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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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34960802
 
#1

ChEMBL19: CHEMBL1878094
Kansas: 171572471
PubChem: 16059827
ref: mol2, SDF, SMILES, flexibase
3.66,11.8,-48.28,1,4,1, 381.471, 4
hi: mol2, SDF, SMILES, flexibase
3.66,8.93,-13.66,0,4,0, 380.463, 4

Similar to: 34961575, 34961628, 36388557, 36388559, 37867864, ... 12 in total.
96021590
 
#2

Kansas: 171572478
ref: mol2, SDF, SMILES, flexibase
9.21,18.1,-15.65,1,5,0, 607.548, 7
96021589
 
#3

Kansas: 171572478
ref: mol2, SDF, SMILES, flexibase
9.21,16.84,-17.59,1,5,0, 607.548, 7
8680264
 
#4

ChEMBL12: CHEMBL1707028, CHEMBL1431363
ChEMBL19: CHEMBL1431363, CHEMBL1707028
Collaborative Drug Discovery: 152039
Enamine (Depleted): Z56667744
Kansas: 171572188...8 total

ref: mol2, SDF, SMILES, flexibase
2.75,1.68,-52.82,0,5,-1, 343.178, 3
lo: mol2, SDF, SMILES, flexibase
2.68,3.82,-9.98,1,5,0, 344.186, 3
8680101
 
#5

ChEMBL12: CHEMBL1360004
ChEMBL19: CHEMBL1360004
Collaborative Drug Discovery: 186754
Kansas: 171572189
PubChem: 6094041...5 total

ref: mol2, SDF, SMILES, flexibase
3.12,2.47,-52.92,0,5,-1, 357.205, 3
lo: mol2, SDF, SMILES, flexibase
3.05,4.74,-10.66,1,5,0, 358.213, 3
8680102
 
#6

BindingDB.org: 96417
ChEMBL12: CHEMBL1534155
ChEMBL19: CHEMBL1534155
Collaborative Drug Discovery: 315633
Kansas: 171572218...6 total

ref: mol2, SDF, SMILES, flexibase
5.29,7.55,-63.34,0,5,-1, 404.467, 4
lo: mol2, SDF, SMILES, flexibase
5.22,9.69,-13.31,1,5,0, 405.475, 4

Similar to: 42272572,
8680103
 
#7

BindingDB.org: 77181
ChEMBL12: CHEMBL1301922
ChEMBL19: CHEMBL1301922
Collaborative Drug Discovery: 272828
Kansas: 171572219...6 total

ref: mol2, SDF, SMILES, flexibase
5.90,8.9,-60.5,0,5,-1, 430.505, 5
lo: mol2, SDF, SMILES, flexibase
5.84,11.16,-13.94,1,5,0, 431.513, 5

Similar to: 42272471, 42272572,
8680120
 
#8

BindingDB.org: 29651, 43815, 51346, 56860
ChEMBL12: CHEMBL1388722
ChEMBL19: CHEMBL1388722
Collaborative Drug Discovery: 161570
Kansas: 171572233...10 total

ref: mol2, SDF, SMILES, flexibase
4.01,9.72,-57.12,0,6,-1, 316.676, 2
mid: mol2, SDF, SMILES, flexibase
4.01,8.62,-12.67,1,6,0, 317.684, 2

Similar to: 33823402, 34961181, 39295277,
8680788
 
#9

BindingDB.org: 50199013
ChEMBL12: CHEMBL1591738, CHEMBL223453
ChEMBL19: CHEMBL1591738, CHEMBL223453
Collaborative Drug Discovery: 315558
Kansas: 171572238...8 total

ref: mol2, SDF, SMILES, flexibase
5.81,6.92,-42.32,2,7,-1, 511.746, 4
mid: mol2, SDF, SMILES, flexibase
5.81,5.59,-16.44,3,7,0, 512.754, 4
hi: mol2, SDF, SMILES, flexibase
5.81,7.91,-103.57,1,7,-2, 510.738, 4
hi: mol2, SDF, SMILES, flexibase
5.81,6.1,-43.9,2,7,-1, 511.746, 4

Similar to: 34961190,
36387187
 
#10

BindingDB.org: 68717
ChEMBL12: CHEMBL1343828
ChEMBL19: CHEMBL1343828
Collaborative Drug Discovery: 187316
Kansas: 171572239...7 total

ref: mol2, SDF, SMILES, flexibase
3.72,6.43,-47.21,1,7,-1, 332.675, 2
mid: mol2, SDF, SMILES, flexibase
3.72,5.45,-13.67,2,7,0, 333.683, 2
mid: mol2, SDF, SMILES, flexibase
3.72,6.22,-45.35,1,7,-1, 332.675, 2

