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96875525
 
#1

W&J PharmaChem: 203783
ref: mol2, SDF, SMILES, flexibase
2.20,2.96,-8.97,1,3,0, 195.243, 2
96875524
 
#2

W&J PharmaChem: 203782
ref: mol2, SDF, SMILES, flexibase
3.69,4.76,-6.79,0,2,0, 258.14, 2
96875523
 
#3

W&J PharmaChem: 203781
SureChEMBL: SCHEMBL9306062
ref: mol2, SDF, SMILES, flexibase
3.56,4.67,-6.65,0,2,0, 213.689, 2
96875522
 
#4

W&J PharmaChem: 203780
ref: mol2, SDF, SMILES, flexibase
2.36,3.42,-9.06,2,3,0, 194.259, 2
96875521
 
#5

W&J PharmaChem: 203772
ref: mol2, SDF, SMILES, flexibase
4.36,7.58,-5.76,0,1,0, 239.771, 2
96875519
 
#6

W&J PharmaChem: 203752
SureChEMBL: SCHEMBL2749006
ref: mol2, SDF, SMILES, flexibase
3.18,3.74,-6.93,0,2,0, 199.662, 1
96875518
 
#7

W&J PharmaChem: 203744
ref: mol2, SDF, SMILES, flexibase
3.48,6.59,-7.06,0,1,0, 211.717, 1
96875517
 
#8

W&J PharmaChem: 203727
ref: mol2, SDF, SMILES, flexibase
2.91,5.54,-5.92,0,1,0, 219.643, 1
96875516
 
#9

W&J PharmaChem: 203701
ref: mol2, SDF, SMILES, flexibase
2.60,4.07,-5.55,0,1,0, 171.171, 0
96875467
 
#10

W&J PharmaChem: 202302
ref: mol2, SDF, SMILES, flexibase
4.26,9.84,-6.72,0,3,0, 269.344, 6
96875466
 
#11

W&J PharmaChem: 202148
ref: mol2, SDF, SMILES, flexibase
8.15,14.94,-7.45,1,4,0, 506.775, 3
mid: mol2, SDF, SMILES, flexibase
8.15,14.97,-7.19,1,4,0, 506.775, 3
lo: mol2, SDF, SMILES, flexibase
8.15,15.11,-35.88,2,4,1, 507.783, 3
96875465
 
#12

W&J PharmaChem: 202148
ref: mol2, SDF, SMILES, flexibase
8.15,15.15,-6.32,1,4,0, 506.775, 3
mid: mol2, SDF, SMILES, flexibase
8.15,15.11,-6.96,1,4,0, 506.775, 3
lo: mol2, SDF, SMILES, flexibase
8.15,15.24,-39.28,2,4,1, 507.783, 3
96875464
 
#13

W&J PharmaChem: 202148
ref: mol2, SDF, SMILES, flexibase
8.15,14.93,-7.59,1,4,0, 506.775, 3
mid: mol2, SDF, SMILES, flexibase
8.15,14.95,-8.07,1,4,0, 506.775, 3
lo: mol2, SDF, SMILES, flexibase
8.15,15.11,-34.3,2,4,1, 507.783, 3
96875463
 
#14

W&J PharmaChem: 202148
ref: mol2, SDF, SMILES, flexibase
8.15,14.98,-8.06,1,4,0, 506.775, 3
mid: mol2, SDF, SMILES, flexibase
8.15,14.99,-8.01,1,4,0, 506.775, 3
lo: mol2, SDF, SMILES, flexibase
8.15,15.13,-32.33,2,4,1, 507.783, 3
96875462
 
#15

W&J PharmaChem: 202139
ref: mol2, SDF, SMILES, flexibase
8.24,15.89,-8.35,0,4,0, 507.759, 3
96875461
 
#16

W&J PharmaChem: 202139
ref: mol2, SDF, SMILES, flexibase
8.24,16.01,-7.39,0,4,0, 507.759, 3
96875460
 
#17

W&J PharmaChem: 202139
ref: mol2, SDF, SMILES, flexibase
8.24,15.94,-8.95,0,4,0, 507.759, 3
96875459
 
