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

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79494216
 
#1

eMolecules: 44213762, 49405765
Molport: MolPort-028-605-230, MolPort-023-297-926
IBScreen: STOCK7S-35254
Mcule: MCULE-5984678519, MCULE-4915842819
Vitas-M: STL314463...10 total

ref: mol2, SDF, SMILES, flexibase
2.48,10.99,-23.05,0,6,0, 420.557, 7
mid: mol2, SDF, SMILES, flexibase
2.48,13.18,-63.71,1,6,1, 421.565, 7
lo: mol2, SDF, SMILES, flexibase
2.48,11.34,-53.18,1,6,1, 421.565, 7
lo: mol2, SDF, SMILES, flexibase
2.48,13.54,-130.71,2,6,2, 422.573, 7
79494211
 
#2

eMolecules: 44213760
Molport: MolPort-023-297-925
IBScreen: STOCK7S-35253
Mcule: MCULE-8774319835
Vitas-M: STL314601...7 total

ref: mol2, SDF, SMILES, flexibase
1.06,5.8,-27.03,1,9,0, 393.403, 5
79494206
 
#3

eMolecules: 44213756
Molport: MolPort-023-297-923
IBScreen: STOCK7S-35251
Mcule: MCULE-1110289206
Vitas-M: STL246289...8 total

ref: mol2, SDF, SMILES, flexibase
1.12,6.24,-17.47,2,5,0, 327.771, 4
hi: mol2, SDF, SMILES, flexibase
2.42,6.08,-54.66,1,5,-1, 326.763, 4
lo: mol2, SDF, SMILES, flexibase
1.12,6.59,-38.49,3,5,1, 328.779, 4
79494201
 
#4

eMolecules: 44213754
Molport: MolPort-023-297-922
IBScreen: STOCK7S-35250
Mcule: MCULE-7906823940
Vitas-M: STL245522...8 total

ref: mol2, SDF, SMILES, flexibase
2.22,8.61,-16.99,1,5,0, 309.369, 6
79494195
 
#5

eMolecules: 46566905
Molport: MolPort-023-297-921
IBScreen: STOCK7S-35249
Mcule: MCULE-7233883248
Vitas-M: STL250368...8 total

ref: mol2, SDF, SMILES, flexibase
2.19,9.25,-15.68,0,6,0, 395.503, 5
mid: mol2, SDF, SMILES, flexibase
2.19,11.49,-52.89,1,6,1, 396.511, 5
79494191
 
#6

eMolecules: 44213750
Molport: MolPort-023-297-920
IBScreen: STOCK7S-35248
Mcule: MCULE-8730516854
Vitas-M: STL310629...7 total

ref: mol2, SDF, SMILES, flexibase
2.68,6.73,-30.13,1,6,0, 369.446, 3
79494186
 
#7

eMolecules: 44213748
Molport: MolPort-023-297-919
IBScreen: STOCK7S-35247
Mcule: MCULE-5093691281
Princeton BioMolecular Research: OSSL_864338...7 total

ref: mol2, SDF, SMILES, flexibase
3.31,11.03,-23,1,8,0, 427.94, 8
79494182
 
#8

eMolecules: 44213748
Molport: MolPort-023-297-919
IBScreen: STOCK7S-35247
Mcule: MCULE-5093691281
Princeton BioMolecular Research: OSSL_864338...7 total

ref: mol2, SDF, SMILES, flexibase
3.31,11.02,-23.1,1,8,0, 427.94, 8
79494176
 
#9

eMolecules: 44213746, 44237909
Molport: MolPort-023-297-918, MolPort-023-308-574
IBScreen: STOCK7S-35245
Mcule: MCULE-2251092969
Vitas-M: STL246387...10 total

ref: mol2, SDF, SMILES, flexibase
0.49,5.11,-48.84,3,6,1, 276.364, 7
mid: mol2, SDF, SMILES, flexibase
0.49,5.15,-46.38,3,6,1, 276.364, 7
79494170
 
