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13462972
 
#1

Toronto Research Chemicals: N529945
PubChem: 12598926
SureChEMBL: SCHEMBL10892562
ref: mol2, SDF, SMILES, flexibase
2.16,4.83,-7.02,0,3,0, 162.192, 1
40454281
 
#2

Toronto Research Chemicals: N529937, N529935
ChEMBL12: CHEMBL349137
ChEMBL19: CHEMBL349137
ChemDB: 6109901
Leadscope via PubChem: LS-7572...7 total

ref: mol2, SDF, SMILES, flexibase
5.62,8.93,-4.77,0,3,0, 228.38, 12

Similar to: 43427276, 38812286,
4352943
 
#3

Scientific Exchange (make on demand): POD_45/0672
Aldrich CPR: PH000088|ALDRICH
Anward: ANW-33804
Ark Pharm Building Blocks: AK136017
Chembo Pharma: KB-58701...22 total

ref: mol2, SDF, SMILES, flexibase
1.84,3.68,-5.35,0,3,0, 136.154, 2
22065288
 
#4

Toronto Research Chemicals: N529252, N529250
ChemDB: 6047240
PubChem: 5057708
ref: mol2, SDF, SMILES, flexibase
-0.03,1.92,-7.13,0,5,0, 146.146, 5

Similar to: 5821168,
22065285
 
#5

Toronto Research Chemicals: N529052, N529050
ChemDB: 6047238
PubChem: 5057707
ref: mol2, SDF, SMILES, flexibase
0.24,2.72,-11.14,0,5,0, 160.173, 6

Similar to: 5821172,
5700803
 
#6

Toronto Research Chemicals: N527627, N527625
ChEMBL12: CHEMBL165231
ChEMBL19: CHEMBL165231
ChemDB: 6047234
KEGG via PubChem: C19482...9 total

ref: mol2, SDF, SMILES, flexibase
0.59,1.15,-8.49,0,5,0, 170.168, 3

Similar to: 5190284,
4804054
 
#7

Element Store BB: b2star-759-73-9
Enamine Building Blocks: EN300-206286
FineTech: FT-0607735
Molport BB: MolPort-003-849-574
Sigma Aldrich (Building Blocks): N3385|SIGMA...19 total

ref: mol2, SDF, SMILES, flexibase
-0.21,0.12,-10.85,2,5,0, 117.108, 2
5649577
 
#8

Chembo Pharma: KB-58696
Tetrahedron Building Blocks: TS03588
Toronto Research Chemicals: N525950, N525952
Tractus: TRA-0178170
ChEMBL12: CHEMBL164852...16 total

ref: mol2, SDF, SMILES, flexibase
0.52,0.93,-5.21,0,3,0, 88.11, 2

Similar to: 34617245,
5734036
 
#9

Chembo Pharma: KB-58698
Molport BB: MolPort-001-783-334
Tetrahedron Building Blocks: TS09879
Toronto Research Chemicals: N525875
Tractus: TRA0157441...9 total

ref: mol2, SDF, SMILES, flexibase
2.21,1.54,-5.18,0,3,0, 150.181, 3

Similar to: 39343436,
4352938
 
#10

NCI Plated 2007: 135
Sigma Aldrich (Building Blocks): N1508|SIGMA
Tetrahedron Building Blocks: TS05572
Toronto Research Chemicals: N525810
Tractus: TRA0159260...13 total

ref: mol2, SDF, SMILES, flexibase
1.96,3.59,-4.85,0,3,0, 130.191, 5

Similar to: 5759056, 5821154, 5821165, 5821199, ... 4 in total.
65748221
 
#11

Toronto Research Chemicals: N525802, N525800
ref: mol2, SDF, SMILES, flexibase
6.12,10.69,-4.41,0,3,0, 298.515, 11
65748219
 
#12

Toronto Research Chemicals: N525802, N525800
ref: mol2, SDF, SMILES, flexibase
6.12,10.53,-4.08,0,3,0, 298.515, 11
65748217
 
#13

Toronto Research Chemicals: N525802, N525800
ref: mol2, SDF, SMILES, flexibase
6.12,10.61,-4.28,0,3,0, 298.515, 11
72400167
 
#14

Toronto Research Chemicals: N525750
PubChem: 53412427
ref: mol2, SDF, SMILES, flexibase
8.07,12.93,-4.32,0,3,0, 298.515, 17
44699759
 
