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

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8214406
 
#1

eMolecules: 1934024
TCM Database @ Taiwan: 32025, tcm03_007747
BioSynth: Q-100713
MedChem Express: HY-N0696
ChEMBL12: CHEMBL1525882...19 total

ref: mol2, SDF, SMILES, flexibase
4.21,-2.61,-43.19,3,4,1, 430.653, 0
85537024
 
#2

IBScreen NP: STOCK1N-40733
MedChem Express: HY-N0488
BindingDB.org: 38872
ChEMBL DrugStore: CHEMBL303560
NIH Clinical Collection via PubChem: SAM001246570...9 total

ref: mol2, SDF, SMILES, flexibase
4.95,15.67,-113.36,5,14,2, 826.988, 10
hi: mol2, SDF, SMILES, flexibase
4.95,13.11,-44.5,4,14,1, 825.98, 10
8829484
 
#3

eMolecules: 30491052
AnalytiCon Discovery NP: NP-016089
BioSynth: Q-100487
MedChem Express: HY-N0280
Sigma Aldrich (Building Blocks): G0549|SIGMA...25 total

ref: mol2, SDF, SMILES, flexibase
5.87,-0.58,-55.88,2,4,-1, 471.702, 1

Similar to: 14980286, 14980289, 14980294, 34332580, 34332581, ... 11 in total.
70691794
 
#4

eMolecules: 48555996
IBScreen NP: STOCK1N-53073
MedChem Express: HY-N0277
Specs NP (Depleted): AN-668/21185016
KEGG via PubChem: C19990...6 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-3.08,-28.4,6,10,1, 500.609, 6
hi: mol2, SDF, SMILES, flexibase
-1.15,-3.82,-9.52,5,10,0, 499.601, 6
70454883
 
#5

TCM Database @ Taiwan: 36946, 32028
BioSynth: Q-100243
MedChem Express: HY-N0214
Toronto Research Chemicals: P218400
PubChem: 161294...6 total

ref: mol2, SDF, SMILES, flexibase
4.57,8.73,-48.57,3,4,1, 428.637, 0
30727228
 
#6

BioSynth: Q-100214
MedChem Express: HY-N0213
Specs Natural Products: AO-253/21244001
Individual Suppliers: UNNAMED00000856, UNNAMED00000288
KEGG via PubChem: C10808...9 total

ref: mol2, SDF, SMILES, flexibase
4.21,8.59,-41.5,3,4,1, 430.653, 0
8234364
 
#7

BioSynth: Q-100298
MedChem Express: HY-N0212
Individual Suppliers: UNNAMED00000855
KEGG via PubChem: C10830
KEGG-C via PubChem: C10830...7 total

ref: mol2, SDF, SMILES, flexibase
4.40,-4.97,-40.71,4,4,1, 432.669, 0
8214722
 
#8

IBScreen Bioactives: Bio-0257
MedChem Express: HY-N0068
Specs NP (Depleted): AJ-738/21233020
BindingDB.org: 64737, 50170662
Biocyc via PubChem: CPD-13080...29 total

ref: mol2, SDF, SMILES, flexibase
5.73,-2.49,-38.24,3,3,1, 414.654, 0

Similar to: 33592472, 33592473, 33592474, 33592475, ... 17 in total.
14243816
 
#9

Chembo Pharma: KB-303022
IBScreen NP: STOCK1N-50309
KeyOrganics Bioactives: KS-1299
MedChem Express: HY-B1350A
MicroSource Pharmakon: 01500311...115 total

ref: mol2, SDF, SMILES, flexibase
5.95,11.02,-54.17,2,6,-1, 515.711, 6

Similar to: 33839824, 33839826, 33839827, 40163309, 40163310, ... 14 in total.
8216695
 
#10

MedChem Express: HY-B1241
ChEBI: CHEBI:38291
ChEMBL DrugStore: CHEMBL1950576
ChEMBL19: CHEMBL1950576
IBM Patent Data: 136175143...15 total

ref: mol2, SDF, SMILES, flexibase
-5.40,-17,-152.37,20,19,3, 586.62, 11

Similar to: 8830563, 15449246, 17611695,
53255716
 
#11

BioSynth: W-105707
MedChem Express: HY-B1228
MicroSource Pharmakon: 01503939
MicroSource World Drugs: 01503939
Prestwick Chemical: Prestw-758...37 total

ref: mol2, SDF, SMILES, flexibase
-5.46,-18.57,-236.65,17,14,3, 457.501, 6
mid: mol2, SDF, SMILES, flexibase
-5.46,-18.18,-334.96,18,14,4, 458.509, 6
hi: mol2, SDF, SMILES, flexibase
-5.46,-19.03,-140.4,16,14,2, 456.493, 6
hi: mol2, SDF, SMILES, flexibase
-5.46,-19.36,-51.39,15,14,1, 455.485, 6
56870809
 
#12

MedChem Express: HY-B1222
MicroSource Pharmakon: 01500536
MicroSource US Drugs: 01500536
Sigma Aldrich (Building Blocks): S7796|SIGMA
Toronto Research Chemicals: S487500...39 total

ref: mol2, SDF, SMILES, flexibase
-4.69,-9.69,-283.23,16,12,4, 451.565, 6
mid: mol2, SDF, SMILES, flexibase
-4.69,-9.85,-398.46,17,12,5, 452.573, 6
mid: mol2, SDF, SMILES, flexibase
-4.69,-10.25,-285.53,16,12,4, 451.565, 6
hi: mol2, SDF, SMILES, flexibase
-4.69,-12.06,-7.08,12,12,0, 447.533, 6
hi: mol2, SDF, SMILES, flexibase
-4.69,-11.7,-47.29,13,12,1, 448.541, 6
hi: mol2, SDF, SMILES, flexibase
-4.69,-12.17,-42.87,13,12,1, 448.541, 6