Similar to: 8680123,
8680113
 
#11

ChEMBL12: CHEMBL1420609
ChEMBL19: CHEMBL1420609
Collaborative Drug Discovery: 168690
Kansas: 171572240
PubChem: 5314964...5 total

ref: mol2, SDF, SMILES, flexibase
3.11,6.46,-44.26,0,3,-1, 286.126, 1
8680176
 
#12

ChEMBL12: CHEMBL1460592
ChEMBL19: CHEMBL1460592
Collaborative Drug Discovery: 272535
Kansas: 171572253
PubChem: 16654935...5 total

ref: mol2, SDF, SMILES, flexibase
4.46,3.35,-15.86,0,8,0, 521.536, 10
8680175
 
#13

ChEMBL12: CHEMBL1460592
ChEMBL19: CHEMBL1460592, CHEMBL2132991
Collaborative Drug Discovery: 272535
Kansas: 171572254
PubChem: 53300812...8 total

ref: mol2, SDF, SMILES, flexibase
4.46,3.92,-15.61,0,8,0, 521.536, 10
8680260
 
#14

ChEMBL12: CHEMBL1389309
ChEMBL19: CHEMBL1389309
Collaborative Drug Discovery: 291486
Kansas: 171572385
PubChem: 6100349...5 total

ref: mol2, SDF, SMILES, flexibase
2.78,9.58,-53.87,2,6,1, 368.457, 7
hi: mol2, SDF, SMILES, flexibase
2.78,7.55,-14.55,1,6,0, 367.449, 7
8680261
 
#15

ChEMBL12: CHEMBL1440006
ChEMBL19: CHEMBL1440006
Collaborative Drug Discovery: 273389
Kansas: 171572386
PubChem: 6100460...5 total

ref: mol2, SDF, SMILES, flexibase
3.23,10.25,-53.31,2,6,1, 382.484, 7
hi: mol2, SDF, SMILES, flexibase
3.23,8.23,-14.68,1,6,0, 381.476, 7
8680262
 
#16

ChEMBL12: CHEMBL1412051
ChEMBL19: CHEMBL1412051
Collaborative Drug Discovery: 273322
Kansas: 171572388
PubChem: 6100461...5 total

ref: mol2, SDF, SMILES, flexibase
3.18,10.57,-56.52,2,6,1, 382.484, 7
hi: mol2, SDF, SMILES, flexibase
3.18,8.54,-13.87,1,6,0, 381.476, 7
8680263
 
#17

ChEMBL12: CHEMBL1446940
ChEMBL19: CHEMBL1446940
Collaborative Drug Discovery: 273180
Kansas: 171572390
PubChem: 6100468...5 total

ref: mol2, SDF, SMILES, flexibase
3.44,10.13,-58.03,2,6,1, 402.902, 7
hi: mol2, SDF, SMILES, flexibase
3.44,8.11,-15.45,1,6,0, 401.894, 7
8680078
 
#18

ChEMBL12: CHEMBL1541930
ChEMBL19: CHEMBL1541930
Collaborative Drug Discovery: 301660
Kansas: 171572392
PubChem: 6100492...5 total

ref: mol2, SDF, SMILES, flexibase
2.94,9.67,-57.4,2,6,1, 386.447, 7
hi: mol2, SDF, SMILES, flexibase
2.94,7.65,-14.15,1,6,0, 385.439, 7
8680079
 
#19

ChEMBL12: CHEMBL1443575
ChEMBL19: CHEMBL1443575
Collaborative Drug Discovery: 327450
Kansas: 171572394
PubChem: 6100507...5 total

ref: mol2, SDF, SMILES, flexibase
3.61,10.81,-53.14,2,6,1, 396.511, 7
hi: mol2, SDF, SMILES, flexibase
3.61,8.78,-14.65,1,6,0, 395.503, 7
8680080
 
#20

ChEMBL12: CHEMBL1486843
ChEMBL19: CHEMBL1486843
Collaborative Drug Discovery: 315384
Kansas: 171572396
PubChem: 6100511...5 total

ref: mol2, SDF, SMILES, flexibase
3.61,10.95,-55.6,2,6,1, 396.511, 7
hi: mol2, SDF, SMILES, flexibase
3.61,8.92,-13.88,1,6,0, 395.503, 7
8680082
 
#21

ChEMBL12: CHEMBL1331136
ChEMBL19: CHEMBL1331136
Collaborative Drug Discovery: 187425
Kansas: 171572398
PubChem: 9547743...5 total

ref: mol2, SDF, SMILES, flexibase
2.81,8.88,-55.99,2,7,1, 398.483, 8
hi: mol2, SDF, SMILES, flexibase
2.81,6.85,-18.16,1,7,0, 397.475, 8
8680081
 
#22

ChEMBL12: CHEMBL1415911
ChEMBL19: CHEMBL1415911
Collaborative Drug Discovery: 339459
Kansas: 171572399
PubChem: 9547744...5 total

ref: mol2, SDF, SMILES, flexibase
2.84,8.87,-54.89,2,7,1, 398.483, 8
hi: mol2, SDF, SMILES, flexibase
2.84,6.84,-15.29,1,7,0, 397.475, 8
8680083
 
#23

ChEMBL12: CHEMBL1323726
ChEMBL19: CHEMBL1323726
Collaborative Drug Discovery: 186930
Kansas: 171572401
PubChem: 9547746...5 total

ref: mol2, SDF, SMILES, flexibase
2.48,9.78,-52.37,2,6,1, 382.484, 8
hi: mol2, SDF, SMILES, flexibase
2.48,7.75,-13.09,1,6,0, 381.476, 8
8680084
 