#10

eMolecules: 44213744
Molport: MolPort-023-297-917
IBScreen: STOCK7S-35244
Mcule: MCULE-1003668463
Vitas-M: STL243154...7 total

ref: mol2, SDF, SMILES, flexibase
3.62,10.23,-17.27,0,7,0, 396.395, 6
79494167
 
#11

eMolecules: 44213744
Molport: MolPort-023-297-917
IBScreen: STOCK7S-35244
Mcule: MCULE-1003668463
Vitas-M: STL243154...7 total

ref: mol2, SDF, SMILES, flexibase
3.62,10.35,-16.47,0,7,0, 396.395, 6
79494162
 
#12

eMolecules: 44213744
Molport: MolPort-023-297-917
IBScreen: STOCK7S-35244
Mcule: MCULE-1003668463
Vitas-M: STL243154...7 total

ref: mol2, SDF, SMILES, flexibase
3.62,10.34,-16.42,0,7,0, 396.395, 6
79494157
 
#13

eMolecules: 44213744
Molport: MolPort-023-297-917
IBScreen: STOCK7S-35244
Mcule: MCULE-1003668463
Vitas-M: STL243154...7 total

ref: mol2, SDF, SMILES, flexibase
3.62,10.24,-17.25,0,7,0, 396.395, 6
79494152
 
#14

eMolecules: 44213742
Molport: MolPort-023-297-916
IBScreen: STOCK7S-35243
Mcule: MCULE-7063904440
Princeton BioMolecular Research: OSSL_864484...8 total

ref: mol2, SDF, SMILES, flexibase
3.31,8.83,-16.32,2,6,0, 376.46, 8
lo: mol2, SDF, SMILES, flexibase
3.31,9.29,-41.49,3,6,1, 377.468, 8
79494148
 
#15

eMolecules: 44213740
Molport: MolPort-027-850-667
IBScreen: STOCK7S-35242
Mcule: MCULE-2627947878
Vitas-M: STL317249...6 total

ref: mol2, SDF, SMILES, flexibase
4.65,2.93,-13.66,2,8,0, 419.437, 4
ref: mol2, SDF, SMILES, flexibase
4.19,5.48,-15.97,2,8,0, 419.437, 4
hi: mol2, SDF, SMILES, flexibase
4.19,6.26,-50.46,1,8,-1, 418.429, 4
hi: mol2, SDF, SMILES, flexibase
4.65,3.7,-48.5,1,8,-1, 418.429, 4
79494145
 
#16

eMolecules: 44213738
Molport: MolPort-023-297-914
IBScreen: STOCK7S-35241
Mcule: MCULE-5079125449
Princeton BioMolecular Research: OSSL_862529...8 total

ref: mol2, SDF, SMILES, flexibase
2.42,6.5,-21.47,1,7,0, 335.367, 4
79494140
 
#17

eMolecules: 44213736, 49404697
Molport: MolPort-023-297-912, MolPort-027-846-838
IBScreen: STOCK7S-35239
Mcule: MCULE-1139007801
Vitas-M: STL313127...9 total

ref: mol2, SDF, SMILES, flexibase
4.05,9.05,-10.94,1,5,0, 357.479, 6
79494136
 
#18

eMolecules: 44213734
Molport: MolPort-027-847-173
IBScreen: STOCK7S-35238
Mcule: MCULE-9986616160
Vitas-M: STL317980...6 total

ref: mol2, SDF, SMILES, flexibase
3.24,7.18,-7.17,1,4,0, 319.405, 3
ref: mol2, SDF, SMILES, flexibase
3.05,9.16,-7.43,1,4,0, 319.405, 3
79494131
 
#19

eMolecules: 44213734
Molport: MolPort-027-847-173
IBScreen: STOCK7S-35238
Mcule: MCULE-9986616160
Vitas-M: STL317980...6 total

ref: mol2, SDF, SMILES, flexibase
3.24,7.17,-7.26,1,4,0, 319.405, 3
ref: mol2, SDF, SMILES, flexibase
3.05,9.17,-7.18,1,4,0, 319.405, 3
79494127
 
#20

eMolecules: 44213732
Molport: MolPort-023-297-910
IBScreen: STOCK7S-35237
Mcule: MCULE-2989661749
Princeton BioMolecular Research: OSSL_863462...9 total

ref: mol2, SDF, SMILES, flexibase
1.87,8.13,-27.03,1,8,0, 362.393, 6
79494122
 
#21

eMolecules: 44213730
Molport: MolPort-027-850-782
IBScreen: STOCK7S-35236
Mcule: MCULE-1350940900
Vitas-M: STL315362...6 total

ref: mol2, SDF, SMILES, flexibase
4.48,0.15,-13.57,4,8,0, 405.41, 2
ref: mol2, SDF, SMILES, flexibase
4.03,2.72,-15.89,4,8,0, 405.41, 2
hi: mol2, SDF, SMILES, flexibase
4.48,0.91,-45.36,3,8,-1, 404.402, 2
lo: mol2, SDF, SMILES, flexibase
4.03,3.16,-38.6,5,8,1, 406.418, 2
79494118
 