Similar to: 43627853, 43627856, 43627858, 43627861, 8214673, ... 10 in total.
53132258
 
#13

BioSynth: W-106082
MedChem Express: HY-B1174
MicroSource Pharmakon: 01500812
MicroSource US Drugs: 01500812
Sigma Aldrich (Building Blocks): B5264|SIGMA...37 total

ref: mol2, SDF, SMILES, flexibase
-5.82,-21.35,-307.83,20,15,4, 487.551, 6
mid: mol2, SDF, SMILES, flexibase
-5.82,-20.97,-418.79,21,15,5, 488.559, 6
hi: mol2, SDF, SMILES, flexibase
-5.82,-22.1,-130.72,18,15,2, 485.535, 6
hi: mol2, SDF, SMILES, flexibase
-5.82,-22.05,-114.94,18,15,2, 485.535, 6

Similar to: 60302555, 60302558, 60302563, 60302566, 64502294, ... 17 in total.
98214856
 
#14

MedChem Express: HY-B0957
ChEMBL DrugStore: CHEMBL1200688
ref: mol2, SDF, SMILES, flexibase
2.94,11.44,-51.32,5,17,1, 863.072, 14
60183170
 
#15

eMolecules: 26750752, 4786830
IBScreen NP: STOCK1N-08708
KeyOrganics Bioactives: KS-1378
MedChem Express: HY-B0956
MicroSource Pharmakon: 01503228...31 total

ref: mol2, SDF, SMILES, flexibase
-6.04,-26.04,-287.82,22,19,4, 619.666, 9
mid: mol2, SDF, SMILES, flexibase
-6.04,-26.41,-186.62,21,19,3, 618.658, 9
mid: mol2, SDF, SMILES, flexibase
-6.04,-25.59,-381.93,23,19,5, 620.674, 9
mid: mol2, SDF, SMILES, flexibase
-6.04,-25.95,-265.18,22,19,4, 619.666, 9
hi: mol2, SDF, SMILES, flexibase
-6.04,-26.87,-103,20,19,2, 617.65, 9
hi: mol2, SDF, SMILES, flexibase
-6.04,-27.16,-58.78,19,19,1, 616.642, 9
96095661
 
#16

MedChem Express: HY-B0643
BindingDB.org: 59397
ChEMBL DrugStore: CHEMBL3039471
ref: mol2, SDF, SMILES, flexibase
3.12,5.64,-83.25,7,16,2, 837.102, 12
hi: mol2, SDF, SMILES, flexibase
3.12,3.04,-41.3,6,16,1, 836.094, 12
hi: mol2, SDF, SMILES, flexibase
3.12,0.64,-18.36,5,16,0, 835.086, 12
8214483
 
#17

eMolecules: 36519241
KeyOrganics Bioactives: KS-5082
MedChem Express: HY-B0509B
Prestwick Chemical: Prestw-395
Sigma Aldrich (Building Blocks): A1774|SIGMA...33 total

ref: mol2, SDF, SMILES, flexibase
-5.97,-22.77,-292.18,21,18,4, 589.64, 10
mid: mol2, SDF, SMILES, flexibase
-5.97,-23.18,-223.21,20,18,3, 588.632, 10
hi: mol2, SDF, SMILES, flexibase
-5.97,-23.91,-124.54,19,18,2, 587.624, 10
hi: mol2, SDF, SMILES, flexibase
-5.97,-24.28,-67.86,18,18,1, 586.616, 10

Similar to: 40163233, 40163234, 40163235, 40163236, 44201952, ... 17 in total.
43860492
 
#18

MedChem Express: HY-B0490
Individual Suppliers: UNNAMED00000185, UNNAMED00000380
KEGG via PubChem: C01925
KEGG-C via PubChem: C01925
ref: mol2, SDF, SMILES, flexibase
-5.41,-18.81,-175.28,16,16,3, 530.548, 6
mid: mol2, SDF, SMILES, flexibase
-5.41,-18.7,-121.96,15,16,2, 529.54, 6
hi: mol2, SDF, SMILES, flexibase
-5.41,-20.34,-21.26,13,16,0, 527.524, 6
hi: mol2, SDF, SMILES, flexibase
-5.41,-19.02,-46.15,14,16,1, 528.532, 6
hi: mol2, SDF, SMILES, flexibase
-5.41,-19.92,-65.73,14,16,1, 528.532, 6
43860491
 
#19

MedChem Express: HY-B0490
ChEBI: CHEBI:57971, CHEBI:16976
Collaborative Drug Discovery: 978369
KEGG via PubChem: C01925
KEGG-C via PubChem: C01925...8 total

ref: mol2, SDF, SMILES, flexibase
-5.41,-18.91,-195.25,16,16,3, 530.548, 6
hi: mol2, SDF, SMILES, flexibase
-5.41,-19.12,-48.75,14,16,1, 528.532, 6