#15

Toronto Research Chemicals: N525702, N525700
Tractus: TRA0076753
PubChem: 22117740
SureChEMBL: SCHEMBL8102869
ref: mol2, SDF, SMILES, flexibase
7.02,12.39,-4.36,0,3,0, 298.515, 15
lo: mol2, SDF, SMILES, flexibase
7.02,13,-12.5,1,3,0, 299.523, 15
4658628
 
#16

Chembo Pharma: KB-58692
Element Store BB: b2star-62-75-9
Princeton BioMolecular Research: OSSL_789929
Sigma Aldrich (Building Blocks): 48552|SUPELCO, N7756|SIGMA, 591068|ALDRICH
Tetrahedron Building Blocks: TS03395...33 total

ref: mol2, SDF, SMILES, flexibase
0.14,0.22,-5.64,0,3,0, 74.083, 1
4352937
 
#17

AK Scientific: 7002AC
Ark Pharm Building Blocks: AK115829
BePharm Building Blocks: B145239
Chembo Pharma: KB-258413
Molport BB: MolPort-006-112-762...17 total

ref: mol2, SDF, SMILES, flexibase
2.39,1.85,-4.43,0,3,0, 158.245, 5
4352993
 
#18

NCI Plated 2007: 336
Princeton BioMolecular Research: OSSL_791104
Tetrahedron Building Blocks: TS36524
TimTec: ST45375093
Toronto Research Chemicals: N525600...14 total

ref: mol2, SDF, SMILES, flexibase
1.49,3.36,-4.29,0,3,0, 130.191, 3

Similar to: 5649566, 5760225,
4684294
 
#19

Aldrich CPR: PH006791|ALDRICH
Tetrahedron Building Blocks: TS21760
Toronto Research Chemicals: N525575
ChemDB: 6047231
Leadscope via PubChem: LS-61975...7 total

ref: mol2, SDF, SMILES, flexibase
5.04,8.25,-4.36,0,3,0, 214.353, 11

Similar to: 5820664, 38812286,
16889804
 
#20

Aldrich CPR: S444510|ALDRICH
Element Store BB: b2star-947-92-2
NCI Plated 2007: 337
Tetrahedron Building Blocks: TS20992
TimTec: ST50546627...15 total

ref: mol2, SDF, SMILES, flexibase
3.95,7.12,-3.55,0,3,0, 210.321, 3

Similar to: 34368211,
4410590
 
#21

Anward: ANW-39824
Chembo Pharma: KB-79118
Element Store BB: b2star-924-16-3
NCI Plated 2007: 6830
Sigma Aldrich (Building Blocks): N5132|SIGMA...22 total

ref: mol2, SDF, SMILES, flexibase
3.02,1.49,-4.42,0,3,0, 158.245, 7

Similar to: 5759056, 5821154, 5821199,
4352936
 
#22

Anward: ANW-34087
Element Store BB: b2star-621-64-7
Princeton BioMolecular Research: OSSL_790078
Sigma Aldrich (Building Blocks): 48554|SUPELCO
TCI: N0444...18 total

ref: mol2, SDF, SMILES, flexibase
1.90,1.25,-4.44,0,3,0, 130.191, 5
3875370
 
#23

eMolecules: 508515
Molport: MolPort-003-933-012
Anward: ANW-32254
Element Store BB: b2star-55-18-5
Innovapharm: STT-00391145...35 total

ref: mol2, SDF, SMILES, flexibase
0.89,2.05,-5.07,0,3,0, 102.137, 3

Similar to: 34617245,
4352994
 
#24

Aldrich CPR: PH002047|ALDRICH
Molport BB: MolPort-001-796-734
NCI Plated 2007: 338
TimTec: ST50550591
Toronto Research Chemicals: N525452...13 total

ref: mol2, SDF, SMILES, flexibase
2.94,1.4,-6.37,0,3,0, 226.279, 5
65748216
 
#25

Toronto Research Chemicals: N525370
ref: mol2, SDF, SMILES, flexibase
3.93,9.74,-7.06,0,4,0, 339.826, 1
lo: mol2, SDF, SMILES, flexibase
3.93,10.12,-40.95,1,4,1, 340.834, 1

