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21042885
 
#1

eMolecules: 16321045
Molport: MolPort-003-095-975
AKOS: AKOS001558858
Mcule: MCULE-7665733663
AKOS BB (make-on-demand): AKOS001558858...8 total

ref: mol2, SDF, SMILES, flexibase
4.89,6.53,-17.09,1,6,0, 468.647, 6
hi: mol2, SDF, SMILES, flexibase
4.89,6.6,-55.45,0,6,-1, 467.639, 6

Similar to: 51296499, 55628933, 55680789,
35032045
 
#2

PubChem: 42714214
ref: mol2, SDF, SMILES, flexibase
2.87,11,-52.14,1,7,1, 417.917, 7

Similar to: 35032047,
35032043
 
#3

PubChem: 42714213
ref: mol2, SDF, SMILES, flexibase
4.22,13.91,-57.72,1,6,1, 448.031, 9

Similar to: 35032041,
64373472
 
#4

ChEMBL12: CHEMBL1210226
ChEMBL19: CHEMBL1210226
PubChem: 49862978
ref: mol2, SDF, SMILES, flexibase
3.23,9.89,-45.84,2,5,-1, 361.83, 5
58591423
 
#5

ChEMBL12: CHEMBL1210226
ChEMBL19: CHEMBL1210226
PubChem: 49862978
ref: mol2, SDF, SMILES, flexibase
3.23,9.76,-46.03,2,5,-1, 361.83, 5
17308136
 
#6

eMolecules: 16321043
Molport: MolPort-003-095-974
AKOS: AKOS002022193
Mcule: MCULE-7410079044
PubChem: 20962969...7 total

ref: mol2, SDF, SMILES, flexibase
4.58,6.15,-16.33,1,7,0, 478.617, 7
hi: mol2, SDF, SMILES, flexibase
4.58,6.22,-54.65,0,7,-1, 477.609, 7
15781340
 
#7

eMolecules: 16321041
Molport: MolPort-003-095-973
AKOS: AKOS002022192
Life Chemicals: F2052-0168
Mcule: MCULE-9027332999...8 total

ref: mol2, SDF, SMILES, flexibase
5.06,7.36,-16.51,1,6,0, 462.618, 6
hi: mol2, SDF, SMILES, flexibase
5.06,7.43,-56.91,0,6,-1, 461.61, 6

Similar to: 36646892, 36646893, 36646900, 42714458, ... 6 in total.
20604247
 
#8

eMolecules: 16321039
Molport: MolPort-007-860-666
AKOS: AKOS002022091
Mcule: MCULE-6169883285
PubChem: 20962967...7 total

ref: mol2, SDF, SMILES, flexibase
4.30,5.25,-21.94,1,7,0, 482.58, 6
hi: mol2, SDF, SMILES, flexibase
4.30,5.32,-56.83,0,7,-1, 481.572, 6
35032041
 
#9

PubChem: 42714213
ref: mol2, SDF, SMILES, flexibase
4.22,13.3,-51,1,6,1, 448.031, 9

Similar to: 35032043,
35032039
 
#10

PubChem: 42714212
ref: mol2, SDF, SMILES, flexibase
2.77,10.88,-49.69,1,6,1, 391.923, 7

Similar to: 35032037,
17053186
 
#11

eMolecules: 16321037
Molport: MolPort-003-095-972
AKOS: AKOS001558857
Mcule: MCULE-4277187446
AKOS BB (make-on-demand): AKOS001558857...8 total

ref: mol2, SDF, SMILES, flexibase
4.97,7,-21.23,1,6,0, 462.618, 5
hi: mol2, SDF, SMILES, flexibase
4.97,7.07,-63.33,0,6,-1, 461.61, 5

Similar to: 36646887,
64256524
 
#12

ChEMBL12: CHEMBL1210225
ChEMBL19: CHEMBL1210225
PubChem: 49862977
ref: mol2, SDF, SMILES, flexibase
3.09,9.01,-50.71,3,6,-1, 397.476, 6
35032037
 
#13

PubChem: 42714212
ref: mol2, SDF, SMILES, flexibase
2.77,11.26,-51.14,1,6,1, 391.923, 7

Similar to: 35032039,
34987229
 
#14

BindingDB.org: 50278958
ChEMBL12: CHEMBL1187312, CHEMBL497943
ChEMBL12 10uM: CHEMBL497943
ChEMBL19: CHEMBL497943, CHEMBL1187312
PubChem: 44190631...11 total

ref: mol2, SDF, SMILES, flexibase
-0.96,11.55,-42.63,0,4,1, 295.41, 2
lo: mol2, SDF, SMILES, flexibase
-0.96,11.65,-85.42,1,4,2, 296.418, 2