Similar to: 8217326, 8217327, 8217331, 8217334, ... 4 in total.
8214681
 
#20

IBScreen Bioactives: Bio-0644
MedChem Express: HY-B0472
Toronto Research Chemicals: S687500
Biocyc via PubChem: STREPTOMYCIN
ChEBI: CHEBI:58007...31 total

ref: mol2, SDF, SMILES, flexibase
-5.28,-14.78,-150.46,19,19,3, 584.604, 11
mid: mol2, SDF, SMILES, flexibase
-5.28,-16.18,-95.14,18,19,2, 583.596, 11

Similar to: 8214760, 17611777, 8143632, 8035297, 8101190, ... 5 in total.
71928291
 
#21

KeyOrganics Bioactives: KS-1358
MedChem Express: HY-B0470
MicroSource Pharmakon: 01500427
MicroSource US Drugs: 01500427
Sigma Aldrich (Building Blocks): N1876|SIGMA...32 total

ref: mol2, SDF, SMILES, flexibase
-6.11,-24.77,-306.19,23,19,4, 618.682, 9
mid: mol2, SDF, SMILES, flexibase
-6.11,-24.3,-391.84,24,19,5, 619.69, 9
mid: mol2, SDF, SMILES, flexibase
-6.11,-23.91,-536.85,25,19,6, 620.698, 9
mid: mol2, SDF, SMILES, flexibase
-6.11,-24.38,-434.75,24,19,5, 619.69, 9
hi: mol2, SDF, SMILES, flexibase
-6.11,-25.55,-104.45,21,19,2, 616.666, 9
hi: mol2, SDF, SMILES, flexibase
-6.11,-25.23,-202.53,22,19,3, 617.674, 9
8214692
 
#22

BioSynth: Q-201838
KeyOrganics Bioactives: KS-1405
MedChem Express: HY-B0441
MicroSource Pharmakon: 01500579
MicroSource US Drugs: 01500579...87 total

ref: mol2, SDF, SMILES, flexibase
-5.70,-18.36,-415.88,20,14,5, 472.56, 6
mid: mol2, SDF, SMILES, flexibase
-5.70,-18.66,-304.45,19,14,4, 471.552, 6
mid: mol2, SDF, SMILES, flexibase
-5.70,-18.77,-323.19,19,14,4, 471.552, 6
hi: mol2, SDF, SMILES, flexibase
-5.70,-19.41,-127.49,17,14,2, 469.536, 6
hi: mol2, SDF, SMILES, flexibase
-5.70,-19.38,-111.17,17,14,2, 469.536, 6

Similar to: 8035336, 8101072, 8101073, 8101074, 8101075, ... 9 in total.
96006016
 
#23

MedChem Express: HY-B0435
ChEMBL DrugStore: CHEMBL1214185
DrugBank-approved: DB00778
ref: mol2, SDF, SMILES, flexibase
2.77,5.01,-43.01,6,17,1, 838.066, 13
hi: mol2, SDF, SMILES, flexibase
2.77,2.66,-18.47,5,17,0, 837.058, 13
94313219
 
#24

MedChem Express: HY-B0272
Toronto Research Chemicals: R508000
Leadscope via PubChem: LS-143828
ref: mol2, SDF, SMILES, flexibase
2.62,7.36,-47.87,7,16,1, 823.961, 5
hi: mol2, SDF, SMILES, flexibase
2.62,5.8,-46.01,5,16,-1, 821.945, 5
hi: mol2, SDF, SMILES, flexibase
2.62,4.91,-16.84,6,16,0, 822.953, 5
85534336
 
#25

eMolecules: 35780477
IBScreen NP: STOCK1N-53062
MedChem Express: HY-B0220
Sigma Aldrich (Building Blocks): 606219|ALDRICH, E5389|SIGMA, 45703|SIGMA, E7904|SIGMA, 856193|ALDRICH
Toronto Research Chemicals: E649950...42 total

ref: mol2, SDF, SMILES, flexibase
2.28,4.93,-45.45,6,14,1, 734.945, 7
hi: mol2, SDF, SMILES, flexibase
2.28,2.55,-18.81,5,14,0, 733.937, 7
52981502
 
#26

eMolecules: 26400176
BioSynth: W-105519
IBScreen NP: STOCK1N-57198
MedChem Express: HY-A0086
MicroSource Pharmakon: 01505482...45 total

ref: mol2, SDF, SMILES, flexibase
-3.70,-7.08,-278.13,15,12,4, 479.619, 8
mid: mol2, SDF, SMILES, flexibase
-3.70,-7.19,-284.08,15,12,4, 479.619, 8
mid: mol2, SDF, SMILES, flexibase
-3.70,-6.79,-400.51,16,12,5, 480.627, 8
hi: mol2, SDF, SMILES, flexibase
-3.70,-9.96,-44.02,12,12,1, 476.595, 8
hi: mol2, SDF, SMILES, flexibase
-3.70,-10.27,-5.97,11,12,0, 475.587, 8
hi: mol2, SDF, SMILES, flexibase
-3.70,-9.11,-41.05,12,12,1, 476.595, 8

Similar to: 43562156, 43562157, 43562158, 8143968, 8143973, ... 9 in total.
9574770
 