#24

ChEMBL12: CHEMBL1572091
ChEMBL19: CHEMBL1572091
Collaborative Drug Discovery: 303483
Kansas: 171572402
PubChem: 9547747...5 total

ref: mol2, SDF, SMILES, flexibase
2.54,9.08,-53.79,2,7,1, 412.51, 9
hi: mol2, SDF, SMILES, flexibase
2.54,7.05,-14.28,1,7,0, 411.502, 9
8680085
 
#25

ChEMBL12: CHEMBL1517985
ChEMBL19: CHEMBL1517985
Collaborative Drug Discovery: 1528046
Kansas: 171572404
PubChem: 9547748...5 total

ref: mol2, SDF, SMILES, flexibase
4.79,9.51,-54.33,2,6,1, 374.505, 7
hi: mol2, SDF, SMILES, flexibase
4.79,7.48,-13.84,1,6,0, 373.497, 7
8680077
 
#26

ChEMBL12: CHEMBL1600803
ChEMBL19: CHEMBL1600803
Collaborative Drug Discovery: 269763
Kansas: 171572406
PubChem: 9547749...5 total

ref: mol2, SDF, SMILES, flexibase
2.57,8.72,-54.42,2,6,1, 374.486, 7
hi: mol2, SDF, SMILES, flexibase
2.57,6.69,-14.22,1,6,0, 373.478, 7
8680074
 
#27

ChEMBL12: CHEMBL1312009
ChEMBL19: CHEMBL1312009
Collaborative Drug Discovery: 339899
Kansas: 171572408
PubChem: 9547750...5 total

ref: mol2, SDF, SMILES, flexibase
3.65,10.59,-54.52,2,6,1, 436.454, 8
hi: mol2, SDF, SMILES, flexibase
3.65,8.57,-13.01,1,6,0, 435.446, 8
8686458
 
#28

ChEMBL12: CHEMBL1334764
ChEMBL19: CHEMBL1334764
Collaborative Drug Discovery: 187405
Kansas: 171572420
PubChem: 9547763...5 total

ref: mol2, SDF, SMILES, flexibase
4.86,8.67,-29.36,3,5,1, 387.459, 6
mid: mol2, SDF, SMILES, flexibase
4.86,8.35,-12.86,2,5,0, 386.451, 6
8686461
 
#29

ChEMBL12: CHEMBL1422042
ChEMBL19: CHEMBL1422042
Collaborative Drug Discovery: 269689
Kansas: 171572421
PubChem: 9547764...5 total

ref: mol2, SDF, SMILES, flexibase
7.12,13.51,-33.98,2,6,1, 505.594, 8
mid: mol2, SDF, SMILES, flexibase
7.12,13.19,-17.21,1,6,0, 504.586, 8

Similar to: 8680033,
8680034
 
#30

ChEMBL12: CHEMBL1348660
ChEMBL19: CHEMBL1348660
Collaborative Drug Discovery: 187444
Kansas: 171572422
PubChem: 9547765...5 total

ref: mol2, SDF, SMILES, flexibase
7.35,13.32,-38.5,2,6,1, 526.012, 8
mid: mol2, SDF, SMILES, flexibase
7.35,13,-18.62,1,6,0, 525.004, 8
8680033
 
#31

ChEMBL12: CHEMBL1407388
ChEMBL19: CHEMBL1407388
Collaborative Drug Discovery: 327090
Kansas: 171572423
PubChem: 9547766...5 total

ref: mol2, SDF, SMILES, flexibase
6.67,12.8,-37.97,2,6,1, 491.567, 8
mid: mol2, SDF, SMILES, flexibase
6.67,12.48,-19.67,1,6,0, 490.559, 8

Similar to: 8686461,
8686464
 
#32

ChEMBL12: CHEMBL1563920
ChEMBL19: CHEMBL1563920
Collaborative Drug Discovery: 269620
Kansas: 171572425
PubChem: 9547768...5 total

ref: mol2, SDF, SMILES, flexibase
6.73,12.11,-38.6,2,7,1, 521.593, 9
mid: mol2, SDF, SMILES, flexibase
6.73,11.79,-19.8,1,7,0, 520.585, 9
8686465
 
#33

ChEMBL12: CHEMBL1525055
ChEMBL19: CHEMBL1525055
Collaborative Drug Discovery: 187424
Kansas: 171572426
PubChem: 9547769...5 total

ref: mol2, SDF, SMILES, flexibase
5.44,11.04,-38.28,2,7,1, 492.555, 8
mid: mol2, SDF, SMILES, flexibase
5.44,10.72,-19.28,1,7,0, 491.547, 8
8680031
 
#34

ChEMBL12: CHEMBL1332927
ChEMBL19: CHEMBL1332927
Collaborative Drug Discovery: 313777
Kansas: 171572427
PubChem: 9547770...5 total

ref: mol2, SDF, SMILES, flexibase
5.00,9.71,-33.51,2,6,1, 429.496, 7
mid: mol2, SDF, SMILES, flexibase
5.00,9.38,-17.38,1,6,0, 428.488, 7
8680032
 