#18

W&J PharmaChem: 202139
ref: mol2, SDF, SMILES, flexibase
8.24,15.97,-8.68,0,4,0, 507.759, 3
96875458
 
#19

W&J PharmaChem: 202124
ref: mol2, SDF, SMILES, flexibase
6.75,15.97,-55.79,0,4,-1, 509.751, 3
96875457
 
#20

W&J PharmaChem: 202124
ref: mol2, SDF, SMILES, flexibase
6.75,16.1,-55.45,0,4,-1, 509.751, 3
96875456
 
#21

W&J PharmaChem: 202124
ref: mol2, SDF, SMILES, flexibase
6.75,15.93,-52.14,0,4,-1, 509.751, 3
96875455
 
#22

W&J PharmaChem: 202124
ref: mol2, SDF, SMILES, flexibase
6.75,16.04,-57.71,0,4,-1, 509.751, 3
96482527
 
#23

Ark Pharm Building Blocks: AK-29282, AK110568
Bide Pharmatech BB: BD223212
Chembo Pharma: KB-62808
Key Organics Building Blocks: AF-0011
KeyOrganics: AF-0011...14 total

96068391
 
#24

Ark Pharm Building Blocks: AK-36243
Bide Pharmatech BB: BD22425
Chembo Pharma: KB-36851, KB-240705
Princeton BioMolecular Research: OSSL_830262
Tractus: TRA0082217...8 total

45237006
 
#25

Chembo Pharma: KB-294255
Chemstep: 8872
W&J PharmaChem: 203754
PubChem: 45077315
ref: mol2, SDF, SMILES, flexibase
1.83,2.02,-9.06,1,3,0, 181.216, 1
hi: mol2, SDF, SMILES, flexibase
2.28,0.05,-45.81,0,3,-1, 180.208, 1
56811
 
#26

ChemMol: 1033570, 1032267
eMolecules: 501363
AK Scientific: V5910
Alfa-Aesar: L09683
Anward: ANW-43981...56 total

ref: mol2, SDF, SMILES, flexibase
2.47,-0.26,-35.89,2,1,-1, 192.185, 1

Similar to: 33852837, 36722588, 36722594, 37037672, ... 4 in total.
4999818
 
#27

Molport: MolPort-014-294-133
AK Scientific: 8244AB
AKOS: AKOS000113367
Aldrich CPR: CDS020501|ALDRICH
Anward: ANW-58201...33 total

ref: mol2, SDF, SMILES, flexibase
0.87,0.61,-7.44,3,3,0, 166.205, 0

Similar to: 5331186,
22049360
 
#28

W&J PharmaChem: 201183
IBM Patent Data: 136145146
PubChem: 29972274, 57216635
ref: mol2, SDF, SMILES, flexibase
0.52,-5.11,-18.77,5,12,0, 308.258, 3

Similar to: 22049365, 43794315, 43794319, 43794323, 43794327, ... 16 in total.
22049365
 
#29

W&J PharmaChem: 201183
IBM Patent Data: 136145146
PubChem: 15450711, 57216635
ref: mol2, SDF, SMILES, flexibase
0.52,-6.24,-19.45,5,12,0, 308.258, 3

Similar to: 43794315, 43794319, 43794323, 43794327, ... 16 in total.
3918159
 
#30

Molport: MolPort-023-220-260, MolPort-016-633-329
AK Scientific: H106, K489
Alfa-Aesar: B20506, H33577
American Custom Chemicals Corp.: CHM0070475
Ark Pharm Building Blocks: AK112202...55 total

ref: mol2, SDF, SMILES, flexibase
4.25,6.13,-50.27,2,4,-1, 391.572, 4

Similar to: 4175434, 4175436, 4175439, 4175440, 4529135, ... 57 in total.
4566580
 