#27

MedChem Express: HY-A0062
BindingDB.org: 50378137, 50299103
ChEMBL DrugStore: CHEMBL1136
ChEMBL19: CHEMBL312490, CHEMBL1136
Prous via PubChem: 230662...7 total

ref: mol2, SDF, SMILES, flexibase
3.70,18.2,-56.39,2,15,1, 813.026, 11
mid: mol2, SDF, SMILES, flexibase
3.70,18.68,-93.71,3,15,2, 814.034, 11
hi: mol2, SDF, SMILES, flexibase
3.70,15.86,-27.88,1,15,0, 812.018, 11
85534098
 
#28

eMolecules: 4775688
IBScreen Bioactives: Bio-0020
MedChem Express: HY-17508
Sigma Aldrich (Building Blocks): A3487|SIGMA, C9742|SIGMA
Toronto Research Chemicals: C559750...29 total

ref: mol2, SDF, SMILES, flexibase
2.90,6.33,-44.52,5,14,1, 748.972, 8
hi: mol2, SDF, SMILES, flexibase
2.90,3.9,-17.75,4,14,0, 747.964, 8
68247544
 
#29

MedChem Express: HY-12434
PubChem: 58344471
ref: mol2, SDF, SMILES, flexibase
2.75,4.21,-42.67,2,6,-1, 471.68, 6
85531672
 
#30

TCM Database @ Taiwan: tcm03_007069
BioSynth: Q-100169
MedChem Express: HY-N0798
Individual Suppliers: UNNAMED00000914
PubChem: 9847853...7 total

ref: mol2, SDF, SMILES, flexibase
6.19,5.82,-5.25,4,4,0, 476.742, 4
28536264
 
#31

MedChem Express: HY-N0785
ChEMBL12: CHEMBL24169
ChEMBL19: CHEMBL2112173
DrugBank-nutriceuticals: DB06745
IUPHAR Database: 1863...12 total

ref: mol2, SDF, SMILES, flexibase
-3.29,-1.15,-27.55,4,11,0, 440.401, 1
hi: mol2, SDF, SMILES, flexibase
-3.29,1.12,-30.6,3,11,0, 439.393, 1

Similar to: 36184566,
33359859
 
#32

eMolecules: 48544697
AnalytiCon Discovery NP: NP-008098
MedChem Express: HY-N0785
Collaborative Drug Discovery: 14968
MicroSource Spectrum: 01500984...8 total

ref: mol2, SDF, SMILES, flexibase
-3.29,-2.89,-28.1,4,11,0, 440.401, 1

Similar to: 36184566,
8552017
 
#33

eMolecules: 36554845, 46574343
AnalytiCon Discovery NP: NP-010076
BioSynth: Q-100180
IBScreen Bioactives: Bio-0905
IBScreen NP: STOCK1N-66695...25 total

ref: mol2, SDF, SMILES, flexibase
-2.38,-3.74,-19.56,3,10,0, 424.402, 1

Similar to: 8679999, 8680000, 8680001, 8680002, 31970581, ... 15 in total.
96023493
 
#34

MedChem Express: HY-N0784
Individual Suppliers: UNNAMED00000433
ref: mol2, SDF, SMILES, flexibase
-2.38,0.67,-23.54,3,10,0, 424.402, 1
hi: mol2, SDF, SMILES, flexibase
-2.38,1.77,-68.08,2,10,-1, 423.394, 1
95542869
 
#35

MedChem Express: HY-N0657
ChEMBL19: CHEMBL450911
ref: mol2, SDF, SMILES, flexibase
-1.45,-10.82,-19.61,8,16,0, 682.672, 10
44359935
 
#36

TCM Database @ Taiwan: 32187
MedChem Express: HY-N0619
ChEMBL12: CHEMBL455619
ChEMBL19: CHEMBL455619
Individual Suppliers: UNNAMED00000887...6 total

ref: mol2, SDF, SMILES, flexibase
-0.85,-14.98,-16.79,10,14,0, 568.528, 8

Similar to: 36471090, 6525240,
72129809
 
#37

TCM Database @ Taiwan: 38159
MedChem Express: HY-N0605
ChEBI: CHEBI:77147
ChEMBL19: CHEMBL1783834
Individual Suppliers: UNNAMED00000886...9 total

ref: mol2, SDF, SMILES, flexibase
5.39,2.67,-7.03,6,8,0, 622.884, 7
49852137
 
#38

TCM Database @ Taiwan: 27031, 38158
MedChem Express: HY-N0604
ChEMBL19: CHEMBL466844
NPACT Database: NPACT00620
Sigma Aldrich (BB, Depleted): 56805|FLUKA...6 total

ref: mol2, SDF, SMILES, flexibase
4.48,-0.09,-7.37,7,9,0, 638.883, 7
96085900
 
#39

MedChem Express: HY-N0603
Sigma Aldrich (Building Blocks): SML0184|SIGMA
BindingDB.org: 50317537
Sigma Aldrich (BB, Depleted): 64139|FLUKA
ref: mol2, SDF, SMILES, flexibase
3.69,-3.92,-14.17,9,13,0, 785.025, 10
49722871
 
#40

MedChem Express: HY-N0598
ChEBI: CHEBI:77150
ChEMBL19: CHEMBL584011
ref: mol2, SDF, SMILES, flexibase
4.48,-0.96,-11.12,7,9,0, 638.883, 7
82092694
 
#41

BioSynth: Q-100403
MedChem Express: HY-N0597
IBM Patent Data: 136070164
PubChem: 49789033, 73599
ref: mol2, SDF, SMILES, flexibase
6.07,7.4,-4.39,3,4,0, 476.742, 1
97978537
 