Similar to: 60258665,
5196582
 
#26

Aldrich CPR: CDS009368|ALDRICH
Sigma Aldrich (Building Blocks): CDS009368|ALDRICH
Tetrahedron Building Blocks: TS41865
Toronto Research Chemicals: N525250
ChEMBL12: CHEMBL164394...12 total

ref: mol2, SDF, SMILES, flexibase
-0.77,2.27,-14.28,0,5,0, 158.157, 5
4820539
 
#27

Apexmol Building Blocks: AM806750
Chembo Pharma: KB-49948
Sigma Aldrich (Building Blocks): N1768|SIGMA
Tetrahedron Building Blocks: TS11549
Toronto Research Chemicals: N525225...12 total

ref: mol2, SDF, SMILES, flexibase
-0.40,-3.74,-9.03,2,5,0, 162.189, 5

Similar to: 5833326, 4820537, 4820536,
4820537
 
#28

Apexmol Building Blocks: AM806750
Chembo Pharma: KB-49948
Sigma Aldrich (Building Blocks): N1768|SIGMA
Tetrahedron Building Blocks: TS11549
Toronto Research Chemicals: N525225...12 total

ref: mol2, SDF, SMILES, flexibase
-0.40,-3.82,-9.23,2,5,0, 162.189, 5

Similar to: 4820539, 5833326, 4820536,
4820536
 
#29

Apexmol Building Blocks: AM806750
Chembo Pharma: KB-49948
Sigma Aldrich (Building Blocks): N1768|SIGMA
Tetrahedron Building Blocks: TS11549
Toronto Research Chemicals: N525225...12 total

ref: mol2, SDF, SMILES, flexibase
-0.40,-2.83,-9.11,2,5,0, 162.189, 5

Similar to: 4820537, 4820539, 5833326,
5260521
 
#30

Anward: ANW-16303
BioSynth: W-109638
BOC Sciences BB: 1116-54-7
Bosche Scientific: N14437
Fluorochem: 129000...31 total

ref: mol2, SDF, SMILES, flexibase
-1.12,-3.81,-12.41,2,5,0, 134.135, 5
33986567
 
#31

Element Store BB: b2star-54786-86-6
Toronto Research Chemicals: N524902, N524900
Alfa Chemistry (Depleted): ACM54786866
PubChem: 6453079
ref: mol2, SDF, SMILES, flexibase
1.65,3.05,-4.48,0,3,0, 140.186, 1
lo: mol2, SDF, SMILES, flexibase
1.65,3.95,-11.16,1,3,0, 141.194, 1

Similar to: 4352940, 4352941, 16890766, 19169969, 19169972, ... 9 in total.
33986566
 
#32

Element Store BB: b2star-54786-86-6
Toronto Research Chemicals: N524902, N524900
Alfa Chemistry (Depleted): ACM54786866
PubChem: 6453079
ref: mol2, SDF, SMILES, flexibase
1.65,3.06,-4.43,0,3,0, 140.186, 1
lo: mol2, SDF, SMILES, flexibase
1.65,3.94,-11.26,1,3,0, 141.194, 1

Similar to: 4352940, 4352941, 16890766, 19169969, 19169972, ... 9 in total.
33986565
 
#33

Element Store BB: b2star-54786-86-6
Toronto Research Chemicals: N524902, N524900
Alfa Chemistry (Depleted): ACM54786866
PubChem: 6453079
ref: mol2, SDF, SMILES, flexibase
1.65,3.04,-4.68,0,3,0, 140.186, 1
lo: mol2, SDF, SMILES, flexibase
1.65,3.87,-10.93,1,3,0, 141.194, 1

Similar to: 4352940, 4352941, 16890766, 19169969, 19169972, ... 9 in total.
5851353
 
#34

ChemMol: 51503120
Synchem UG and Co KG: un210
Toronto Research Chemicals: N524800
ChemDB: 7613626
Leadscope via PubChem: LS-155232...6 total

ref: mol2, SDF, SMILES, flexibase
2.17,8.18,-4.84,1,7,0, 244.686, 5
22065257
 
#35

Element Store BB: b2star-71267-22-6, b2star-887407-16-1
Toronto Research Chemicals: N524740, N524750, N524752
Tractus: TRA0093570
ChemDB: 6047228
PubChem: 11745452...12 total

ref: mol2, SDF, SMILES, flexibase
1.14,3.89,-9.11,0,4,0, 189.218, 2

Similar to: 5420989,
5420989
 
#36

Element Store BB: b2star-887407-16-1, b2star-71267-22-6
FineTech: FT-0605183
Toronto Research Chemicals: N524745, N524752, N524750
Tractus: TRA0093570
ChemDB: 6047228...15 total

ref: mol2, SDF, SMILES, flexibase
1.14,3.87,-8.92,0,4,0, 189.218, 2
lo: mol2, SDF, SMILES, flexibase
1.14,4.15,-34.11,1,4,1, 190.226, 2

Similar to: 22065257,
44021745
 
#37

Toronto Research Chemicals: N524260
ref: mol2, SDF, SMILES, flexibase
-4.78,-4.14,-33.47,4,9,1, 354.383, 4
77311866
 