#31

ChemMol: 44009200, 44029213, 30115856
AK Scientific: W4985
Angene Building Blocks: AGN-PC-0R43BP
Anward: ANW-50836
Apexmol Building Blocks: AM803608...73 total

ref: mol2, SDF, SMILES, flexibase
-0.06,-1.88,-5.4,1,3,0, 96.089, 0
16697557
 
#32

ChemMol: 30117336, 44015139, 97805708
AK Scientific: X7288
Aldrich CPR: SYX00201|ALDRICH
Alfa-Aesar: H66806
Angene Building Blocks: AGN-PC-0LQ1CU...52 total

ref: mol2, SDF, SMILES, flexibase
1.16,3.39,-8.03,3,4,0, 168.587, 0
ref: mol2, SDF, SMILES, flexibase
0.87,3.15,-12.3,2,4,0, 168.587, 0

Similar to: 34541298, 38219569,
45236908
 
#33

Chembo Pharma: KB-280645
Chemstep: 8700
W&J PharmaChem: 203786
PubChem: 45077287
ref: mol2, SDF, SMILES, flexibase
2.91,5.39,-10.01,0,1,0, 219.643, 1
45238184
 
#34

Ark Pharm Building Blocks: AK157424
Chembo Pharma: KB-250036, KB-204898
Chemstep: 10192
W&J PharmaChem: 203756
Sphinx Make-on-demand: BTA-7-0003...9 total

ref: mol2, SDF, SMILES, flexibase
2.38,3.24,-8.1,0,2,0, 165.217, 1
95935123
 
#35

Chembo Pharma: KB-229145
W&J PharmaChem: 203753
Alfa Chemistry (Depleted): ACM3622455
ref: mol2, SDF, SMILES, flexibase
3.31,3.82,-7.03,0,2,0, 244.113, 1
95093344
 
#36

AK Scientific: 4789AA
Ark Pharm Building Blocks: AK128624
Chembo Pharma: KB-250035
W&J PharmaChem: 203751
SureChEMBL: SCHEMBL84829...5 total

ref: mol2, SDF, SMILES, flexibase
1.99,2.48,-9.28,2,3,0, 180.232, 1
59506345
 
#37

W&J PharmaChem: 203710
PubChem: 20252256
SureChEMBL: SCHEMBL2069128
ref: mol2, SDF, SMILES, flexibase
3.63,4.91,-5.19,0,1,0, 204.081, 0
45236851
 
#38

Chembo Pharma: KB-291653
Chemstep: 8639
W&J PharmaChem: 203708
BOC Sciences BB (Depleted): 118220-70-5
PubChem: 21663551...7 total

ref: mol2, SDF, SMILES, flexibase
3.63,4.9,-4.81,0,1,0, 204.081, 0
60302712
 
#39

W&J PharmaChem: 203508, 203705
PubChem: 23213837
ref: mol2, SDF, SMILES, flexibase
3.63,4.91,-7.41,0,1,0, 204.081, 0
44712734
 
#40

W&J PharmaChem: 203389, 203703
SureChEMBL: SCHEMBL15296713
ref: mol2, SDF, SMILES, flexibase
2.60,4.08,-4.88,0,1,0, 171.171, 0

Similar to: 45236321, 45238198,
95755885
 
#41

Synblock: AB51274
W&J PharmaChem: 203676, 201347, 203677
SureChEMBL: SCHEMBL660041
ref: mol2, SDF, SMILES, flexibase
3.93,5.06,-4.99,0,1,0, 248.532, 0
407335
 
#42

ChemMol: 44021912
eMolecules: 534284
Molport: MolPort-000-887-065
Scientific Exchange (make on demand): H-000579
AK Scientific: Z2494...55 total

ref: mol2, SDF, SMILES, flexibase
2.78,4.41,-7.54,2,2,0, 178.26, 0
11920205
 
#43

AK Scientific: X8582
AKOS: AKOS005146192
Angene Building Blocks: AGN-PC-080U1F
Anward: ANW-51955
Ark Pharm Building Blocks: AK-46567...25 total

ref: mol2, SDF, SMILES, flexibase
4.09,5.13,-4.52,0,1,0, 292.983, 0

Similar to: 44712728,
95949916
 
#44

W&J PharmaChem: 202302, 202301
ref: mol2, SDF, SMILES, flexibase
3.76,9.07,-6.86,0,3,0, 255.317, 5
11920212
 