#35

ChEMBL12: CHEMBL1561328
ChEMBL19: CHEMBL1561328
Collaborative Drug Discovery: 273034
Kansas: 171572428
PubChem: 9547771...5 total

ref: mol2, SDF, SMILES, flexibase
6.08,11.18,-32.96,2,6,1, 457.55, 8
mid: mol2, SDF, SMILES, flexibase
6.08,10.86,-16.5,1,6,0, 456.542, 8
13111148
 
#36

ChEMBL12: CHEMBL1490278
ChEMBL19: CHEMBL1490278
Collaborative Drug Discovery: 187387
Kansas: 171572429
PubChem: 9547772...5 total

ref: mol2, SDF, SMILES, flexibase
4.12,9.7,-16.76,2,5,0, 404.853, 4
13111147
 
#37

BindingDB.org: 66323
ChEMBL12: CHEMBL1393195
ChEMBL19: CHEMBL1393195
Collaborative Drug Discovery: 303043
Kansas: 171572430...6 total

ref: mol2, SDF, SMILES, flexibase
3.55,9.61,-18.37,2,6,0, 413.477, 5
13111146
 
#38

ChEMBL12: CHEMBL1361989
ChEMBL19: CHEMBL1361989
Collaborative Drug Discovery: 187540
Kansas: 171572431
PubChem: 9547774...5 total

ref: mol2, SDF, SMILES, flexibase
3.44,9.17,-17.54,2,5,0, 370.408, 4

Similar to: 13814737,
13111145
 
#39

ChEMBL12: CHEMBL1359789
ChEMBL19: CHEMBL1359789
Collaborative Drug Discovery: 327632
Kansas: 171572432
PubChem: 9547776...5 total

ref: mol2, SDF, SMILES, flexibase
3.50,8.48,-18.11,2,6,0, 400.434, 5
5498734
 
#40

BindingDB.org: 50037445
ChEMBL12: CHEMBL325681
ChEMBL19: CHEMBL325681
ChemDB: 4946462
Collaborative Drug Discovery: 214927...8 total

ref: mol2, SDF, SMILES, flexibase
1.77,6.06,-17.45,2,5,0, 308.337, 3

Similar to: 38791909,
8680041
 
#41

ChemMol: 44001311, 2000141, 96700199
eMolecules: 478005
Molport: MolPort-020-001-951, MolPort-001-790-957
Scientific Exchange (make on demand): POD_18/0629
Acorn PharmaTech: ACN-S001358...62 total

ref: mol2, SDF, SMILES, flexibase
1.31,4.85,-13.06,1,2,0, 179.606, 0

Similar to: 34475669, 39236729,
5104776
 
#42

ChemMol: 44028200
eMolecules: 1885684
Molport: MolPort-015-116-133, MolPort-002-054-335
AK Scientific: Q998
AKOS: AKOS002336239...74 total

ref: mol2, SDF, SMILES, flexibase
1.31,4.84,-16.03,1,2,0, 179.606, 0

Similar to: 34403089, 34475669, 34951286, 40164085, ... 4 in total.
8626688
 
#43

eMolecules: 45480357, 24352558
Molport: MolPort-002-054-263, MolPort-007-598-018
AK Scientific: V4562
AKOS: AKOS002337273, AKOS001776845
Aldrich CPR: BBO000008|ALDRICH...50 total

ref: mol2, SDF, SMILES, flexibase
1.08,5,-15.9,1,2,0, 159.188, 0

Similar to: 32237502, 32237520, 32237525, 32253969, 32253970, ... 7 in total.
16697842
 
#44

ChemMol: 97300167, 96705869, 44027365, 44019621, 44003646, 30103955
eMolecules: 2727514
Acorn PharmaTech: ACN-000332, ACN-C000690, ACN-S003310
AK Scientific: X9874, 3205AB
AKOS: AKOS015852377...79 total

ref: mol2, SDF, SMILES, flexibase
0.28,3.56,-17.75,1,4,0, 205.213, 2
hi: mol2, SDF, SMILES, flexibase
2.68,8.98,-46.11,2,5,1, 356.49, 4

Similar to: 34626501, 34626503, 34626509, 34626511, 34626559, ... 8 in total.
433430
 
#45

eMolecules: 1885808, 2567607
Molport: MolPort-002-540-407, MolPort-002-054-382
Aldrich CPR: BBO000069|ALDRICH
Ark Pharm Building Blocks: AK-28823
Chembo Pharma: KB-249686...38 total

ref: mol2, SDF, SMILES, flexibase
1.75,5.42,-11.76,1,2,0, 193.633, 0

Similar to: 39221696,
8578366
 
#46

ChemMol: 44019211
eMolecules: 44863435, 12048624
AK Scientific: V3537, HTS004548
AKOS: AKOS002273171
Aldrich CPR: BBO000708|ALDRICH...60 total