Similar to: 34987230, 34987231, 36377309, 36377311, 36457774, ... 23 in total.
34986985
 
#15

BindingDB.org: 50331806
ChEMBL12: CHEMBL1290649
ChEMBL12 10uM: CHEMBL1290649
ChEMBL19: CHEMBL1290649
PubChem: 16068237...6 total

ref: mol2, SDF, SMILES, flexibase
5.62,10.34,-14.54,1,6,0, 475.492, 8

Similar to: 34986986,
35032035
 
#16

PubChem: 42714211
ref: mol2, SDF, SMILES, flexibase
4.19,12.64,-47.24,1,6,1, 434.004, 7

Similar to: 35032052, 35032054, 35032056, 35032058, ... 5 in total.
35032033
 
#17

PubChem: 42714211
ref: mol2, SDF, SMILES, flexibase
4.19,11.92,-49.98,1,6,1, 434.004, 7

Similar to: 35032035, 35032052, 35032054, 35032056, 35032058, ... 5 in total.
58494258
 
#18

ChEMBL12: CHEMBL1210225
ChEMBL19: CHEMBL1210225
PubChem: 49862977
ref: mol2, SDF, SMILES, flexibase
3.09,9.17,-47.14,3,6,-1, 397.476, 6
15781338
 
#19

eMolecules: 16321027
Molport: MolPort-003-095-967
AKOS: AKOS002023400
Life Chemicals: F2052-0145
Mcule: MCULE-7318713814...8 total

ref: mol2, SDF, SMILES, flexibase
4.53,6.71,-15.01,1,6,0, 466.581, 5
hi: mol2, SDF, SMILES, flexibase
4.53,6.8,-53.41,0,6,-1, 465.573, 5
22563846
 
#20

PubChem: 30429301, 16781571
Enamine BB Make on Demand: BBV-019943
ref: mol2, SDF, SMILES, flexibase
0.80,6.62,-30.71,3,3,1, 249.378, 4
mid: mol2, SDF, SMILES, flexibase
0.80,6.88,-126.51,4,3,2, 250.386, 4
15781336
 
#21

eMolecules: 16321017
Molport: MolPort-003-095-965
AKOS: AKOS002023103
Life Chemicals: F2052-0127
Mcule: MCULE-6294735541...8 total

ref: mol2, SDF, SMILES, flexibase
5.04,7.44,-13.55,1,6,0, 480.97, 5
hi: mol2, SDF, SMILES, flexibase
5.04,7.51,-47.01,0,6,-1, 479.962, 5

Similar to: 31669671, 42744690,
15781334
 
#22

eMolecules: 16321007
Molport: MolPort-003-095-963
AKOS: AKOS002022800
Life Chemicals: F2052-0121
Mcule: MCULE-9608886078...8 total

ref: mol2, SDF, SMILES, flexibase
5.28,8.36,-14.21,1,6,0, 474.579, 6
hi: mol2, SDF, SMILES, flexibase
5.28,8.44,-52.54,0,6,-1, 473.571, 6

Similar to: 38693630, 42714484, 9569499, 9708659, 5136826, ... 8 in total.
64251888
 
#23

ChEMBL12: CHEMBL1210224
ChEMBL19: CHEMBL1210224
PubChem: 49862976
ref: mol2, SDF, SMILES, flexibase
2.72,9.44,-46.28,2,5,-1, 345.375, 5
58493982
 
#24

ChEMBL12: CHEMBL1210224
ChEMBL19: CHEMBL1210224
PubChem: 49862976
ref: mol2, SDF, SMILES, flexibase
2.72,9.31,-46.44,2,5,-1, 345.375, 5
35129299
 
#25

PubChem: 42731279
ref: mol2, SDF, SMILES, flexibase
4.66,8.72,-11.09,0,6,0, 393.468, 7
15781332
 
#26

eMolecules: 16320999
Molport: MolPort-003-095-962
AKOS: AKOS002022392
Life Chemicals: F2052-0112
Mcule: MCULE-6231351189...8 total

ref: mol2, SDF, SMILES, flexibase
4.80,6.96,-15.1,1,7,0, 490.578, 6
hi: mol2, SDF, SMILES, flexibase
4.80,7.04,-52.18,0,7,-1, 489.57, 6

Similar to: 49503815,
58650361
 
#27

ChEMBL12: CHEMBL1210213
ChEMBL19: CHEMBL1210213
PubChem: 49862964
ref: mol2, SDF, SMILES, flexibase
5.43,7.29,-64.51,1,5,-1, 375.429, 4
15781330
 