#45

ChemMol: 30112794
AK Scientific: W6137
AKOS: AKOS005146193
Aldrich CPR: JRD0228|ALDRICH
Angene Building Blocks: AGN-PC-04Q5R0...32 total

ref: mol2, SDF, SMILES, flexibase
4.09,-2.31,-3.19,0,1,0, 292.983, 0
95949843
 
#46

W&J PharmaChem: 201023
SureChEMBL: SCHEMBL2108368
W&J PharmaChem (Depleted): 201017
ref: mol2, SDF, SMILES, flexibase
3.66,7.73,-7.83,0,4,0, 285.221, 5
3945984
 
#47

American Custom Chemicals Corp.: SHG0000458
Prestwick Chemical: 1020, Prestw-1020
Toronto Research Chemicals: R422500
W&J PharmaChem: 100936
ChEMBL DrugStore: CHEMBL1200617...25 total

ref: mol2, SDF, SMILES, flexibase
4.09,9.79,-14.35,1,3,0, 370.533, 2

Similar to: 4213110, 5459678, 5459680, 5459684, 5459685, ... 27 in total.
95950119
 
#48

Ark Pharm Building Blocks: AK162454
W&J PharmaChem: 204440
ref: mol2, SDF, SMILES, flexibase
3.29,7.83,-8.9,0,3,0, 294.148, 4
95950118
 
#49

Synchem UG and Co KG: cdp104fp42
W&J PharmaChem: 204435
Debye Scientific BB (Depleted): DA-06280
SureChEMBL: SCHEMBL913771
SynQuest BB (Depleted: 103635...5 total

ref: mol2, SDF, SMILES, flexibase
0.91,2.5,-5,2,2,0, 140.211, 1
95950117
 
#50

W&J PharmaChem: 204431
ref: mol2, SDF, SMILES, flexibase
0.50,2.92,-8.6,4,4,0, 170.603, 0
mid: mol2, SDF, SMILES, flexibase
0.50,3.41,-31.2,5,4,1, 171.611, 0
95950116
 
#51

W&J PharmaChem: 204431
ref: mol2, SDF, SMILES, flexibase
0.50,2.92,-8.57,4,4,0, 170.603, 0
mid: mol2, SDF, SMILES, flexibase
0.50,3.41,-31.15,5,4,1, 171.611, 0
95950115
 
#52

W&J PharmaChem: 204426
SureChEMBL: SCHEMBL50761
ref: mol2, SDF, SMILES, flexibase
-0.82,-4.41,-22.18,4,9,0, 315.326, 6
95950114
 
#53

W&J PharmaChem: 204426
ref: mol2, SDF, SMILES, flexibase
-0.82,-3.92,-19.98,4,9,0, 315.326, 6
95950113
 
#54

W&J PharmaChem: 204426
ref: mol2, SDF, SMILES, flexibase
-0.82,-3.25,-31.66,4,9,0, 315.326, 6
2583385
 
#55

W&J PharmaChem: 204426
ref: mol2, SDF, SMILES, flexibase
-0.82,-3.76,-20.57,4,9,0, 315.326, 6
95950112
 
#56

W&J PharmaChem: 204417
ref: mol2, SDF, SMILES, flexibase
3.76,9.68,-55.42,1,8,-1, 435.504, 12
95950111
 
#57

W&J PharmaChem: 204416
ref: mol2, SDF, SMILES, flexibase
3.25,8.9,-55.98,1,8,-1, 421.477, 11
95950110
 
#58

W&J PharmaChem: 204415
ref: mol2, SDF, SMILES, flexibase
2.75,8.12,-53.84,1,8,-1, 407.45, 10
95950109
 
#59

W&J PharmaChem: 204412
ref: mol2, SDF, SMILES, flexibase
-1.44,4.56,-46.65,4,7,0, 294.307, 8
hi: mol2, SDF, SMILES, flexibase
-1.44,4.24,-52.4,3,7,-1, 293.299, 8
95950108
 
#60

W&J PharmaChem: 204408
ref: mol2, SDF, SMILES, flexibase
0.36,5.18,-37.14,3,3,0, 185.267, 7
hi: mol2, SDF, SMILES, flexibase
0.36,4.93,-45.3,2,3,-1, 184.259, 7
95950107
 
