, flexibase
3.20,5.98,-4.91,0,1,0, 152.237, 1
ref: mol2, SDF, SMILES, flexibase
3.37,5.8,-3.72,0,1,0, 152.237, 1

Similar to: 5819867, 16892330, 32149023, 32149032, 32149036, ... 31 in total.
14965604
 
#57

Biocyc via PubChem: CPD-13165
ChEBI: CHEBI:68645
IBM Patent Data: 136103589
KEGG via PubChem: C20424
KEGG-C via PubChem: C20424...9 total

ref: mol2, SDF, SMILES, flexibase
-2.51,-5.47,-11.92,4,7,0, 246.263, 2

Similar to: 38213173, 38583252, 38583254, 38792235, ... 4 in total.
87530056
 
#58

ChEBI: CHEBI:70764, CHEBI:70763
KEGG via PubChem: C20420
KEGG-C via PubChem: C20420
ref: mol2, SDF, SMILES, flexibase
10.50,35.25,-12.55,2,4,0, 847.303, 33
85598904
 
#59

ChEBI: CHEBI:70861
KEGG via PubChem: C20412
KEGG-C via PubChem: C20412
PubChem: 12133206
ref: mol2, SDF, SMILES, flexibase
9.63,22.49,-0.92,0,0,0, 438.784, 17
86022408
 
#60

ChEBI: CHEBI:70861
KEGG via PubChem: C20412
KEGG-C via PubChem: C20412
PubChem: 12133206
ref: mol2, SDF, SMILES, flexibase
9.63,22.49,-0.99,0,0,0, 438.784, 17
86022414
 
#61

ChEBI: CHEBI:70861
KEGG via PubChem: C20412
KEGG-C via PubChem: C20412
PubChem: 12133206
ref: mol2, SDF, SMILES, flexibase
9.63,22.5,-0.94,0,0,0, 438.784, 17
85600411
 
#62

ChEBI: CHEBI:70860
KEGG via PubChem: C20411
KEGG-C via PubChem: C20411
PubChem: 70679146
ref: mol2, SDF, SMILES, flexibase
9.63,22,-1.09,0,0,0, 424.757, 16
85834706
 
#63

ChEBI: CHEBI:70860
KEGG via PubChem: C20411
KEGG-C via PubChem: C20411
PubChem: 70679146
ref: mol2, SDF, SMILES, flexibase
9.63,22.01,-1,0,0,0, 424.757, 16
87496068
 
#64

ChEBI: CHEBI:65034
KEGG via PubChem: C20409
KEGG-C via PubChem: C20409
PubChem: 57339187
ref: mol2, SDF, SMILES, flexibase
-1.20,8.34,-34.3,1,2,1, 239.342, 0
87496072
 
#65

ChEBI: CHEBI:65034
KEGG via PubChem: C20409
KEGG-C via PubChem: C20409
PubChem: 57339187
ref: mol2, SDF, SMILES, flexibase
-1.20,8.23,-34.61,1,2,1, 239.342, 0
1673414
 
#66

Acros Organics: 40931, 40932
Alfa-Aesar: A17924, A10761
BioSynth: Q-201039, W-108662
Chembo Pharma: KB-258369
Sigma Aldrich (Building Blocks): V900884|VETEC...151 total

ref: mol2, SDF, SMILES, flexibase
1.84,4.92,-28.96,0,1,1, 228.444, 11

Similar to: 1730254, 1730255, 1730256, 3650029, 3961365, ... 12 in total.
1703063
 
#67

ChemMol: 2100502, 30109893, 97800738, 2102280
eMolecules: 3725433
Scientific Exchange (make on demand): F-278733
Acorn PharmaTech: ACN-S001187
AK Scientific: V6814...82 total

ref: mol2, SDF, SMILES, flexibase
-0.43,-0.71,-10.47,2,3,0, 84.078, 0
15446570
 
#68

Bosche Scientific: C12768
Biocyc via PubChem: CPD-9775
ChEBI: CHEBI:67115, CHEBI:66941
KEGG via PubChem: C20371
KEGG-C via PubChem: C20371...10 total

ref: mol2, SDF, SMILES, flexibase
0.25,3.44,-6.1,0,4,0, 197.234, 2

Similar to: 17022040, 17022043, 26894810, 33338142, 34481688, ... 9 in total.
1718594
 