ref: mol2, SDF, SMILES, flexibase
1.75,5.42,-14.73,1,2,0, 193.633, 0

Similar to: 33975471, 39280926, 40164077, 40164105, ... 4 in total.
5647149
 
#47

Tractus: TRA0008721
Alfa Chemistry (Depleted): ACM110802169
BioBlocks BB (Depleted): QU1275
ChEMBL12: CHEMBL15968
ChEMBL19: CHEMBL15968...12 total

ref: mol2, SDF, SMILES, flexibase
3.20,8.37,-10.4,1,2,0, 255.704, 1

Similar to: 38791917,
13111144
 
#48

Aldrich CPR: BBO000293|ALDRICH
Element Store BB: b2star-103914-44-9
Molport BB: MolPort-006-171-377
Sigma Aldrich (Building Blocks): BBO000293|ALDRICH
Tractus: TRA0004677...17 total

ref: mol2, SDF, SMILES, flexibase
1.71,7.92,-14.23,1,2,0, 239.249, 1

Similar to: 35874934, 38539025, 38791930,
8579163
 
#49

eMolecules: 1865270
AKOS: AKOS002349045
Aldrich CPR: BBO000290|ALDRICH
Chembo Pharma: KB-39120
IBScreen: STOCK3S-45585...32 total

ref: mol2, SDF, SMILES, flexibase
2.97,8.51,-13.76,1,2,0, 235.286, 1

Similar to: 13111140, 34027969, 39130387,
13124370
 
#50

ChemMol: 42305247
Tractus: TRA0087092
BindingDB.org: 50044969
BioBlocks BB (Depleted): QU1272
BOC Sciences BB (Depleted): 147197-81-7...13 total

ref: mol2, SDF, SMILES, flexibase
2.69,7.91,-10.35,1,2,0, 239.249, 1

Similar to: 13879116, 35874934, 38791913, 38791914, 38791916, ... 6 in total.
8680054
 
#51

AKOS BB (make-on-demand): AKOS015965682
BindingDB.org: 50385980
ChEMBL12: CHEMBL1353974
ChEMBL19: CHEMBL1353974
ChemDB: 7693559...9 total

ref: mol2, SDF, SMILES, flexibase
2.99,8.52,-13.46,1,2,0, 235.286, 1

Similar to: 34027969, 34573860, 35785467, 38218944, 39043103, ... 6 in total.
13879115
 
#52

ChEMBL19: CHEMBL1897078
Collaborative Drug Discovery: 195917
Kansas: 171572445
PubChem: 9547785, 67947403
SureChEMBL: SCHEMBL9874028...7 total

ref: mol2, SDF, SMILES, flexibase
3.65,9.04,-10.25,1,2,0, 269.731, 1

Similar to: 38791917,
13879114
 
#53

ChEMBL12: CHEMBL1489141
ChEMBL19: CHEMBL1489141
Collaborative Drug Discovery: 1436586
Kansas: 171572446
PubChem: 9547786...5 total

ref: mol2, SDF, SMILES, flexibase
3.65,9.04,-13.15,1,2,0, 269.731, 1

Similar to: 38791918, 8700567,
13111141
 
#54

ChEMBL12: CHEMBL1390279
ChEMBL19: CHEMBL1390279
Collaborative Drug Discovery: 327592
Kansas: 171572447
PubChem: 9547787...5 total

ref: mol2, SDF, SMILES, flexibase
2.16,8.6,-14.11,1,2,0, 253.276, 1

Similar to: 13111144, 35874934, 38539025, 38791916, 38791920, ... 7 in total.
13111140
 
#55

BindingDB.org: 49398
ChEMBL12: CHEMBL1494058
ChEMBL19: CHEMBL1494058
Collaborative Drug Discovery: 1414290, 291573
Kansas: 171572448...7 total

ref: mol2, SDF, SMILES, flexibase
3.42,9.19,-13.58,1,2,0, 249.313, 1

Similar to: 34027969, 35785467, 8579163,
13111139
 
#56

ChEMBL12: CHEMBL1464448
ChEMBL19: CHEMBL1464448
Collaborative Drug Discovery: 273245
Kansas: 171572449
PubChem: 9547789...5 total

ref: mol2, SDF, SMILES, flexibase
3.03,7.83,-16.19,1,3,0, 265.312, 2

Similar to: 32265411, 38791922, 8649323,
13111138
 
#57

ChEMBL12: CHEMBL1350903
ChEMBL19: CHEMBL1350903
Collaborative Drug Discovery: 151853
Kansas: 171572450
PubChem: 9547790...5 total

ref: mol2, SDF, SMILES, flexibase
2.62,7.74,-14.69,1,4,0, 295.338, 3

Similar to: 34400194, 38791923, 5503106,
13879116
 
#58

ChEMBL12: CHEMBL1385197
ChEMBL19: CHEMBL1385197
Collaborative Drug Discovery: 313731
Kansas: 171572451
PubChem: 67947591...8 total

ref: mol2, SDF, SMILES, flexibase
3.13,8.59,-10.28,1,2,0, 253.276, 1

Similar to: 35874934, 38791913, 38791914, 38791916, 38791925, ... 6 in total.
8680046
 