#61

W&J PharmaChem: 204408
ref: mol2, SDF, SMILES, flexibase
0.36,5.15,-37.51,3,3,0, 185.267, 7
hi: mol2, SDF, SMILES, flexibase
0.36,4.93,-41.89,2,3,-1, 184.259, 7
95950106
 
#62

Tractus: TRA0099151
W&J PharmaChem: 204396
ref: mol2, SDF, SMILES, flexibase
4.98,13.87,-57.92,1,8,-1, 481.569, 12
95950105
 
#63

W&J PharmaChem: 204003
ref: mol2, SDF, SMILES, flexibase
3.57,7.34,-6.77,0,4,0, 296.12, 4
44712736
 
#64

W&J PharmaChem: 203808
SureChEMBL: SCHEMBL8404402
ref: mol2, SDF, SMILES, flexibase
3.17,5.26,-6.72,0,1,0, 163.245, 0

Similar to: 34617229, 34276235,
95950104
 
#65

W&J PharmaChem: 203799
SureChEMBL: SCHEMBL8379060
ref: mol2, SDF, SMILES, flexibase
3.50,4.36,-6.07,2,2,0, 307.998, 0
44712732
 
#66

W&J PharmaChem: 203797
ref: mol2, SDF, SMILES, flexibase
3.89,5.15,-4.35,0,1,0, 292.983, 0

Similar to: 40448839, 30677661,
95950101
 
#67

Chembo Pharma: KB-283855
Enamine Building Blocks: EN300-193422
W&J PharmaChem: 203746
BOC Sciences BB (Depleted): 2942-24-7
SureChEMBL: SCHEMBL2748445...5 total

ref: mol2, SDF, SMILES, flexibase
3.57,5.11,-5.97,0,1,0, 183.663, 0
95950100
 
#68

W&J PharmaChem: 203745
ref: mol2, SDF, SMILES, flexibase
4.56,5.49,-3.48,0,1,0, 282.977, 0
95950099
 
#69

W&J PharmaChem: 203743
SureChEMBL: SCHEMBL6127934
ref: mol2, SDF, SMILES, flexibase
3.17,5.28,-6.68,0,1,0, 163.245, 0
95950098
 
#70

W&J PharmaChem: 203742
ref: mol2, SDF, SMILES, flexibase
3.48,6.59,-6.65,0,1,0, 211.717, 1
95950097
 
#71

W&J PharmaChem: 203741
SureChEMBL: SCHEMBL8012765
ref: mol2, SDF, SMILES, flexibase
3.17,5.28,-6.33,0,1,0, 163.245, 0
95950096
 
#72

W&J PharmaChem: 203740
ref: mol2, SDF, SMILES, flexibase
3.48,6.49,-6.92,0,1,0, 211.717, 1
95950095
 
#73

W&J PharmaChem: 203738
ref: mol2, SDF, SMILES, flexibase
3.94,6.22,-5.26,0,1,0, 252.553, 1
95950094
 
#74

W&J PharmaChem: 203737
ref: mol2, SDF, SMILES, flexibase
3.08,3.71,-6.91,1,2,0, 220.08, 0
95950093
 
#75

W&J PharmaChem: 203736
ref: mol2, SDF, SMILES, flexibase
3.94,6.27,-4.43,0,1,0, 252.553, 1
95950092
 
#76

W&J PharmaChem: 203735
ref: mol2, SDF, SMILES, flexibase
3.94,6.22,-4.72,0,1,0, 252.553, 1
95950091
 
#77

W&J PharmaChem: 203744, 203734
ref: mol2, SDF, SMILES, flexibase
3.94,6.27,-6.44,0,1,0, 252.553, 1
95950090
 
#78

W&J PharmaChem: 203733
ref: mol2, SDF, SMILES, flexibase
3.94,6.27,-5.42,0,1,0, 252.553, 1
95950089
 
#79

W&J PharmaChem: 203732
ref: mol2, SDF, SMILES, flexibase
3.94,6.22,-7.57,0,1,0, 252.553, 1
95950088
 