#69

ChemMol: 44024051
eMolecules: 475458
Molport: MolPort-003-925-305
Acros Organics: 11841
AK Scientific: M429...164 total

ref: mol2, SDF, SMILES, flexibase
0.01,1.95,-10.48,0,3,0, 88.062, 0
395594
 
#70

ChemMol: 83601492, 44000877
Acros Organics: 45080
AK Scientific: M417
Alfa-Aesar: A10735
Angene Building Blocks: AGN-PC-0JKFNU...74 total

ref: mol2, SDF, SMILES, flexibase
0.33,1.94,-13.61,1,3,0, 140.138, 1

Similar to: 5761530,
31362028
 
#71

Aldrich CPR: CDS010547|ALDRICH
BioSynth: W-110212
Sigma Aldrich (Building Blocks): CDS010547|ALDRICH
ChemDB: 7615608
KEGG via PubChem: C20355...8 total

ref: mol2, SDF, SMILES, flexibase
8.90,18.86,-8.04,0,6,0, 470.691, 23

Similar to: 32229265, 32229267, 32229269, 32229271, ... 5 in total.
31362030
 
#72

Aldrich CPR: CDS010547|ALDRICH
BioSynth: W-110212
Sigma Aldrich (Building Blocks): CDS010547|ALDRICH
ChemDB: 7615608
KEGG via PubChem: C20355...8 total

ref: mol2, SDF, SMILES, flexibase
8.90,18.83,-8.02,0,6,0, 470.691, 23

Similar to: 32229265, 32229267, 32229269, 32229271, ... 5 in total.
31362032
 
#73

Aldrich CPR: CDS010547|ALDRICH
BioSynth: W-110212
Sigma Aldrich (Building Blocks): CDS010547|ALDRICH
ChemDB: 7615608
KEGG via PubChem: C20355...8 total

ref: mol2, SDF, SMILES, flexibase
8.90,18.74,-7.8,0,6,0, 470.691, 23

Similar to: 32229265, 32229267, 32229269, 32229271, ... 5 in total.
64634196
 
#74

ChEBI: CHEBI:61806, CHEBI:66909
KEGG via PubChem: C20354
KEGG-C via PubChem: C20354
PubChem: 51351817, 13991149
ref: mol2, SDF, SMILES, flexibase
-3.56,-13.95,-14.08,7,10,0, 326.298, 3
87529671
 
#75

ChEBI: CHEBI:66909
KEGG via PubChem: C20354
KEGG-C via PubChem: C20354
ref: mol2, SDF, SMILES, flexibase
-3.56,-13.62,-12.81,7,10,0, 326.298, 3
397766
 
#76

ChemMol: 30104684, 80100659, 2200652
eMolecules: 884378
Molport: MolPort-001-797-741
Scientific Exchange (make on demand): F-166826
AKOS: AKOS000319522...71 total

ref: mol2, SDF, SMILES, flexibase
2.37,0.62,-6.76,1,3,0, 180.203, 3

Similar to: 5353709, 39236907,
225900
 
#77

ChemMol: 2200648, 80100655
eMolecules: 891459
Molport: MolPort-001-798-193
Scientific Exchange (make on demand): F-155022
AK Scientific: O620...77 total

ref: mol2, SDF, SMILES, flexibase
2.75,0.75,-6.23,1,3,0, 194.23, 4

Similar to: 34607197, 34607198,
1666602
 
#78

ChemMol: 44002355
Scientific Exchange (make on demand): H-047081
Acros Organics: 11569, 37871, 39635, 16778, 39067, 37523, 18107, 39080
Alfa-Aesar: 44913, 22916, 43854, A10924
Angene Building Blocks: AGN-PC-023PEV...219 total

ref: mol2, SDF, SMILES, flexibase
-0.74,1.62,-8.15,0,2,0, 87.122, 0
38141554
 
#79

Chembo Pharma: KB-173999
Sigma Aldrich (Building Blocks): 464481|ALDRICH
ChEMBL DrugStore: CHEMBL1572050
ChEMBL12: CHEMBL1572050
ChEMBL19: CHEMBL1572050...20 total

ref: mol2, SDF, SMILES, flexibase
8.69,12.46,-1.85,1,1,0, 298.555, 17
ref: mol2, SDF, SMILES, flexibase
8.69,12.47,-1.87,1,1,0, 298.555, 17
1867144
 