#28

eMolecules: 16320995
Molport: MolPort-003-095-961
AKOS: AKOS002022191
Life Chemicals: F2052-0110
Mcule: MCULE-7223493672...8 total

ref: mol2, SDF, SMILES, flexibase
5.57,8.82,-14.9,1,6,0, 488.606, 5
hi: mol2, SDF, SMILES, flexibase
5.57,8.91,-53.56,0,6,-1, 487.598, 5

Similar to: 49503807, 49503837,
1324029
 
#29

Labotest: LT00108614
Rare Chemicals: ALFB0094
TimTec: ST50989516
ChemDB: 4768248
PubChem: 3831184...5 total

ref: mol2, SDF, SMILES, flexibase
4.85,11.91,-8.76,0,6,0, 416.847, 4
3881535
 
#30

eMolecules: 4398953
Molport: MolPort-002-507-044
IBScreen: STOCK1S-61161
IBScreen BuildingBlocks: BB_NC-02983
Molport BB: MolPort-002-507-044...12 total

ref: mol2, SDF, SMILES, flexibase
1.74,4.24,-5.58,0,3,0, 172.224, 2

Similar to: 3881536,
9553991
 
#31

eMolecules: 8608537
Molport: MolPort-002-940-048
Mcule: MCULE-5833271153
Vitas-M: STK067880
ChemDB: 4606599...12 total

ref: mol2, SDF, SMILES, flexibase
4.87,12.9,-7.76,1,3,0, 370.496, 5

Similar to: 6681141, 9553990, 2274440,
51757900
 
#32

PubChem: 49552411
ref: mol2, SDF, SMILES, flexibase
2.94,6.76,-14,1,4,0, 352.257, 3
17050682
 
#33

eMolecules: 16320977
Molport: MolPort-003-095-960
AKOS: AKOS002023203
Life Chemicals: F2052-0084
Mcule: MCULE-2941281919...8 total

ref: mol2, SDF, SMILES, flexibase
5.30,7.92,-14.48,1,6,0, 477.007, 5
hi: mol2, SDF, SMILES, flexibase
5.30,7.99,-50.88,0,6,-1, 475.999, 5

Similar to: 36646910, 38693257, 42744702, 42744708, 42744726, ... 9 in total.
58602866
 
#34

BindingDB.org: 50322978
ChEMBL12: CHEMBL1210210
ChEMBL12 10uM: CHEMBL1210210
ChEMBL19: CHEMBL1210210
PubChem: 49862962...5 total

ref: mol2, SDF, SMILES, flexibase
5.44,14.03,-58.4,4,7,1, 555.674, 10
hi: mol2, SDF, SMILES, flexibase
5.44,11.77,-13.84,3,7,0, 554.666, 10
17050677
 
#35

eMolecules: 16320975
Molport: MolPort-003-095-959
AKOS: AKOS002023202
Mcule: MCULE-6161639383
PubChem: 20962959...7 total

ref: mol2, SDF, SMILES, flexibase
4.90,7.63,-15.49,1,6,0, 478.542, 5
hi: mol2, SDF, SMILES, flexibase
4.90,7.73,-51.66,0,6,-1, 477.534, 5

Similar to: 35587825, 38693621, 42744678,
14352879
 
#36

PubChem: 26055194
ref: mol2, SDF, SMILES, flexibase
2.52,4.5,-16.87,1,7,0, 394.474, 7

Similar to: 14352881, 14352861,
17050680
 
#37

eMolecules: 16320973
Molport: MolPort-003-095-958
AKOS: AKOS001558829
Mcule: MCULE-4795866483
AKOS BB (make-on-demand): AKOS001558829...8 total

ref: mol2, SDF, SMILES, flexibase
5.40,7,-18.76,1,6,0, 483.036, 5
hi: mol2, SDF, SMILES, flexibase
5.40,7.07,-54.94,0,6,-1, 482.028, 5

Similar to: 35587823,
21042879
 
#38

eMolecules: 16320971
Molport: MolPort-003-095-957
AKOS: AKOS001558828
Mcule: MCULE-8962223834
AKOS BB (make-on-demand): AKOS001558828...8 total

ref: mol2, SDF, SMILES, flexibase
5.39,8.04,-16.05,1,6,0, 476.645, 6
mid: mol2, SDF, SMILES, flexibase
5.39,8.12,-54.36,0,6,-1, 475.637, 6

Similar to: 9569489,
14352878
 
#39

PubChem: 26055193
ref: mol2, SDF, SMILES, flexibase
3.06,4.02,-13.32,1,7,0, 396.49, 9