#42

MedChem Express: HY-N0424
ref: mol2, SDF, SMILES, flexibase
4.19,4.91,-5.62,4,5,0, 490.725, 2
8234328
 
#43

BioSynth: Q-100296
MedChem Express: HY-N0293
Sigma Aldrich (Building Blocks): P0038|SIGMA
Individual Suppliers: UNNAMED00000181, UNNAMED00000685
KEGG via PubChem: C09959...14 total

ref: mol2, SDF, SMILES, flexibase
0.04,-13.56,-15.43,5,11,0, 480.466, 7
8221384
 
#44

MedChem Express: HY-N0273
Toronto Research Chemicals: B677050
ChEBI: CHEBI:28277
ChEMBL12: CHEMBL1738774
Collaborative Drug Discovery: 1033154...17 total

ref: mol2, SDF, SMILES, flexibase
5.12,4.25,-12.09,4,6,0, 480.686, 5

Similar to: 38560570, 38560571, 43068595, 43068599, 43068603, ... 6 in total.
49898792
 
#45

eMolecules: 25719841
AnalytiCon Discovery NP: NP-002176
MedChem Express: HY-N0022
BindingDB.org: 50386896
ChEMBL19: CHEMBL504873...7 total

ref: mol2, SDF, SMILES, flexibase
-0.23,-8.09,-24.49,9,15,0, 624.592, 11
8234351
 
#46

TCM Database @ Taiwan: tcm03_000173, 32813, 27285
MedChem Express: HY-N0021
Sigma Aldrich (Building Blocks): V4015|SIGMA
BindingDB.org: 50241867
ChEMBL19: CHEMBL444478...15 total

ref: mol2, SDF, SMILES, flexibase
-0.45,-18.8,-24.27,9,15,0, 624.592, 11

Similar to: 43683264, 43683266,
85504689
 
#47

eMolecules: 206845168
TCM Database @ Taiwan: tcm03_002655
MedChem Express: HY-N0020
Sigma Aldrich (Building Blocks): 07668|SIGMA
ChEMBL19: CHEMBL510539...11 total

ref: mol2, SDF, SMILES, flexibase
-2.15,-15.03,-26.39,12,20,0, 786.733, 14
8220548
 
#48

eMolecules: 36095715
IBScreen NP: STOCK1N-49981
MedChem Express: HY-B1167
Specs Natural Products: AP-163/40806934
Vitas-M: STK801945...35 total

ref: mol2, SDF, SMILES, flexibase
2.56,-9.81,-6.77,2,4,0, 326.44, 1

Similar to: 8681876, 42888707, 4102221, 8214788, 14, ... 10 in total.
85537078
 
#49

MedChem Express: HY-B0628A, HY-B0628
ChEMBL DrugStore: CHEMBL2110725
ChEMBL19: CHEMBL2218881, CHEMBL2110725
ref: mol2, SDF, SMILES, flexibase
6.24,13.24,-13.25,2,12,0, 816.943, 10
mid: mol2, SDF, SMILES, flexibase
6.24,15.79,-51.47,3,12,1, 817.951, 10
8143614
 
#50

TCM Database @ Taiwan: tcm03_007947
MedChem Express: HY-B0542
MicroSource Pharmakon: 01500676
MicroSource US Drugs: 01500676
Prestwick Chemical: 471...36 total

ref: mol2, SDF, SMILES, flexibase
-2.18,-13.34,-21.48,8,12,0, 584.659, 4

Similar to: 8214532, 8214742, 8214743, 8214744, 8214745, ... 58 in total.
85537042
 
#51

eMolecules: 4775595
IBScreen Bioactives: Bio-0654
KeyOrganics Bioactives: MD-0230
MedChem Express: HY-B0089A, HY-B0089
Sigma Aldrich (Building Blocks): A8980|SIGMA...27 total

ref: mol2, SDF, SMILES, flexibase
-5.51,-27.11,-18.94,14,19,0, 645.608, 9
mid: mol2, SDF, SMILES, flexibase
-5.51,-25.88,-43.15,15,19,1, 646.616, 9
96006020
 
#52

MedChem Express: HY-B0015
ChEMBL DrugStore: CHEMBL428647
DrugBank-approved: DB01229
Sigma Aldrich (BB, Depleted): 86346|FLUKA
Tocris (depleted): 2336...5 total

ref: mol2, SDF, SMILES, flexibase
4.95,15.87,-20.99,4,15,0, 853.918, 14
hi: mol2, SDF, SMILES, flexibase
4.95,16.33,-60.02,3,15,-1, 852.91, 14
85537053
 
#53

IBScreen NP: STOCK1N-75069
MedChem Express: HY-B0011A, HY-B0011
BindingDB.org: 36351
ChEBI: CHEBI:59809, CHEBI:4672
ChEMBL DrugStore: CHEMBL92...31 total

ref: mol2, SDF, SMILES, flexibase
4.24,10.67,-16.88,5,15,0, 807.89, 13
hi: mol2, SDF, SMILES, flexibase
4.24,11.14,-53.12,4,15,-1, 806.882, 13
hi: mol2, SDF, SMILES, flexibase
3.87,9.98,-60.19,4,15,-1, 806.882, 13
hi: mol2, SDF, SMILES, flexibase
3.87,7.94,-70.64,4,15,-1, 806.882, 13
94303206
 