#80

ChemMol: 97602530, 1030585
Acros Organics: 10762, 21797
Alfa-Aesar: A11684
Angene Building Blocks: AGN-PC-0CQEO9
Anward: ANW-25493...201 total

ref: mol2, SDF, SMILES, flexibase
-0.32,-2.94,-3.63,2,2,0, 90.122, 2

Similar to: 5922900, 5925611,
2041097
 
#81

ChemMol: 97602529, 44014547, 30110981, 1030586, 44015428
TCM Database @ Taiwan: 31372
Acros Organics: 10762
AKOS: AKOS005146047
Alfa-Aesar: A11684...215 total

ref: mol2, SDF, SMILES, flexibase
-0.32,-2.95,-4.44,2,2,0, 90.122, 2

Similar to: 5922900, 5925611,
2041111
 
#82

Acros Organics: 13983
AK Scientific: X6223
Alfa-Aesar: L06032
Anward: ANW-15425
Ark Pharm Building Blocks: AK104469...97 total

ref: mol2, SDF, SMILES, flexibase
-0.55,-4.46,-6.76,3,3,0, 134.175, 5
1597712
 
#83

Acros Organics: 13983
AK Scientific: X6223
Alfa-Aesar: L06032
Anward: ANW-15425
Ark Pharm Building Blocks: AK104469...97 total

ref: mol2, SDF, SMILES, flexibase
-0.55,-4.45,-6.76,3,3,0, 134.175, 5
87529899
 
#84

ChEBI: CHEBI:67228
Human Metabolome Database: HMDB60340
KEGG via PubChem: C20332
KEGG-C via PubChem: C20332
PubChem: 70678891...6 total

ref: mol2, SDF, SMILES, flexibase
9.51,19.42,-5.28,2,2,0, 570.902, 11
87529904
 
#85

ChEBI: CHEBI:67228
Human Metabolome Database: HMDB60340
KEGG via PubChem: C20332
KEGG-C via PubChem: C20332
PubChem: 70678891...6 total

ref: mol2, SDF, SMILES, flexibase
9.51,19.96,-5.02,2,2,0, 570.902, 11
87529909
 
#86

ChEBI: CHEBI:67228
Human Metabolome Database: HMDB60340
KEGG via PubChem: C20332
KEGG-C via PubChem: C20332
PubChem: 70678891...6 total

ref: mol2, SDF, SMILES, flexibase
9.51,19.98,-5.41,2,2,0, 570.902, 11
87529889
 
#87

ChEBI: CHEBI:67227
Human Metabolome Database: HMDB60443
KEGG via PubChem: C20331
KEGG-C via PubChem: C20331
Urine Metabolome: HMDB60443...5 total

ref: mol2, SDF, SMILES, flexibase
9.73,23.73,-4.61,0,1,0, 552.887, 10
87529893
 
#88

ChEBI: CHEBI:67227
Human Metabolome Database: HMDB60443
KEGG via PubChem: C20331
KEGG-C via PubChem: C20331
Urine Metabolome: HMDB60443...5 total

ref: mol2, SDF, SMILES, flexibase
9.73,24.08,-3.75,0,1,0, 552.887, 10
87529896
 
#89

ChEBI: CHEBI:67227
Human Metabolome Database: HMDB60443
KEGG via PubChem: C20331
KEGG-C via PubChem: C20331
Urine Metabolome: HMDB60443...5 total

ref: mol2, SDF, SMILES, flexibase
9.73,23.65,-4.68,0,1,0, 552.887, 10
59065961
 
#90

Biocyc via PubChem: CPD-8692
ChEBI: CHEBI:63668
KEGG via PubChem: C20329
KEGG-C via PubChem: C20329
PubChem: 56927992...6 total

ref: mol2, SDF, SMILES, flexibase
4.47,6.84,-3.08,2,2,0, 304.474, 2
3860151
 
#91

ChemMol: 30107616, 30200000, 44006037
eMolecules: 711280
Acros Organics: 10256, 27094
Aldrich CPR: CDS004638|ALDRICH
American Custom Chemicals Corp.: CCH0007478...95 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-9.7,-12.42,5,7,0, 221.209, 2