#80

W&J PharmaChem: 203729
ref: mol2, SDF, SMILES, flexibase
2.91,5.4,-7.9,0,1,0, 219.643, 1
95950087
 
#81

W&J PharmaChem: 203728
ref: mol2, SDF, SMILES, flexibase
2.60,4.08,-7.67,0,1,0, 171.171, 0
95950086
 
#82

W&J PharmaChem: 203705
SureChEMBL: SCHEMBL10840507
ref: mol2, SDF, SMILES, flexibase
3.22,4.96,-6.75,0,1,0, 203.188, 1
95950085
 
#83

W&J PharmaChem: 203703
ref: mol2, SDF, SMILES, flexibase
2.58,3.91,-8.19,3,3,0, 233.218, 2
44713325
 
#84

W&J PharmaChem: 203700
ref: mol2, SDF, SMILES, flexibase
2.60,4.2,-6.17,0,1,0, 171.171, 0

Similar to: 44563999,
95950084
 
#85

W&J PharmaChem: 203698
ref: mol2, SDF, SMILES, flexibase
2.49,5.51,-28.61,1,4,-1, 203.63, 2
mid: mol2, SDF, SMILES, flexibase
2.49,4.98,-5.05,1,4,0, 204.638, 2
95950083
 
#86

W&J PharmaChem: 203693
ref: mol2, SDF, SMILES, flexibase
2.91,5.39,-6.25,0,1,0, 219.643, 1
95950082
 
#87

W&J PharmaChem: 203692
ref: mol2, SDF, SMILES, flexibase
2.60,4.07,-6.24,0,1,0, 171.171, 0
95950081
 
#88

W&J PharmaChem: 203691
ref: mol2, SDF, SMILES, flexibase
2.05,2.86,-8.44,1,2,0, 187.17, 0
95950080
 
#89

W&J PharmaChem: 203689
ref: mol2, SDF, SMILES, flexibase
3.54,4.65,-4.29,0,1,0, 250.067, 0
95950079
 
#90

W&J PharmaChem: 203688
ref: mol2, SDF, SMILES, flexibase
2.21,3.33,-7.27,2,2,0, 186.186, 0
95950078
 
#91

W&J PharmaChem: 203684
ref: mol2, SDF, SMILES, flexibase
3.45,5.71,-1.61,1,1,0, 187.695, 2
hi: mol2, SDF, SMILES, flexibase
3.45,6.23,-38.93,1,1,-1, 186.687, 2
95950075
 
#92

W&J PharmaChem: 203616
ref: mol2, SDF, SMILES, flexibase
3.06,5.49,-8.2,0,2,0, 227.716, 3
95950074
 
#93

W&J PharmaChem: 203615
ref: mol2, SDF, SMILES, flexibase
2.69,4.54,-8.38,0,2,0, 213.689, 2
95950073
 
#94

W&J PharmaChem: 203614
ref: mol2, SDF, SMILES, flexibase
3.08,5.92,-7.07,0,1,0, 197.69, 1
95950072
 
#95

W&J PharmaChem: 203611, 203612
ref: mol2, SDF, SMILES, flexibase
3.44,5.87,-6.43,0,1,0, 262.559, 1
95950071
 
#96

W&J PharmaChem: 203611
ref: mol2, SDF, SMILES, flexibase
3.53,6.28,-7.21,0,1,0, 251.66, 2
95950070
 
#97

W&J PharmaChem: 203610
ref: mol2, SDF, SMILES, flexibase
3.55,6.27,-5.35,0,1,0, 251.66, 2
39019818
 
#98

W&J PharmaChem: 203607
ref: mol2, SDF, SMILES, flexibase
2.61,5.98,-6.89,0,4,0, 228.66, 2

Similar to: 61041,
95950068
 
#99

W&J PharmaChem: 203601
ref: mol2, SDF, SMILES, flexibase
3.09,5.48,-8.22,0,2,0, 227.716, 3
95950065
 
#100

W&J PharmaChem: 203594
ref: mol2, SDF, SMILES, flexibase
3.06,5.48,-9.9,0,2,0, 227.716, 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 = 789 ) limit 0,100

Smiles were