#59

eMolecules: 11323493
Molport: MolPort-003-804-831
AKOS: AKOS001773828
Chembo Pharma: KB-303357
Mcule: MCULE-3613916323...16 total

ref: mol2, SDF, SMILES, flexibase
2.60,7.17,-14.5,1,3,0, 251.285, 2

Similar to: 34318266, 39043103,
13111136
 
#60

ChEMBL12: CHEMBL1416947
ChEMBL19: CHEMBL1416947
Collaborative Drug Discovery: 272827
Kansas: 171572453
PubChem: 9547804...5 total

ref: mol2, SDF, SMILES, flexibase
1.77,7.24,-15.27,1,3,0, 269.275, 2
13111135
 
#61

ChEMBL12: CHEMBL1455992
ChEMBL19: CHEMBL1455992
Collaborative Drug Discovery: 273248
Kansas: 171572454
PubChem: 9547805...6 total

ref: mol2, SDF, SMILES, flexibase
3.03,7.83,-14.69,1,3,0, 265.312, 2

Similar to: 39043103, 39130387,
5503234
 
#62

BindingDB.org: 50041132
ChEMBL12: CHEMBL14284
ChEMBL19: CHEMBL14284
ChemDB: 4945718
Collaborative Drug Discovery: 156892...8 total

ref: mol2, SDF, SMILES, flexibase
2.63,6.46,-17.19,1,4,0, 281.311, 3

Similar to: 32265411, 38791922,
13111134
 
#63

ChEMBL12: CHEMBL1300507
ChEMBL19: CHEMBL1300507
Collaborative Drug Discovery: 272465
Kansas: 171572456
PubChem: 9547806...5 total

ref: mol2, SDF, SMILES, flexibase
2.22,6.39,-15.84,1,5,0, 311.337, 4

Similar to: 34400194,
13111133
 
#64

ChEMBL12: CHEMBL1568923
ChEMBL19: CHEMBL1568923
Collaborative Drug Discovery: 151782
Kansas: 171572457
PubChem: 9547807...5 total

ref: mol2, SDF, SMILES, flexibase
2.69,7.91,-15.58,1,2,0, 239.249, 1

Similar to: 34318267, 34318268, 38791929, 38791930, ... 4 in total.
13111132
 
#65

ChEMBL12: CHEMBL1317996
ChEMBL19: CHEMBL1317996
Collaborative Drug Discovery: 303042
Kansas: 171572458
PubChem: 9547812...5 total

ref: mol2, SDF, SMILES, flexibase
3.11,8.58,-15.75,1,2,0, 253.276, 1

Similar to: 34318268, 38791930,
13111131
 
#66

ChEMBL12: CHEMBL1303910
ChEMBL19: CHEMBL1303910
Collaborative Drug Discovery: 339338
Kansas: 171572459
PubChem: 9547813...5 total

ref: mol2, SDF, SMILES, flexibase
2.72,7.22,-18.61,1,3,0, 269.275, 2

Similar to: 39123931,
13111130
 
#67

BindingDB.org: 75465
ChEMBL12: CHEMBL1340000
ChEMBL19: CHEMBL1340000
Collaborative Drug Discovery: 186740
Kansas: 171572460...6 total

ref: mol2, SDF, SMILES, flexibase
2.31,7.14,-16.93,1,4,0, 299.301, 3
13111129
 
#68

ChEMBL12: CHEMBL1417801
ChEMBL19: CHEMBL1417801
Collaborative Drug Discovery: 156551
Kansas: 171572461
PubChem: 9547816...5 total

ref: mol2, SDF, SMILES, flexibase
2.80,8.01,-11.61,1,2,0, 257.239, 1

Similar to: 34318265, 34318269, 38791931, 38791932, 38791934, ... 6 in total.
8680152
 
#69

ChEMBL12: CHEMBL1456069
ChEMBL19: CHEMBL1456069
Collaborative Drug Discovery: 269692
Kansas: 171572462
PubChem: 16654933...5 total

ref: mol2, SDF, SMILES, flexibase
3.19,-1.66,-8.37,0,5,0, 268.272, 3
8680151
 
#70

ChEMBL12: CHEMBL1456069
ChEMBL19: CHEMBL1456069
Collaborative Drug Discovery: 269692
Kansas: 171572462
PubChem: 25010934...6 total

ref: mol2, SDF, SMILES, flexibase
3.19,-1.55,-8.46,0,5,0, 268.272, 3
8680154
 
#71

ChEMBL12: CHEMBL1361870
ChEMBL19: CHEMBL1361870
Collaborative Drug Discovery: 1528044
Kansas: 171572463
PubChem: 9547832...5 total

ref: mol2, SDF, SMILES, flexibase
4.81,8.77,-32.7,1,2,1, 307.2, 2
hi: mol2, SDF, SMILES, flexibase
4.81,7.47,-3.31,0,2,0, 306.192, 2

Similar to: 38791947, 38791948, 38791949, 38791950, ... 5 in total.
8680153
 
#72

ChEMBL12: CHEMBL1361870
ChEMBL19: CHEMBL1361870
Collaborative Drug Discovery: 1528044
Kansas: 171572463
PubChem: 9547832...6 total

ref: mol2, SDF, SMILES, flexibase
4.81,8.78,-32.75,1,2,1, 307.2, 2
hi: mol2, SDF, SMILES, flexibase
4.81,7.47,-3.33,0,2,0, 306.192, 2