Similar to: 43696337, 14352806, 14352820,
54114358
 
#40

eMolecules: 3688796
AKOS: AKOS000808768
Enamine: Z56804170
Innovapharm: STT-00012677
Mcule: MCULE-6334884288...16 total

ref: mol2, SDF, SMILES, flexibase
4.24,10.86,-7.65,1,4,0, 382.511, 4
58523515
 
#41

BindingDB.org: 50322979
ChEMBL12: CHEMBL1210209
ChEMBL12 10uM: CHEMBL1210209
ChEMBL19: CHEMBL1210209
PubChem: 49862961...6 total

ref: mol2, SDF, SMILES, flexibase
4.59,11.89,-55.58,3,7,1, 507.63, 10
hi: mol2, SDF, SMILES, flexibase
4.59,9.63,-12.59,2,7,0, 506.622, 10
15781328
 
#42

eMolecules: 16320969
Molport: MolPort-003-095-956
AKOS: AKOS002023101
Life Chemicals: F2052-0071
Mcule: MCULE-4480167687...8 total

ref: mol2, SDF, SMILES, flexibase
5.08,7.76,-15.62,1,7,0, 486.615, 7
hi: mol2, SDF, SMILES, flexibase
5.08,7.84,-54.48,0,7,-1, 485.607, 7

Similar to: 55680811, 55680849, 55680984, 55681237, ... 5 in total.
22563850
 
#43

PubChem: 30429305, 16781571
Enamine BB Make on Demand: BBV-019943
ref: mol2, SDF, SMILES, flexibase
0.80,6.59,-33.51,3,3,1, 249.378, 4
mid: mol2, SDF, SMILES, flexibase
0.80,6.92,-126.12,4,3,2, 250.386, 4
58609396
 
#44

BindingDB.org: 50322980
ChEMBL12: CHEMBL1210208
ChEMBL12 10uM: CHEMBL1210208
ChEMBL19: CHEMBL1210208
PubChem: 49862960...6 total

ref: mol2, SDF, SMILES, flexibase
4.66,12.8,-53.81,2,6,1, 474.625, 9
hi: mol2, SDF, SMILES, flexibase
4.66,10.54,-12.24,1,6,0, 473.617, 9
17050675
 
#45

eMolecules: 16320967
Molport: MolPort-003-095-955
AKOS: AKOS002023001
Mcule: MCULE-3293342879
PubChem: 20962955...7 total

ref: mol2, SDF, SMILES, flexibase
4.80,6.78,-19.93,1,7,0, 490.578, 6
hi: mol2, SDF, SMILES, flexibase
4.80,6.85,-57.13,0,7,-1, 489.57, 6

Similar to: 35587817, 42744723, 55680827,
58511944
 
#46

BindingDB.org: 50322982
ChEMBL12: CHEMBL1210206
ChEMBL12 10uM: CHEMBL1210206
ChEMBL19: CHEMBL1210206
PubChem: 49862959...6 total

ref: mol2, SDF, SMILES, flexibase
5.41,12.65,-56.73,2,6,1, 513.033, 9
hi: mol2, SDF, SMILES, flexibase
5.41,10.39,-11.26,1,6,0, 512.025, 9
58511422
 
#47

BindingDB.org: 50322945
ChEMBL12: CHEMBL1210203
ChEMBL12 10uM: CHEMBL1210203
ChEMBL19: CHEMBL1210203
PubChem: 49862958...6 total

ref: mol2, SDF, SMILES, flexibase
4.73,12.58,-54.6,2,4,1, 418.483, 3
62213028
 
#48

BindingDB.org: 50322945
ChEMBL12: CHEMBL1210203
ChEMBL12 10uM: CHEMBL1210203
ChEMBL19: CHEMBL1210203
PubChem: 49862958...6 total

ref: mol2, SDF, SMILES, flexibase
4.73,12.08,-53.88,2,4,1, 418.483, 3
62212966
 
#49

BindingDB.org: 50322831
ChEMBL12: CHEMBL1210178
ChEMBL19: CHEMBL1210178
PubChem: 49862947
SureChEMBL: SCHEMBL2405392...5 total

ref: mol2, SDF, SMILES, flexibase
4.05,14.44,-36.7,1,5,1, 424.609, 7
15781326
 
#50

eMolecules: 16320957
Molport: MolPort-003-095-954
AKOS: AKOS002022696
Life Chemicals: F2052-0044
Mcule: MCULE-4131110853...8 total

ref: mol2, SDF, SMILES, flexibase
4.37,6.64,-16.54,1,6,0, 448.591, 5
hi: mol2, SDF, SMILES, flexibase
4.37,6.74,-57.09,0,6,-1, 447.583, 5