Similar to: 4532655, 4532656, 4532657, 4532658, 33586984, ... 7 in total.
16939673
 
#92

NCI Plated 2007: 341366
ChEBI: CHEBI:35811
ChemDB: 5237363
Human Metabolome Database: HMDB59852
KEGG via PubChem: C20326...11 total

ref: mol2, SDF, SMILES, flexibase
1.80,2.05,-3.05,1,2,0, 170.252, 0

Similar to: 32225732, 32225733, 32225734, 32225735, 33710050, ... 72 in total.
38655565
 
#93

ChemDB: 5237363
Herbal Ingredients In-Vivo Metabolism: 316
Human Metabolome Database: HMDB59852
KEGG via PubChem: C20326
KEGG-C via PubChem: C20326...10 total

ref: mol2, SDF, SMILES, flexibase
1.80,2.41,-4.44,1,2,0, 170.252, 0

Similar to: 16939673,
87528973
 
#94

Biocyc via PubChem: CPD-7558
ChEBI: CHEBI:64691
KEGG via PubChem: C20325
KEGG-C via PubChem: C20325
SureChEMBL: SCHEMBL13770796...5 total

ref: mol2, SDF, SMILES, flexibase
4.61,8.59,-4.7,0,1,0, 220.356, 2
14444525
 
#95

ChEBI: CHEBI:64787
KEGG via PubChem: C20323, C20322
KEGG-C via PubChem: C20322, C20323
PubChem: 57339278
SureChEMBL: SCHEMBL15462832...7 total

ref: mol2, SDF, SMILES, flexibase
1.25,2.32,-8.4,1,2,0, 168.236, 0

Similar to: 28814895, 34579736, 35089605, 35089607, 39070031, ... 9 in total.
14444527
 
#96

ChEBI: CHEBI:64786
KEGG via PubChem: C20323, C20322
KEGG-C via PubChem: C20322, C20323
PubChem: 57339262
SureChEMBL: SCHEMBL15462832...7 total

ref: mol2, SDF, SMILES, flexibase
1.25,2.59,-5.95,1,2,0, 168.236, 0

Similar to: 28814895, 34579736, 35089605, 35089607, 39070031, ... 9 in total.
5734324
 
#97

ChEBI: CHEBI:64893
ChEMBL19: CHEMBL1999760
ChemDB: 4931059
KEGG via PubChem: C20320
KEGG-C via PubChem: C20320...7 total

ref: mol2, SDF, SMILES, flexibase
1.06,2.1,-9.7,0,2,0, 166.22, 0

Similar to: 31852577, 32205674, 33830826, 34597344, 34599431, ... 7 in total.
34849682
 
#98

Biocyc via PubChem: CPD-7557
ChEBI: CHEBI:64688
KEGG via PubChem: C20308
KEGG-C via PubChem: C20308
PubChem: 15983961...7 total

ref: mol2, SDF, SMILES, flexibase
4.44,8.46,-6,0,1,0, 218.34, 2

Similar to: 15206956, 14588439, 14588440,
33975623
 
#99

Biocyc via PubChem: CPD-7556
ChEBI: CHEBI:64783
KEGG via PubChem: C20307
KEGG-C via PubChem: C20307
PubChem: 16113211...9 total

ref: mol2, SDF, SMILES, flexibase
3.99,6.24,-2.74,1,1,0, 220.356, 2
5131808
 
#100

ChemDB: 7642530
KEGG via PubChem: C20305
KEGG-C via PubChem: C20305
PubChem: 18674720, 19767544, 156449
ref: mol2, SDF, SMILES, flexibase
0.87,0.07,-4.92,1,1,0, 114.959, 1
hi: mol2, SDF, SMILES, flexibase
0.87,0.6,-36.15,0,1,-1, 113.951, 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 = 507 ) limit 0,100

Smiles were