Similar to: 8680154, 38791947, 38791948, 38791949, 38791950, ... 7 in total.
8680156
 
#73

ChEMBL12: CHEMBL1610348
ChEMBL19: CHEMBL1610348
Collaborative Drug Discovery: 161652
Kansas: 171572464
PubChem: 16654934...5 total

ref: mol2, SDF, SMILES, flexibase
3.46,8.44,-43.39,1,5,1, 283.307, 3
8680155
 
#74

ChEMBL12: CHEMBL1610348
ChEMBL19: CHEMBL1610348
Collaborative Drug Discovery: 161652
Kansas: 171572464
PubChem: 25010942...6 total

ref: mol2, SDF, SMILES, flexibase
3.46,8.45,-43.46,1,5,1, 283.307, 3
34960800
 
#75

ChEMBL19: CHEMBL1878094
Kansas: 171572471
PubChem: 44601483, 16059827, 53356608
ref: mol2, SDF, SMILES, flexibase
3.66,11.3,-41.21,1,4,1, 381.471, 4
hi: mol2, SDF, SMILES, flexibase
3.66,8.78,-8.17,0,4,0, 380.463, 4

Similar to: 34960802, 34961575, 34961628, 36388557, 36388559, ... 12 in total.
61945346
 
#76

ChEMBL19: CHEMBL1878094
Kansas: 171572471
PubChem: 53356608
ref: mol2, SDF, SMILES, flexibase
3.66,11.49,-39.72,1,4,1, 381.471, 4
hi: mol2, SDF, SMILES, flexibase
3.66,8.78,-9.15,0,4,0, 380.463, 4

Similar to: 34960800, 34960802,
61945343
 
#77

ChEMBL19: CHEMBL1878094
Kansas: 171572471
PubChem: 53356608
ref: mol2, SDF, SMILES, flexibase
3.66,12.1,-46.12,1,4,1, 381.471, 4
hi: mol2, SDF, SMILES, flexibase
3.66,9.6,-11.97,0,4,0, 380.463, 4

Similar to: 34960800, 34960802,
34960809
 
#78

ChEMBL12: CHEMBL1555074, CHEMBL1710574
ChEMBL19: CHEMBL1555074, CHEMBL1710574
Kansas: 171572476
PubChem: 16059833, 44601482, 17756933
ref: mol2, SDF, SMILES, flexibase
4.37,13.07,-40.15,1,4,1, 397.514, 6
hi: mol2, SDF, SMILES, flexibase
4.37,10.95,-10.59,0,4,0, 396.506, 6

Similar to: 18101164,
18101164
 
#79

ChEMBL12: CHEMBL1555074, CHEMBL1710574
ChEMBL19: CHEMBL1555074, CHEMBL1710574
Kansas: 171572476
PubChem: 16059833, 44601482, 17756933
ref: mol2, SDF, SMILES, flexibase
4.37,11.77,-34.64,1,4,1, 397.514, 6
hi: mol2, SDF, SMILES, flexibase
4.37,10.05,-13.89,0,4,0, 396.506, 6

Similar to: 34960809,
13813362
 
#80

ChEMBL19: CHEMBL1899861
Kansas: 171572487
PubChem: 16059875, 68573201
SureChEMBL: SCHEMBL3264452
ref: mol2, SDF, SMILES, flexibase
3.00,11.08,-67.84,0,4,-1, 353.225, 3
lo: mol2, SDF, SMILES, flexibase
3.00,9.12,-15.24,1,4,0, 354.233, 3
13813347
 
#81

ChEMBL19: CHEMBL1867245
Kansas: 171572500
PubChem: 16059901, 17756802
ref: mol2, SDF, SMILES, flexibase
3.06,7.94,-56.39,2,4,1, 329.464, 4
13813343
 
#82

ChEMBL19: CHEMBL1867245
Kansas: 171572500
PubChem: 17756802
ref: mol2, SDF, SMILES, flexibase
3.06,8.12,-58.4,2,4,1, 329.464, 4
13813519
 
#83

ChEMBL19: CHEMBL2132820
Kansas: 171572502
PubChem: 16059904, 17756819
ref: mol2, SDF, SMILES, flexibase
2.76,8.48,-43.51,1,3,1, 277.432, 1
13813516
 
#84

ChEMBL19: CHEMBL2132820
Kansas: 171572502
PubChem: 17756819
ref: mol2, SDF, SMILES, flexibase
2.76,8.87,-44.94,1,3,1, 277.432, 1
38140537
 
#85

ChEMBL12: CHEMBL1526184
ChEMBL19: CHEMBL1526184
Kansas: 171572626
PubChem: 16060006
ref: mol2, SDF, SMILES, flexibase
5.29,12.74,-14.88,0,9,0, 535.354, 5
38140539
 
#86

ChEMBL12: CHEMBL1325005
ChEMBL19: CHEMBL1325005
Kansas: 171572631
PubChem: 16060012
ref: mol2, SDF, SMILES, flexibase
5.72,13.41,-14.84,0,9,0, 549.381, 5
38140551
 