Similar to: 36646860,
14352874
 
#51

PubChem: 26055192
ref: mol2, SDF, SMILES, flexibase
3.01,5.51,-12.81,1,5,0, 368.455, 8

Similar to: 21575848, 21575851, 10551928,
15781324
 
#52

eMolecules: 16320933
Molport: MolPort-003-095-951
AKOS: AKOS002022087
Life Chemicals: F2052-0020
Mcule: MCULE-6733069941...8 total

ref: mol2, SDF, SMILES, flexibase
5.12,8.29,-15.74,1,6,0, 456.589, 6
hi: mol2, SDF, SMILES, flexibase
5.12,8.36,-56.3,0,6,-1, 455.581, 6

Similar to: 35587815, 36646847, 38693246,
15781322
 
#53

eMolecules: 16320927
Molport: MolPort-003-095-950
AKOS: AKOS002023397
Life Chemicals: F2052-0015
Mcule: MCULE-6991910032...8 total

ref: mol2, SDF, SMILES, flexibase
4.24,5.73,-19.36,1,8,0, 488.587, 7
hi: mol2, SDF, SMILES, flexibase
4.24,5.81,-62.58,0,8,-1, 487.579, 7

Similar to: 36646844, 36646914, 46813722, 55628948, 55680996, ... 5 in total.
15781320
 
#54

eMolecules: 16320917
Molport: MolPort-003-095-949
AKOS: AKOS002023000
Life Chemicals: F2052-0009
Mcule: MCULE-5108162211...8 total

ref: mol2, SDF, SMILES, flexibase
5.40,8.74,-16.78,1,6,0, 470.616, 5
hi: mol2, SDF, SMILES, flexibase
5.40,8.83,-57.62,0,6,-1, 469.608, 5

Similar to: 36646842, 38693274, 38693307, 42714448, ... 4 in total.
15781318
 
#55

eMolecules: 16320903
Molport: MolPort-003-095-913
AKOS: AKOS002022589
Life Chemicals: F2051-0670
Mcule: MCULE-5556607666...7 total

ref: mol2, SDF, SMILES, flexibase
3.17,8.98,-31.17,1,7,0, 412.467, 4
35129298
 
#56

PubChem: 42731278
ref: mol2, SDF, SMILES, flexibase
5.07,7.15,-8.32,0,6,0, 365.499, 11
15781316
 
#57

eMolecules: 16320901
Molport: MolPort-003-095-843
AKOS: AKOS002022588
Life Chemicals: F2051-0563
Mcule: MCULE-7155178688...7 total

ref: mol2, SDF, SMILES, flexibase
3.68,9.78,-30.92,1,7,0, 426.494, 5
20604237
 
#58

eMolecules: 16320897
Molport: MolPort-007-860-614
AKOS: AKOS001558739
Mcule: MCULE-8786255094
AKOS BB (make-on-demand): AKOS001558739...8 total

ref: mol2, SDF, SMILES, flexibase
4.01,7.85,-22.63,1,7,0, 472.588, 7
20604235
 
#59

eMolecules: 16320895
Molport: MolPort-007-860-613
AKOS: AKOS001558709
Mcule: MCULE-7515998478
AKOS BB (make-on-demand): AKOS001558709...7 total

ref: mol2, SDF, SMILES, flexibase
4.28,10.22,-32.1,1,7,0, 466.54, 4
20604233
 
#60

eMolecules: 16320893
Molport: MolPort-007-860-612
AKOS: AKOS001558683
Mcule: MCULE-7391012325
AKOS BB (make-on-demand): AKOS001558683...8 total

ref: mol2, SDF, SMILES, flexibase
4.80,8.85,-19.85,1,6,0, 456.589, 7

Similar to: 12034035, 12034036, 12034038,
58506226
 
#61

BindingDB.org: 50322831
ChEMBL12: CHEMBL1210178
ChEMBL19: CHEMBL1210178
PubChem: 49862947
SureChEMBL: SCHEMBL2405392...5 total

ref: mol2, SDF, SMILES, flexibase
4.05,13.82,-32.09,1,5,1, 424.609, 7
58502108
 
#62

ChEMBL12: CHEMBL1210173
ChEMBL19: CHEMBL1210173
Collaborative Drug Discovery: 1410374
PubChem: 49862944
ref: mol2, SDF, SMILES, flexibase
1.75,6.12,-9.59,1,7,0, 282.307, 2
hi: mol2, SDF, SMILES, flexibase
1.75,5.68,-41.44,0,7,-1, 281.299, 2
21042867
 