#54

MedChem Express: HY-77554
Sigma Aldrich (Building Blocks): C4991|SIGMA
Toronto Research Chemicals: C258500
ChEMBL19: CHEMBL1397662, CHEMBL305522
KEGG via PubChem: C10579...8 total

ref: mol2, SDF, SMILES, flexibase
4.68,14.8,-20.72,4,15,0, 831.912, 14
hi: mol2, SDF, SMILES, flexibase
4.68,15.24,-59.1,3,15,-1, 830.904, 14
98574850
 
#55

MedChem Express: HY-18599A
MedChem Express (Depleted): HY-18599
ref: mol2, SDF, SMILES, flexibase
1.33,6.62,-13.6,1,7,0, 395.488, 6
mid: mol2, SDF, SMILES, flexibase
1.33,7.98,-44.77,2,7,1, 396.496, 6
94303280
 
#56

MedChem Express: HY-16676
Toronto Research Chemicals: E585300
ref: mol2, SDF, SMILES, flexibase
4.24,10.96,-16.56,5,15,0, 807.89, 13
hi: mol2, SDF, SMILES, flexibase
4.24,11.43,-53.89,4,15,-1, 806.882, 13
98574927
 
#57

MedChem Express: HY-P0031
ref: mol2, SDF, SMILES, flexibase
-3.44,1.22,-130.3,13,16,1, 618.716, 13
lo: mol2, SDF, SMILES, flexibase
-3.44,-0.77,-106.72,14,16,2, 619.724, 13
98574924
 
#58

MedChem Express: HY-P0020
ref: mol2, SDF, SMILES, flexibase
0.25,6.69,-58.56,9,17,1, 688.788, 16
28536449
 
#59

MedChem Express: HY-N0915
ref: mol2, SDF, SMILES, flexibase
-4.64,-19.26,-16.86,10,15,0, 524.472, 7
98574923
 
#60

MedChem Express: HY-N0912
ref: mol2, SDF, SMILES, flexibase
-5.28,-26.02,-20.95,13,20,0, 686.613, 10
98574922
 
#61

MedChem Express: HY-N0909
ref: mol2, SDF, SMILES, flexibase
3.20,-4.65,-15.27,9,13,0, 770.998, 9
98574921
 
#62

MedChem Express: HY-N0907
ref: mol2, SDF, SMILES, flexibase
4.56,-2.07,-13.94,8,12,0, 767.01, 9
98574920
 
#63

MedChem Express: HY-N0899
ref: mol2, SDF, SMILES, flexibase
4.24,16.25,-32.43,1,19,0, 867.854, 14
98574919
 
#64

MedChem Express: HY-N0874
ref: mol2, SDF, SMILES, flexibase
2.64,-3.6,-18.69,7,14,0, 646.642, 8
98574918
 
#65

MedChem Express: HY-N0873
ref: mol2, SDF, SMILES, flexibase
2.21,-5.82,-18.39,8,15,0, 676.668, 9
6066686
 
#66

MedChem Express: HY-N0871
ref: mol2, SDF, SMILES, flexibase
5.00,11.29,-7.39,0,5,0, 428.569, 0
98574917
 
#67

MedChem Express: HY-N0871
ref: mol2, SDF, SMILES, flexibase
5.00,11.91,-7.46,0,5,0, 428.569, 0
6038008
 
#68

MedChem Express: HY-N0871
98574916
 
#69

MedChem Express: HY-N0870
98574915
 
#70

MedChem Express: HY-N0869
98574914
 
#71

MedChem Express: HY-N0861
ref: mol2, SDF, SMILES, flexibase
2.10,-5.67,-18.87,8,14,0, 632.615, 7
98230041
 
#72

MedChem Express: HY-P0033
Sigma Aldrich (Building Blocks): SML0395|SIGMA
ref: mol2, SDF, SMILES, flexibase
-5.47,-2.44,-165.7,20,26,0, 889.007, 34
4537271
 
#73

Bachem: I-1140
BioSynth: C-2140
MedChem Express: HY-P0019
Sigma Aldrich (Building Blocks): C9396|SIGMA
ChemDB: 6692752...5 total

ref: mol2, SDF, SMILES, flexibase
1.38,5.06,-61.87,9,14,1, 580.622, 15
38148052
 
#74

MedChem Express: HY-P0018
Prestwick Chemical: Prestw-405
Sigma Aldrich (Building Blocks): P4265|SIGMA, 77170|SIGMA, P5318|SIGMA
Tocris: 1674
BindingDB.org: 912...21 total

ref: mol2, SDF, SMILES, flexibase
1.82,6.89,-55.77,7,14,-1, 684.896, 22
14811803
 
#75

AnalytiCon Discovery NP (Depleted): NP-000560
MedChem Express: HY-N0917
Toronto Research Chemicals: G350035
Biocyc via PubChem: CPD-3422
Collaborative Drug Discovery: 1022799...11 total

ref: mol2, SDF, SMILES, flexibase
0.18,-0.97,-66.34,5,13,-1, 517.419, 8
17149644
 
#76

TCM Database @ Taiwan: tcm03_001668
MedChem Express: HY-N0901A
ChEMBL19: CHEMBL1909423
PubChem: 10091424, 27545806, 5316104
ref: mol2, SDF, SMILES, flexibase
2.83,9.36,-40.19,2,6,1, 385.484, 5