#87

ChEMBL12: CHEMBL1473172
ChEMBL19: CHEMBL1473172
Kansas: 171572637
PubChem: 16060018
ref: mol2, SDF, SMILES, flexibase
5.95,13.25,-13.99,0,9,0, 569.799, 5
38140552
 
#88

ChEMBL12: CHEMBL1515432
ChEMBL19: CHEMBL1515432
Kansas: 171572643
PubChem: 16060024
ref: mol2, SDF, SMILES, flexibase
5.46,12.78,-14.8,0,9,0, 553.344, 5
13813790
 
#89

ChEMBL12: CHEMBL1522437
ChEMBL19: CHEMBL1522437
Kansas: 171572648
PubChem: 16060030
ref: mol2, SDF, SMILES, flexibase
4.48,12.12,-16.1,0,9,0, 456.458, 5
13813674
 
#90

ChEMBL12: CHEMBL1434725
ChEMBL19: CHEMBL1434725
Kansas: 171572654
PubChem: 16060036
ref: mol2, SDF, SMILES, flexibase
4.91,12.79,-16.06,0,9,0, 470.485, 5
8801908
 
#91

ChEMBL12: CHEMBL1332355
ChEMBL19: CHEMBL1332355
Collaborative Drug Discovery: 169425
Kansas: 171572659
PubChem: 16060042...5 total

ref: mol2, SDF, SMILES, flexibase
5.14,12.65,-16.79,0,9,0, 490.903, 5
13813439
 
#92

ChEMBL12: CHEMBL1394745
ChEMBL19: CHEMBL1394745
Kansas: 171572665
PubChem: 16060048
ref: mol2, SDF, SMILES, flexibase
4.65,12.21,-15.9,0,9,0, 474.448, 5
13661085
 
#93

ChEMBL12: CHEMBL1454741
ChEMBL19: CHEMBL1454741
Collaborative Drug Discovery: 1490025, 302924
Kansas: 171572763
PubChem: 16060191...7 total

ref: mol2, SDF, SMILES, flexibase
-0.19,5,-45.95,0,5,-1, 280.325, 2
13661086
 
#94

ChEMBL12: CHEMBL1454741
ChEMBL19: CHEMBL1454741
Collaborative Drug Discovery: 1490025, 302924
Kansas: 171572763
PubChem: 16746550...6 total

ref: mol2, SDF, SMILES, flexibase
-0.19,5.06,-52.07,0,5,-1, 280.325, 2
12466718
 
#95

ChEMBL19: CHEMBL1866717
Collaborative Drug Discovery: 303441
Kansas: 171573540, 171572800
PubChem: 16060240
ref: mol2, SDF, SMILES, flexibase
0.59,4.8,-45.95,2,4,1, 249.334, 4
hi: mol2, SDF, SMILES, flexibase
0.59,2.78,-8,1,4,0, 248.326, 4

Similar to: 39122154,
13659706
 
#96

BindingDB.org: 80531
ChEMBL12: CHEMBL1526949
ChEMBL19: CHEMBL1526949
Collaborative Drug Discovery: 291589, 1486007
Kansas: 171572801...7 total

ref: mol2, SDF, SMILES, flexibase
1.70,6.92,-45.55,2,4,1, 291.415, 5
hi: mol2, SDF, SMILES, flexibase
1.70,4.89,-7.65,1,4,0, 290.407, 5
13659704
 
#97

BindingDB.org: 80531
ChEMBL12: CHEMBL1526949
ChEMBL19: CHEMBL1526949
Collaborative Drug Discovery: 291589, 1486007
Kansas: 171572801...8 total

ref: mol2, SDF, SMILES, flexibase
1.70,7.01,-45.35,2,4,1, 291.415, 5
hi: mol2, SDF, SMILES, flexibase
1.70,5.01,-7.58,1,4,0, 290.407, 5
8680100
 
#98

ChEMBL12: CHEMBL1321832
ChEMBL19: CHEMBL1321832
Collaborative Drug Discovery: 151721
Kansas: 171572174
PubChem: 5701804...5 total

ref: mol2, SDF, SMILES, flexibase
4.55,9.01,-9.44,1,3,0, 295.313, 3

Similar to: 6301376,
7944821
 
#99

BindingDB.org: 76392
ChEMBL12: CHEMBL1459215
ChEMBL19: CHEMBL1459215
Collaborative Drug Discovery: 291577
Kansas: 171572175...6 total

ref: mol2, SDF, SMILES, flexibase
4.77,8.89,-10.17,1,3,0, 315.731, 3

Similar to: 7950458, 7953101, 33809597,
2876283
 
#100

eMolecules: 2502840
Molport: MolPort-002-289-881
ChemBridge: 7957362
Mcule: MCULE-1806941912
ChEMBL12: CHEMBL1582071...13 total

ref: mol2, SDF, SMILES, flexibase
4.99,9.35,-11.33,1,3,0, 349.283, 4

Similar to: 4542045, 39749547,

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 = 799 ) limit 0,100

Smiles were