#63

eMolecules: 16320891
Molport: MolPort-003-358-617
AKOS: AKOS001559032
Mcule: MCULE-2556935965
AKOS BB (make-on-demand): AKOS001559032...8 total

ref: mol2, SDF, SMILES, flexibase
4.51,9.44,-22.76,1,7,0, 480.586, 7

Similar to: 12033958, 12034056,
58582768
 
#64

ChEMBL12: CHEMBL1210172
ChEMBL19: CHEMBL1210172
Collaborative Drug Discovery: 1410373
PubChem: 49862943
ref: mol2, SDF, SMILES, flexibase
2.97,8.18,-8.91,1,5,0, 239.282, 2
17050666
 
#65

eMolecules: 16320889
Molport: MolPort-003-095-710
AKOS: AKOS001559003
Mcule: MCULE-5277285250
AKOS BB (make-on-demand): AKOS001559003...7 total

ref: mol2, SDF, SMILES, flexibase
4.78,11.85,-29.98,1,7,0, 474.538, 4

Similar to: 12034105, 9569408, 15951541,
58506642
 
#66

BindingDB.org: 50322983
ChEMBL12: CHEMBL1210144
ChEMBL12 10uM: CHEMBL1210144
ChEMBL19: CHEMBL1210144
PubChem: 49862931...6 total

ref: mol2, SDF, SMILES, flexibase
4.43,11.82,-53.95,3,7,1, 489.64, 10
hi: mol2, SDF, SMILES, flexibase
4.43,9.56,-13.2,2,7,0, 488.632, 10
58598826
 
#67

BindingDB.org: 50322984
ChEMBL12: CHEMBL1210143
ChEMBL12 10uM: CHEMBL1210143
ChEMBL19: CHEMBL1210143
PubChem: 49862930...6 total

ref: mol2, SDF, SMILES, flexibase
3.47,9.61,-58.59,3,7,1, 459.586, 10
hi: mol2, SDF, SMILES, flexibase
3.47,7.35,-14.27,2,7,0, 458.578, 10
690762
 
#68

ChemDB: 6466206
PubChem: 4348625, 1024455
ref: mol2, SDF, SMILES, flexibase
3.05,0.75,-14.82,2,6,0, 426.52, 3

Similar to: 690836, 690838, 690840, 690842, 690870, ... 9 in total.
15781313
 
#69

eMolecules: 16320869
Molport: MolPort-003-095-446
AKOS: AKOS002023099
Life Chemicals: F2049-0549
Mcule: MCULE-9445496329...7 total

ref: mol2, SDF, SMILES, flexibase
2.95,11.07,-27.38,1,6,0, 376.412, 3
17201122
 
#70

eMolecules: 16320867
Molport: MolPort-003-095-320
AKOS: AKOS002022999
Life Chemicals: F2049-0240
Mcule: MCULE-4059282054...7 total

ref: mol2, SDF, SMILES, flexibase
4.35,11.99,-26.63,1,6,0, 430.485, 3
58506517
 
#71

BindingDB.org: 50322985
ChEMBL12: CHEMBL1210142
ChEMBL12 10uM: CHEMBL1210142
ChEMBL19: CHEMBL1210142
PubChem: 49862929...6 total

ref: mol2, SDF, SMILES, flexibase
4.22,10.97,-55.67,4,7,1, 493.603, 9
hi: mol2, SDF, SMILES, flexibase
4.22,8.71,-12.74,3,7,0, 492.595, 9
58520224
 
#72

BindingDB.org: 50322986
ChEMBL12: CHEMBL1210141
ChEMBL12 10uM: CHEMBL1210141
ChEMBL19: CHEMBL1210141
PubChem: 49862928...5 total

ref: mol2, SDF, SMILES, flexibase
5.63,12.6,-55.07,2,7,1, 558.621, 11
hi: mol2, SDF, SMILES, flexibase
5.63,10.34,-11.43,1,7,0, 557.613, 11
62213039
 
#73

BindingDB.org: 50322951
ChEMBL12: CHEMBL1210136
ChEMBL12 10uM: CHEMBL1210136
ChEMBL19: CHEMBL1210136
PubChem: 49862925...5 total

ref: mol2, SDF, SMILES, flexibase
4.64,11.61,-53.84,2,6,1, 422.977, 6
hi: mol2, SDF, SMILES, flexibase
4.64,9.28,-11.22,1,6,0, 421.969, 6
58506704
 
#74

BindingDB.org: 50322951
ChEMBL12: CHEMBL1210136
ChEMBL12 10uM: CHEMBL1210136
ChEMBL19: CHEMBL1210136
PubChem: 49862925...5 total

ref: mol2, SDF, SMILES, flexibase
4.64,11.72,-55.03,2,6,1, 422.977, 6
hi: mol2, SDF, SMILES, flexibase
4.64,9.31,-13.16,1,6,0, 421.969, 6
15781309
 