Similar to: 33832491, 33832492, 33848064, 33848241, 33848258, ... 8 in total.
33830337
 
#77

TCM Database @ Taiwan: tcm03_001667
AK Scientific: X1112
BioSynth: Q-100772
Mcule: MCULE-6364622479
MedChem Express: HY-N0901...16 total

ref: mol2, SDF, SMILES, flexibase
2.83,9.16,-40.94,2,6,1, 385.484, 5
hi: mol2, SDF, SMILES, flexibase
2.83,7.3,-10.7,1,6,0, 384.476, 5

Similar to: 12412601,
14089767
 
#78

AnalytiCon Discovery NP (Depleted): NP-008611
MedChem Express: HY-N0892
BindingDB.org: 50241262
ChEMBL12: CHEMBL237111
ChEMBL19: CHEMBL237111...19 total

ref: mol2, SDF, SMILES, flexibase
6.39,14.62,-59.07,0,5,-1, 511.723, 3

Similar to: 34345233, 34345234, 34345235, 34345236, 34849758, ... 9 in total.
4044743
 
#79

eMolecules: 30082556, 43446301
Molport: MolPort-007-980-872, MolPort-002-517-360
BioSynth: Q-100355
BOC Sciences BB: 27975-19-5
ChemDiv: N062-0006...29 total

ref: mol2, SDF, SMILES, flexibase
3.50,10.2,-52.32,0,3,-1, 317.449, 1
lo: mol2, SDF, SMILES, flexibase
3.50,8.2,-8.77,1,3,0, 318.457, 1

Similar to: 4731318, 4894748, 4894749, 13371798, 13371802, ... 11 in total.
265517
 
#80

AfroDb Natural Products: EA_0059
eMolecules: 5757520
Molport: MolPort-003-665-620
TCM Database @ Taiwan: tcm03_002269, 28761
AK Scientific: V0176...28 total

ref: mol2, SDF, SMILES, flexibase
2.87,4.42,-24.23,1,3,1, 200.217, 1
mid: mol2, SDF, SMILES, flexibase
2.87,3.38,-10.47,0,3,0, 199.209, 1

Similar to: 32267137, 39017234,
3936686
 
#81

MedChem Express: HY-N0842
BindingDB.org: 50050955
ChEBI: CHEBI:65484
ChEMBL DrugStore: CHEMBL404519
ChEMBL12: CHEMBL404519...26 total

ref: mol2, SDF, SMILES, flexibase
7.90,5.83,-100.58,0,6,-2, 582.822, 7

Similar to: 25971820, 34219799, 42850974, 43589880, 43589907, ... 9 in total.
38321930
 
#82

TCM Database @ Taiwan: tcm03_007229
MedChem Express: HY-N0839
ChEBI: CHEBI:8710
ChEMBL12: CHEMBL260060
ChEMBL19: CHEMBL260060...12 total

ref: mol2, SDF, SMILES, flexibase
5.09,9.29,-54.65,2,5,-1, 485.685, 2
lo: mol2, SDF, SMILES, flexibase
5.09,7.32,-10.74,3,5,0, 486.693, 2

Similar to: 34224115, 34224116, 4097834,
3875407
 
#83

TCM Database @ Taiwan: tcm03_008822
AK Scientific: X0088
American Custom Chemicals Corp.: API0000881
MedChem Express: HY-N0837
Toronto Research Chemicals: V127500...26 total

ref: mol2, SDF, SMILES, flexibase
4.37,-3.55,-37.56,4,3,1, 410.622, 2

Similar to: 3953906, 4429987, 4429988, 4429989, 4429990, ... 17 in total.
4098876
 
#84

eMolecules: 36000909
Molport: MolPort-019-936-979
TCM Database @ Taiwan: tcm03_004594
AK Scientific: X0086
American Custom Chemicals Corp.: API0000616...30 total

ref: mol2, SDF, SMILES, flexibase
4.38,-2.72,-54.39,3,4,1, 426.621, 0

Similar to: 4411135, 4411136, 4411137, 4411139, 5735880, ... 26 in total.
85643466
 
#85

TCM Database @ Taiwan: 26345
MedChem Express: HY-N0818
ChEMBL19: CHEMBL1095348
ref: mol2, SDF, SMILES, flexibase
3.19,1.32,-57.5,7,14,-1, 793.968, 7
97758819
 
#86

MedChem Express: HY-N0931
Selleck Chemicals: S7595
Individual Suppliers: UNNAMED00000930
SureChEMBL: SCHEMBL15549811
ref: mol2, SDF, SMILES, flexibase
2.00,4.53,-12.72,2,5,0, 278.352, 9
13377889
 