#38

Toronto Research Chemicals: N524260
ref: mol2, SDF, SMILES, flexibase
-4.78,-4.12,-32.3,4,9,1, 354.383, 4
44021739
 
#39

Toronto Research Chemicals: N524260
ref: mol2, SDF, SMILES, flexibase
-4.78,-4.14,-33.67,4,9,1, 354.383, 4
77311864
 
#40

Toronto Research Chemicals: N524260
ref: mol2, SDF, SMILES, flexibase
-4.78,-4.13,-31.84,4,9,1, 354.383, 4
3999316
 
#41

ChemMol: 51501823
eMolecules: 978575
Molport: MolPort-001-785-215
Chembo Pharma: KB-03490
IBScreen NP: STOCK1N-16275...28 total

ref: mol2, SDF, SMILES, flexibase
1.40,4,-9.48,0,4,0, 191.234, 2
lo: mol2, SDF, SMILES, flexibase
1.40,4.29,-33.67,1,4,1, 192.242, 2

Similar to: 3999315,
3999315
 
#42

ChemMol: 51501823
eMolecules: 978575
Molport: MolPort-001-785-215
Chembo Pharma: KB-03490
IBScreen NP: STOCK1N-16275...27 total

ref: mol2, SDF, SMILES, flexibase
1.40,3.99,-9.47,0,4,0, 191.234, 2
lo: mol2, SDF, SMILES, flexibase
1.40,4.27,-33.67,1,4,1, 192.242, 2

Similar to: 3999316,
22065243
 
#43

Toronto Research Chemicals: N523400
Tractus: TRA0007332
PubChem: 29985826
ref: mol2, SDF, SMILES, flexibase
3.43,7.45,-6.81,0,5,0, 255.277, 3
77311862
 
#44

Toronto Research Chemicals: N522540
PubChem: 9893746
ref: mol2, SDF, SMILES, flexibase
-0.26,7.84,-23.27,2,15,0, 549.555, 15
4422978
 
#45

Toronto Research Chemicals: N522540
Prous via PubChem: 269234
PubChem: 9893746, 6918441
ref: mol2, SDF, SMILES, flexibase
-0.26,1.69,-30.4,2,15,0, 549.555, 15
65748182
 
#46

Toronto Research Chemicals: N503667
ref: mol2, SDF, SMILES, flexibase
-2.04,-9.85,-15.36,7,11,0, 418.395, 6
65748179
 
#47

Toronto Research Chemicals: N503667
ref: mol2, SDF, SMILES, flexibase
-2.04,-10.09,-17.23,7,11,0, 418.395, 6
65748178
 
#48

Toronto Research Chemicals: N503667
ref: mol2, SDF, SMILES, flexibase
-2.04,-9.48,-16.38,7,11,0, 418.395, 6
65748176
 
#49

Toronto Research Chemicals: N503667
ref: mol2, SDF, SMILES, flexibase
-2.04,-8.49,-15.84,7,11,0, 418.395, 6
899046
 
#50

BioSynth: W-106043
Bosche Scientific: M15187
FineTech: FT-0622929
Molport BB: MolPort-000-004-736
NCI Plated 2007: 407276...20 total

ref: mol2, SDF, SMILES, flexibase
1.52,5.57,-6.73,0,2,0, 158.204, 1

Similar to: 34556440, 38292670,
2539499
 
#51

ChemMol: 44033300, 83601427, 44013190, 30117142
eMolecules: 972773
Molport: MolPort-001-781-839, MolPort-003-927-874
Acros Organics: 33841
Aldrich CPR: TMT00021|ALDRICH...69 total

ref: mol2, SDF, SMILES, flexibase
1.15,2.98,-4.77,0,2,0, 141.557, 1
3894806
 
#52

eMolecules: 509830
Molport: MolPort-002-133-064
Scientific Exchange (make on demand): POD_15/0877
AK Scientific: 9181AA
AKOS: AKOS001025636...55 total

ref: mol2, SDF, SMILES, flexibase
1.59,4.74,-9,1,3,0, 198.225, 2

Similar to: 33755271, 34627723,
28825215
 
#53

Toronto Research Chemicals: N429407, N429405
ChEMBL12: CHEMBL236000
ChEMBL19: CHEMBL236000
PubChem: 16678197, 24749254
ref: mol2, SDF, SMILES, flexibase
-4.63,-2.61,-36.33,3,7,1, 270.261, 4