#75

eMolecules: 16320857
Molport: MolPort-003-095-207
AKOS: AKOS002022387
Life Chemicals: F2048-0222
Mcule: MCULE-4833401549...9 total

ref: mol2, SDF, SMILES, flexibase
4.50,9.19,-15.98,1,6,0, 459.539, 10

Similar to: 15781307,
35032031
 
#76

PubChem: 42714209
ref: mol2, SDF, SMILES, flexibase
4.43,13.5,-53.06,1,6,1, 496.846, 7

Similar to: 35032029,
14352871
 
#77

PubChem: 26055190
ref: mol2, SDF, SMILES, flexibase
3.06,3.94,-15.41,1,7,0, 396.49, 9

Similar to: 14352881, 14352804, 14352820, 14352861, ... 4 in total.
14352860
 
#78

PubChem: 26055183
ref: mol2, SDF, SMILES, flexibase
3.28,7.6,-12.4,1,5,0, 378.519, 7

Similar to: 23714564, 14352807, 14352813, 14352815, 14352852, ... 5 in total.
58493883
 
#79

ChEMBL12: CHEMBL1210102
ChEMBL19: CHEMBL1210102
PubChem: 49862915
ref: mol2, SDF, SMILES, flexibase
3.53,16.84,-90.88,5,12,2, 530.703, 14
hi: mol2, SDF, SMILES, flexibase
3.53,14.56,-46.28,4,12,1, 529.695, 14
lo: mol2, SDF, SMILES, flexibase
3.53,17.27,-145.23,6,12,3, 531.711, 14
15781307
 
#80

eMolecules: 16320857
Molport: MolPort-003-095-207
AKOS: AKOS002022387
Life Chemicals: F2048-0222
Mcule: MCULE-4833401549...9 total

ref: mol2, SDF, SMILES, flexibase
4.50,9.08,-15.71,1,6,0, 459.539, 10

Similar to: 15781309,
15781305
 
#81

eMolecules: 16320855
Molport: MolPort-003-095-206
AKOS: AKOS002022287
Life Chemicals: F2048-0221
Mcule: MCULE-8329174054...9 total

ref: mol2, SDF, SMILES, flexibase
3.90,8.36,-14.95,1,5,0, 455.429, 7

Similar to: 15781303,
15781303
 
#82

eMolecules: 16320855
Molport: MolPort-003-095-206
AKOS: AKOS002022287
Life Chemicals: F2048-0221
Mcule: MCULE-8329174054...9 total

ref: mol2, SDF, SMILES, flexibase
3.90,8.26,-14.69,1,5,0, 455.429, 7

Similar to: 15781305,
14352853
 
#83

PubChem: 26055179
ref: mol2, SDF, SMILES, flexibase
3.19,5.98,-16.34,1,7,0, 394.474, 9

Similar to: 14352919, 16521196, 21651979,
15781298
 
#84

eMolecules: 16320853
Molport: MolPort-003-095-204
AKOS: AKOS002022187
Life Chemicals: F2048-0203
Mcule: MCULE-8803398706...9 total

ref: mol2, SDF, SMILES, flexibase
3.58,7.63,-15.53,1,5,0, 393.48, 6

Similar to: 15781296,
58511989
 
#85

BindingDB.org: 50322987
ChEMBL12: CHEMBL1210085
ChEMBL12 10uM: CHEMBL1210085
ChEMBL19: CHEMBL1210085
PubChem: 49862906...5 total

ref: mol2, SDF, SMILES, flexibase
3.54,9.63,-56.14,2,6,1, 432.972, 8
hi: mol2, SDF, SMILES, flexibase
3.54,7.37,-12.14,1,6,0, 431.964, 8
58511327
 
#86

BindingDB.org: 50322988
ChEMBL12: CHEMBL1210084
ChEMBL12 10uM: CHEMBL1210084
ChEMBL19: CHEMBL1210084
PubChem: 49862905...5 total

ref: mol2, SDF, SMILES, flexibase
3.31,9.85,-50.67,2,6,1, 412.554, 8
hi: mol2, SDF, SMILES, flexibase
3.31,7.59,-10.48,1,6,0, 411.546, 8
58506426
 
#87

BindingDB.org: 50322989
ChEMBL12: CHEMBL1210083
ChEMBL12 10uM: CHEMBL1210083
ChEMBL19: CHEMBL1210083
PubChem: 49862904...6 total

ref: mol2, SDF, SMILES, flexibase
2.62,11.93,-62.56,2,8,1, 464.59, 9
mid: mol2, SDF, SMILES, flexibase
2.62,9.67,-15.27,1,8,0, 463.582, 9
lo: mol2, SDF, SMILES, flexibase
2.62,12.42,-94.46,3,8,2, 465.598, 9
58506740
 