#87

TCM Database @ Taiwan: tcm03_003825, 25730
AnalytiCon Discovery NP (Depleted): NP-003852
MedChem Express: HY-N0929
ChEMBL12: CHEMBL479650
ChEMBL19: CHEMBL479650...15 total

ref: mol2, SDF, SMILES, flexibase
2.43,4.59,-15.59,3,6,0, 374.433, 10

Similar to: 13130926,
13377888
 
#88

TCM Database @ Taiwan: 25751
AnalytiCon Discovery NP (Depleted): NP-003852
MedChem Express: HY-N0929
ChEMBL12: CHEMBL479650
ChEMBL19: CHEMBL479650...14 total

ref: mol2, SDF, SMILES, flexibase
2.43,4.59,-15.59,3,6,0, 374.433, 10

Similar to: 13130926,
30725153
 
#89

TCM Database @ Taiwan: tcm03_004382, 31477
AK Scientific: 6611AB
American Custom Chemicals Corp.: NEW0108415
Anward: ANW-64713
Ark Pharm Building Blocks: AK103526...25 total

ref: mol2, SDF, SMILES, flexibase
2.44,4.75,-13.2,1,5,0, 341.407, 3

Similar to: 14559049, 607758, 640300, 1092266, 1092268, ... 10 in total.
338120
 
#90

eMolecules: 35780372
TCM Database @ Taiwan: tcm03_001568
IBScreen NP: STOCK1N-48595
Mcule: MCULE-7850232185, MCULE-1960820824
MedChem Express: HY-N0926...35 total

ref: mol2, SDF, SMILES, flexibase
-0.35,0.57,-32.86,1,5,1, 338.383, 3

Similar to: 3652322, 38804044,
19701798
 
#91

eMolecules: 872398
Molport: MolPort-001-728-057
TCM Database @ Taiwan: tcm03_008284, 31464, tcm03_001129
AKOS: AKOS000277103
BioBlocks: A2306/0097222...65 total

ref: mol2, SDF, SMILES, flexibase
2.99,6.38,-9.18,0,5,0, 339.391, 2

Similar to: 34329417, 34329418,
19701796
 
#92

eMolecules: 872398
Molport: MolPort-001-728-057
TCM Database @ Taiwan: 31473
AK Scientific: W1172
AKOS: AKOS000277103...67 total

ref: mol2, SDF, SMILES, flexibase
2.99,6.45,-9.22,0,5,0, 339.391, 2

Similar to: 34329417, 34329418, 33517, 33518, ... 4 in total.
20470300
 
#93

TCM Database @ Taiwan: tcm03_008289, tcm03_007953
AK Scientific: 5963AB
Ark Pharm Building Blocks: AK115154
BePharm Building Blocks: B42945
Chembo Pharma: KB-247351...26 total

ref: mol2, SDF, SMILES, flexibase
3.04,6.05,-9.01,0,5,0, 323.348, 0

Similar to: 30725564, 32189583, 32189584, 32189838, 32189846, ... 10 in total.
20470298
 
#94

TCM Database @ Taiwan: 31475
AK Scientific: 5963AB
Ark Pharm Building Blocks: AK115154
BePharm Building Blocks: B42945
Chembo Pharma: KB-247351...23 total

ref: mol2, SDF, SMILES, flexibase
3.04,6.05,-8.96,0,5,0, 323.348, 0

Similar to: 30725564, 32189583, 32189584, 32189838, 32189846, ... 10 in total.
25692299
 
#95

TCM Database @ Taiwan: tcm03_001654
AK Scientific: V0362
BioSynth: C-7350
FineTech: FT-0624067
MedChem Express: HY-N0923...31 total

ref: mol2, SDF, SMILES, flexibase
3.08,7.29,-9.96,0,5,0, 369.461, 4

Similar to: 39385535, 39385536, 1319222, 5765909, 4787222, ... 5 in total.
1608667
 
#96

eMolecules: 44843288
Molport: MolPort-019-937-242
TCM Database @ Taiwan: 28384, tcm03_005906
Aldrich CPR: PH006125|ALDRICH
American Custom Chemicals Corp.: API0003348...30 total

ref: mol2, SDF, SMILES, flexibase
2.05,6.35,-13.95,0,5,0, 274.272, 3

Similar to: 5918199, 5918201, 33844802, 33844804, 33846353, ... 7 in total.
899614
 
#97

AK Scientific: X1184
Aldrich CPR: PH006125|ALDRICH
BioSynth: Q-100555
BOC Sciences BB: 20697-20-5
FineTech: FT-0627570...20 total

ref: mol2, SDF, SMILES, flexibase
2.05,6.39,-15.75,0,5,0, 274.272, 3

Similar to: 5918199, 5918201, 33844802, 33844804, 33846353, ... 7 in total.
1608669
 
#98

eMolecules: 30512881
Molport: MolPort-001-742-481
TCM Database @ Taiwan: tcm03_002349
AK Scientific: X1123
AnalytiCon Discovery NP: NP-009887...32 total

ref: mol2, SDF, SMILES, flexibase
2.02,6.63,-13.61,0,5,0, 276.288, 4
1608665
 
#99

eMolecules: 25721889
Molport: MolPort-001-742-482
AK Scientific: X1124
Aldrich CPR: PH009015|ALDRICH
American Custom Chemicals Corp.: PXT0000214...31 total

ref: mol2, SDF, SMILES, flexibase
2.13,7.97,-11.03,0,3,0, 232.279, 4

Similar to: 1703461, 34591544, 34591546, 34622611, ... 4 in total.
899671
 
#100

TCM Database @ Taiwan: tcm03_009058, 28408
American Custom Chemicals Corp.: API0004632
Ark Pharm Building Blocks: AK105373
Element Store BB: b2star-500-62-9
Indofine: 024989...28 total

ref: mol2, SDF, SMILES, flexibase
3.37,7.33,-11.84,0,4,0, 258.273, 4

Similar to: 17040628, 33840373, 33847174, 33847663, 33847669, ... 11 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 = 852 ) limit 0,100

Smiles were