Similar to: 31520395, 33913811, 4095994, 6505635, 6505636, ... 7 in total.
436367
 
#54

eMolecules: 1989666
Sigma Aldrich (Building Blocks): 593303|ALDRICH
Toronto Research Chemicals: N429257, N429255
Vitas-M: STK524762
ChemDB: 4180124...9 total

ref: mol2, SDF, SMILES, flexibase
-0.42,5.58,-19.05,0,6,0, 220.184, 3
5159450
 
#55

Toronto Research Chemicals: N425750
Biocyc via PubChem: CPD-3186
Bovine Metabolome: BMDB01010
Food Database: FDB022368
HMDB Drug: HMDB01010...14 total

ref: mol2, SDF, SMILES, flexibase
-3.05,5.69,-35.01,0,2,1, 161.228, 1
lo: mol2, SDF, SMILES, flexibase
-3.05,5.98,-87.61,1,2,2, 162.236, 1

Similar to: 5419315, 31502610,
77311653
 
#56

Toronto Research Chemicals: N424570
ref: mol2, SDF, SMILES, flexibase
-3.11,11.77,-36.7,0,11,1, 493.533, 11
lo: mol2, SDF, SMILES, flexibase
-3.11,13.71,-105.77,1,11,2, 494.541, 11
77311650
 
#57

Toronto Research Chemicals: N424570
ref: mol2, SDF, SMILES, flexibase
-3.11,10.54,-37.72,0,11,1, 493.533, 11
lo: mol2, SDF, SMILES, flexibase
-3.11,13,-105.92,1,11,2, 494.541, 11
77311648
 
#58

Toronto Research Chemicals: N424565
ref: mol2, SDF, SMILES, flexibase
-4.91,-4.44,-30.57,4,7,1, 325.385, 3
lo: mol2, SDF, SMILES, flexibase
-4.91,-1.97,-95.47,5,7,2, 326.393, 3
77311647
 
#59

Toronto Research Chemicals: N424565
ref: mol2, SDF, SMILES, flexibase
-4.91,-3.23,-29.06,4,7,1, 325.385, 3
lo: mol2, SDF, SMILES, flexibase
-4.91,-1.3,-96.16,5,7,2, 326.393, 3
4096036
 
#60

Apexmol Building Blocks: AM84366
BePharm Building Blocks: B221060
Toronto Research Chemicals: N407770, N407772
Ark Pharm BB (Depleted): AK111227
Biocyc via PubChem: CPD-7230...36 total

ref: mol2, SDF, SMILES, flexibase
-5.06,-6.37,-38.59,5,7,1, 255.25, 3
ref: mol2, SDF, SMILES, flexibase
-4.99,-8.51,-32.58,5,7,1, 255.25, 3

Similar to: 5923534, 5923538, 6490941, 6490947, 14613564, ... 14 in total.
5878
 
#61

ChemMol: 44010116
eMolecules: 490874
Molport: MolPort-001-783-876
Scientific Exchange (make on demand): H-045701
TCM Database @ Taiwan: tcm03_006268...360 total

ref: mol2, SDF, SMILES, flexibase
-0.48,-0.49,-8.63,2,3,0, 122.127, 1
13208892
 
#62

ChemMol: 97803717
Toronto Research Chemicals: N401200
BindingDB.org: 109782
ChemDB: 6047134
IBM Patent Data: 135842332...8 total

ref: mol2, SDF, SMILES, flexibase
2.19,6.25,-9.11,0,3,0, 233.274, 2
lo: mol2, SDF, SMILES, flexibase
2.19,6.78,-93.77,2,3,2, 235.29, 2
lo: mol2, SDF, SMILES, flexibase
2.19,6.49,-39.57,1,3,1, 234.282, 2
lo: mol2, SDF, SMILES, flexibase
2.19,6.54,-41.91,1,3,1, 234.282, 2

Similar to: 39252473,
4778
 
#63

Amidohydrolase AH-EFI: Nevirapine
ChemMol: 44003156, 30103312
eMolecules: 766252
Acorn PharmaTech: ACN-S001494
AK Scientific: H954...132 total

ref: mol2, SDF, SMILES, flexibase
1.39,6.59,-11.74,1,5,0, 266.304, 1
lo: mol2, SDF, SMILES, flexibase
1.39,7.06,-37.11,2,5,1, 267.312, 1
40164467
 