#88

BindingDB.org: 50322990
ChEMBL12: CHEMBL1210082
ChEMBL12 10uM: CHEMBL1210082
ChEMBL19: CHEMBL1210082
PubChem: 49862903...5 total

ref: mol2, SDF, SMILES, flexibase
2.42,7.67,-59.36,4,6,1, 405.469, 6
hi: mol2, SDF, SMILES, flexibase
2.42,5.73,-15.6,3,6,0, 404.461, 6
15781296
 
#89

eMolecules: 16320853
Molport: MolPort-003-095-204
AKOS: AKOS002022187
Life Chemicals: F2048-0203
Mcule: MCULE-8803398706...9 total

ref: mol2, SDF, SMILES, flexibase
3.58,7.53,-15.21,1,5,0, 393.48, 6

Similar to: 15781298,
35129297
 
#90

PubChem: 42731278
ref: mol2, SDF, SMILES, flexibase
5.07,7.83,-8.36,0,6,0, 365.499, 11
15781294
 
#91

eMolecules: 16320851
Molport: MolPort-007-860-600
Mcule: MCULE-5591167290
PubChem: 20962938
AKOS (make-on-demand): AKOS002022186...7 total

ref: mol2, SDF, SMILES, flexibase
2.26,5.36,-16.1,1,6,0, 377.393, 6

Similar to: 15781292,
62213083
 
#92

BindingDB.org: 50322990
ChEMBL12: CHEMBL1210082
ChEMBL12 10uM: CHEMBL1210082
ChEMBL19: CHEMBL1210082
PubChem: 49862903...5 total

ref: mol2, SDF, SMILES, flexibase
2.42,7.57,-61.45,4,6,1, 405.469, 6
hi: mol2, SDF, SMILES, flexibase
2.42,5.5,-15.84,3,6,0, 404.461, 6
62212979
 
#93

BindingDB.org: 50322875
ChEMBL12: CHEMBL1210074
ChEMBL19: CHEMBL1210074
PubChem: 49862900
ref: mol2, SDF, SMILES, flexibase
3.44,5.76,-23.47,2,11,0, 513.454, 9
15781292
 
#94

eMolecules: 16320851
Molport: MolPort-007-860-600
Mcule: MCULE-5591167290
PubChem: 20962938
AKOS (make-on-demand): AKOS002022186...7 total

ref: mol2, SDF, SMILES, flexibase
2.26,5.26,-15.84,1,6,0, 377.393, 6

Similar to: 15781294,
15781290
 
#95

eMolecules: 16320849
Molport: MolPort-003-095-201
AKOS: AKOS002022085
Life Chemicals: F2048-0183
Mcule: MCULE-8422963960...9 total

ref: mol2, SDF, SMILES, flexibase
3.01,7.36,-16,1,5,0, 387.432, 6

Similar to: 15781272, 15781274, 15781288,
58575383
 
#96

BindingDB.org: 50322875
ChEMBL12: CHEMBL1210074
ChEMBL19: CHEMBL1210074
PubChem: 49862900
ref: mol2, SDF, SMILES, flexibase
3.44,5.7,-24.78,2,11,0, 513.454, 9
62212977
 
#97

BindingDB.org: 50322874
ChEMBL12: CHEMBL1210073
ChEMBL19: CHEMBL1210073
PubChem: 49862899
ref: mol2, SDF, SMILES, flexibase
3.62,8.34,-24.47,0,10,0, 512.466, 9
15781288
 
#98

eMolecules: 16320849
Molport: MolPort-003-095-201
AKOS: AKOS002022085
Life Chemicals: F2048-0183
Mcule: MCULE-8422963960...9 total

ref: mol2, SDF, SMILES, flexibase
3.01,7.26,-15.68,1,5,0, 387.432, 6

Similar to: 15781290, 15781272, 15781274,
11025655
 
#99

eMolecules: 16320847
Molport: MolPort-003-095-200
AKOS: AKOS002022084
Life Chemicals: F2048-0175
Mcule: MCULE-9747403186...9 total

ref: mol2, SDF, SMILES, flexibase
3.81,-2.5,-14.55,1,5,0, 466.328, 6
58506351
 
#100

BindingDB.org: 50322874
ChEMBL12: CHEMBL1210073
ChEMBL19: CHEMBL1210073
PubChem: 49862899
ref: mol2, SDF, SMILES, flexibase
3.62,8.28,-25.88,0,10,0, 512.466, 9

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 = 122 ) limit 0,100

Smiles were