#64

Toronto Research Chemicals: C263460, N390100
Bovine Metabolome: BMDB04953
ChEBI: CHEBI:74450
Collaborative Drug Discovery: 1029477
HMDB Endogenous: HMDB04953...12 total

ref: mol2, SDF, SMILES, flexibase
10.24,23.66,-7.17,3,4,0, 648.114, 37

Similar to: 42875464, 43300238, 43300347, 44387293, 44405906, ... 9 in total.
1792
 
#65

ChemMol: 30111751
eMolecules: 31796384
Molport: MolPort-003-666-242
ACT Chemical BB: ACT05638, ACT05636
AK Scientific: Q562...160 total

ref: mol2, SDF, SMILES, flexibase
-2.34,7.92,-35.58,0,4,1, 223.296, 3

Similar to: 1997624, 35899550,
28541008
 
#66

Toronto Research Chemicals: N390000
ChemDB: 7548583
Food Database: FDB003861
PubChem: 10446
SureChEMBL: SCHEMBL5949551...5 total

ref: mol2, SDF, SMILES, flexibase
7.55,14.38,-0.28,0,0,0, 278.524, 13
28541004
 
#67

Toronto Research Chemicals: N390000
ChemDB: 7548583
Food Database: FDB003861
PubChem: 10446
SureChEMBL: SCHEMBL5949551...5 total

ref: mol2, SDF, SMILES, flexibase
7.55,14.36,-0.27,0,0,0, 278.524, 13
28541000
 
#68

Toronto Research Chemicals: N390000
ChemDB: 7548583
Food Database: FDB003861
PubChem: 10446
SureChEMBL: SCHEMBL5949551...5 total

ref: mol2, SDF, SMILES, flexibase
7.55,14.37,-0.28,0,0,0, 278.524, 13
28540996
 
#69

Toronto Research Chemicals: N390000
ChemDB: 7548583
Food Database: FDB003861
PubChem: 10446
SureChEMBL: SCHEMBL5949551...5 total

ref: mol2, SDF, SMILES, flexibase
7.55,14.37,-0.3,0,0,0, 278.524, 13
22064466
 
#70

Toronto Research Chemicals: N389995
PubChem: 21709864
SureChEMBL: SCHEMBL5717995
ref: mol2, SDF, SMILES, flexibase
1.92,2.79,-13.05,0,2,0, 182.31, 3
4175639
 
#71

Aldrich CPR: CDS000252|ALDRICH
IBScreen Bioactives: Bio-0910
Sigma Aldrich (Building Blocks): W381101|ALDRICH, CDS000252|ALDRICH, N8757|SIGMA
Toronto Research Chemicals: N389952, N389950
ChEMBL19: CHEMBL1159645...17 total

ref: mol2, SDF, SMILES, flexibase
-0.01,-18.71,-23.9,9,15,0, 612.581, 10

Similar to: 4252643, 4252654, 4252672, 4252683, 31489898, ... 7 in total.
77311619
 
#72

Toronto Research Chemicals: N389942, N389940
ref: mol2, SDF, SMILES, flexibase
-0.20,-8.64,-24.06,8,15,0, 608.549, 7
hi: mol2, SDF, SMILES, flexibase
-0.20,-7.66,-74.39,7,15,-1, 607.541, 7
635071
 
#73

Molport: MolPort-001-804-864
Aldrich CPR: R647942|ALDRICH
Specs: AP-186/15507010
TimTec: ST51246550
Toronto Research Chemicals: N389802...11 total

ref: mol2, SDF, SMILES, flexibase
5.17,11.62,-21.26,1,5,0, 398.286, 7

Similar to: 19632610, 19802035, 22057516, 22057521, 31490672, ... 19 in total.
3823492
 
#74

ChemMol: 2100059, 30109745, 44010599
Molport: MolPort-023-220-514
AK Scientific: R077
AKOS: AKOS015920191, AKOS015852325
American Custom Chemicals Corp.: API0003528...70 total

ref: mol2, SDF, SMILES, flexibase
-1.28,-12.61,-15.97,5,10,0, 297.271, 3

Similar to: 5760951, 5821566, 5863040, 22063177, 34646761, ... 6 in total.
65748061
 
#75

Toronto Research Chemicals: N388500
ref: mol2, SDF, SMILES, flexibase
-1.27,-2.53,-13.74,3,8,0, 252.23, 2
13548142
 
#76

Toronto Research Chemicals: N388500
PubChem: 12313156
SureChEMBL: SCHEMBL10666450
ref: mol2, SDF, SMILES, flexibase
-1.27,-4.1,-13.56,3,8,0, 252.23, 2
22064449
 
#77

Toronto Research Chemicals: N379805
Tractus: TRA0002317
BindingDB.org: 50115279, 84631
ChEMBL12: CHEMBL102582
ChEMBL12 10uM: CHEMBL102582...17 total

ref: mol2, SDF, SMILES, flexibase
2.64,3.08,-8.59,1,3,0, 247.338, 2

Similar to: 26824949, 26828104, 26828112, 29392107, 29392420, ... 12 in total.
22064446
 
#78

ChemMol: 44027346
Amadis Chemical: A847235
Ryan Scientific: 048-04273
Ryan Scientific BB: 093-61567
Toronto Research Chemicals: N379802...44 total

ref: mol2, SDF, SMILES, flexibase
2.64,3.08,-8.58,1,3,0, 247.338, 2

Similar to: 22064449, 26824949, 26828104, 26828112, 29392107, ... 12 in total.
72400119
 
#79

Toronto Research Chemicals: N378980
ref: mol2, SDF, SMILES, flexibase
-0.37,-7.45,-21.03,8,14,0, 580.539, 6
hi: mol2, SDF, SMILES, flexibase
-0.37,-6.45,-68.71,7,14,-1, 579.531, 6
72400118
 
#80

Toronto Research Chemicals: N378980
ref: mol2, SDF, SMILES, flexibase
-0.37,-7.59,-20.1,8,14,0, 580.539, 6
hi: mol2, SDF, SMILES, flexibase
-0.37,-6.6,-69.19,7,14,-1, 579.531, 6
72400117
 
#81

Toronto Research Chemicals: N378980
ref: mol2, SDF, SMILES, flexibase
-0.37,-7.83,-21.45,8,14,0, 580.539, 6
hi: mol2, SDF, SMILES, flexibase
-0.37,-6.84,-71.24,7,14,-1, 579.531, 6
72400116
 
#82

Toronto Research Chemicals: N378980
ref: mol2, SDF, SMILES, flexibase
-0.37,-7.61,-21.24,8,14,0, 580.539, 6
hi: mol2, SDF, SMILES, flexibase
-0.37,-6.62,-73.24,7,14,-1, 579.531, 6
5640821
 
#83

Toronto Research Chemicals: N476300
ChEMBL19: CHEMBL1968854
ChemDB: 4942437
Leadscope via PubChem: LS-57804
PubChem: 100017...5 total

ref: mol2, SDF, SMILES, flexibase
1.94,11.32,-16.73,0,7,0, 466.53, 4
5640818
 
#84

Toronto Research Chemicals: N476300
ChEMBL19: CHEMBL1968854
ChemDB: 4942437
Leadscope via PubChem: LS-57804
PubChem: 100017...5 total

ref: mol2, SDF, SMILES, flexibase
1.94,10.23,-17.7,0,7,0, 466.53, 4
5640817
 
#85

Toronto Research Chemicals: N476300
ChEMBL19: CHEMBL1968854
ChemDB: 4942437
Leadscope via PubChem: LS-57804
PubChem: 100017...5 total

ref: mol2, SDF, SMILES, flexibase
1.94,11.24,-16.29,0,7,0, 466.53, 4
5640816
 
#86

Toronto Research Chemicals: N476300
ChEMBL19: CHEMBL1968854
ChemDB: 4942437
Leadscope via PubChem: LS-57804
PubChem: 100017...5 total

ref: mol2, SDF, SMILES, flexibase
1.94,10.35,-16.57,0,7,0, 466.53, 4
59064499
 
#87

Toronto Research Chemicals: N476280
PubChem: 23955813, 25200299, 44631229
ref: mol2, SDF, SMILES, flexibase
3.55,11.37,-19.6,0,9,0, 540.609, 8

Similar to: 8382508,
77311551
 
#88

Toronto Research Chemicals: N476210
PubChem: 14194023
ref: mol2, SDF, SMILES, flexibase
3.51,11.76,-13.65,0,8,0, 510.583, 7
6716957
 
#89

BioSynth: Q-101348
Cayman Chemical: 10010422
KeyOrganics Bioactives: CF-0252
Toronto Research Chemicals: N465300, N465302
BindingDB.org: 50237710...93 total

ref: mol2, SDF, SMILES, flexibase
4.99,2.61,-18.18,2,8,0, 529.526, 7

Similar to: 34964890,
5162311
 
#90

ChemMol: 30113347, 44010598
Molport: MolPort-003-987-236
AK Scientific: X5012
AKOS: AKOS005146108
APIChem: AC-6949...48 total

ref: mol2, SDF, SMILES, flexibase
1.69,3.42,-12.55,4,4,0, 254.289, 4
1785
 
#91

AfroDb Natural Products: NA_0017
ChemMol: 30107878, 96700283, 44023003
eMolecules: 26400103, 529508
Molport: MolPort-000-861-091, MolPort-002-507-277
TCM Database @ Taiwan: 42951...117 total

ref: mol2, SDF, SMILES, flexibase
2.12,0.86,-10.73,3,5,0, 272.256, 1
hi: mol2, SDF, SMILES, flexibase
2.12,1.85,-51.81,2,5,-1, 271.248, 1

Similar to: 4935, 156701, 338283, 338284, 895707, ... 11 in total.
156701
 
#92

ChemMol: 44023003, 30107878, 96700283
eMolecules: 529508
Molport: MolPort-000-861-091, MolPort-001-796-145
TCM Database @ Taiwan: 28861, tcm03_006154
UEFS Natural Products: uefs-442...168 total

ref: mol2, SDF, SMILES, flexibase
2.12,0.88,-10.44,3,5,0, 272.256, 1
hi: mol2, SDF, SMILES, flexibase
2.12,1.87,-51.65,2,5,-1, 271.248, 1

Similar to: 519174, 2146973, 31706969, 31706975, 32266028, ... 9 in total.
4213943
 
#93

Toronto Research Chemicals: N378802, N378800
Bitter DB: 591
BOC Sciences BB (Depleted): 125-55-3
ChEMBL12: CHEMBL92963
ChEMBL19: CHEMBL92963...19 total

ref: mol2, SDF, SMILES, flexibase
1.95,-0.74,-5.22,1,5,0, 303.156, 3

Similar to: 32221843, 32221844, 32221845, 32221846, 32256939, ... 6 in total.
2027185
 
#94

Toronto Research Chemicals: N378800, N378802
Bitter DB: 591
BOC Sciences BB (Depleted): 125-55-3
ChEMBL12: CHEMBL92963
ChEMBL19: CHEMBL92963...20 total

ref: mol2, SDF, SMILES, flexibase
1.95,3.07,-5.92,1,5,0, 303.156, 3
mid: mol2, SDF, SMILES, flexibase
1.25,1.31,-33.46,0,5,-1, 302.148, 3

Similar to: 4213943, 32221843, 32221844, 32221845, 32221846, ... 6 in total.
967226
 
#95

ChemMol: 30106859, 44001080
Acros Organics: 17960
AK Scientific: K963
AKOS: AKOS009158187
Alfa-Aesar: H27218...69 total

ref: mol2, SDF, SMILES, flexibase
2.64,-1.12,-4.84,1,1,0, 172.227, 2

Similar to: 3635490, 6095540, 38763125,
2379583
 
#96

AK Scientific: X4572
Anward: ANW-29609
Chembo Pharma: KB-146518
Molport BB: MolPort-003-849-331
TCI: C1490...15 total

ref: mol2, SDF, SMILES, flexibase
3.88,8.68,-3.46,0,0,0, 190.673, 2
1673028
 
#97

ChemMol: 30100596, 44010227, 1202542, 98000524
Molport: MolPort-000-871-485
Scientific Exchange (make on demand): M-142713
AK Scientific: 8050AB, I974
AKOS: AKOS000119159...231 total

ref: mol2, SDF, SMILES, flexibase
2.58,4.72,-4.41,2,1,0, 143.189, 0

Similar to: 39119022,
968125
 
#98

ChemMol: 80101424
Molport: MolPort-000-928-058
AK Scientific: U022
AKOS: AKOS000119160
Aldrich CPR: S810606|ALDRICH...120 total

ref: mol2, SDF, SMILES, flexibase
2.20,4.64,-4.39,2,1,0, 143.189, 0

Similar to: 33797214, 39119022,
901405
 
#99

eMolecules: 483192
Molport: MolPort-001-768-930
TCM Database @ Taiwan: 42945
Acros Organics: 16671
AKOS: AKOS004907201...260 total

ref: mol2, SDF, SMILES, flexibase
1.67,5.04,-6.65,0,2,0, 158.156, 0
21986245
 
#100

Fluorochem: 300003
Molport BB: MolPort-027-806-679
Toronto Research Chemicals: N377550, N377537
AKOS BB (make-on-demand): AKOS015962252
ChEMBL19: CHEMBL1823699...18 total

ref: mol2, SDF, SMILES, flexibase
3.35,7.99,-9.15,0,3,0, 244.29, 4

Similar to: 32165181, 32165183, 32255811, 32266880, 32266881, ... 10 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 = 300 ) limit 0,100

Smiles were