#22

eMolecules: 44213728
Molport: MolPort-023-297-908
IBScreen: STOCK7S-35235
Mcule: MCULE-5894118257
Vitas-M: STL252155...7 total

ref: mol2, SDF, SMILES, flexibase
2.84,7.18,-15.02,0,8,0, 356.411, 4
79494114
 
#23

eMolecules: 44213726
Molport: MolPort-023-297-907
IBScreen: STOCK7S-35234
Mcule: MCULE-1672329081
Princeton BioMolecular Research: OSSL_862738...6 total

ref: mol2, SDF, SMILES, flexibase
-0.01,3.45,-17.38,1,8,0, 285.311, 3
79494110
 
#24

eMolecules: 44213724
Molport: MolPort-027-849-580
IBScreen: STOCK7S-35233
Mcule: MCULE-1676021008
Vitas-M: STL320011...6 total

ref: mol2, SDF, SMILES, flexibase
2.46,6.42,-12.51,1,6,0, 381.404, 5
ref: mol2, SDF, SMILES, flexibase
2.27,8.72,-12.25,1,6,0, 381.404, 5
79494107
 
#25

eMolecules: 44213724
Molport: MolPort-027-849-580
IBScreen: STOCK7S-35233
Mcule: MCULE-1676021008
Vitas-M: STL320011...6 total

ref: mol2, SDF, SMILES, flexibase
2.46,6.35,-12.71,1,6,0, 381.404, 5
ref: mol2, SDF, SMILES, flexibase
2.27,8.7,-12.94,1,6,0, 381.404, 5
79494103
 
#26

eMolecules: 207393687, 48557382
Molport: MolPort-023-297-905, MolPort-023-308-415
IBScreen: STOCK7S-35232
Mcule: MCULE-3450343823, MCULE-4152940719
Vitas-M: STL244676...12 total

ref: mol2, SDF, SMILES, flexibase
4.15,9.92,-11.34,2,6,0, 396.535, 7
79494098
 
#27

eMolecules: 44213720
Molport: MolPort-023-297-904
IBScreen: STOCK7S-35231
Mcule: MCULE-9737119635
Vitas-M: STL314801...7 total

ref: mol2, SDF, SMILES, flexibase
2.39,7.52,-16.71,1,6,0, 391.537, 7
79494094
 
#28

eMolecules: 44213718
Molport: MolPort-023-297-903
IBScreen: STOCK7S-35230
Mcule: MCULE-3550667249
Vitas-M: STL252129...7 total

ref: mol2, SDF, SMILES, flexibase
3.13,9.73,-11.45,1,7,0, 410.547, 7
79494090
 
#29

eMolecules: 44213716
Molport: MolPort-027-849-377
IBScreen: STOCK7S-35229
Mcule: MCULE-1594470880
Princeton BioMolecular Research: OSSL_863846...7 total

ref: mol2, SDF, SMILES, flexibase
3.44,7.09,-7.75,1,6,0, 360.435, 4
ref: mol2, SDF, SMILES, flexibase
2.52,7.29,-16.68,1,6,0, 360.435, 5
79494087
 
#30

eMolecules: 44213714
Molport: MolPort-023-297-901
IBScreen: STOCK7S-35228
Mcule: MCULE-6844164181
Princeton BioMolecular Research: OSSL_866157...8 total

ref: mol2, SDF, SMILES, flexibase
1.78,8.94,-12.77,1,7,0, 314.393, 3
79494083
 
#31

eMolecules: 44213714
Molport: MolPort-023-297-901
IBScreen: STOCK7S-35228
Mcule: MCULE-6844164181
Princeton BioMolecular Research: OSSL_866157...8 total

ref: mol2, SDF, SMILES, flexibase
1.78,8.92,-12.81,1,7,0, 314.393, 3
79494078
 
#32

eMolecules: 44213712, 49403980
Molport: MolPort-028-604-612, MolPort-023-297-900
IBScreen: STOCK7S-35227
Mcule: MCULE-8284792779, MCULE-6130923492
Vitas-M: STL312221...10 total

ref: mol2, SDF, SMILES, flexibase
0.16,4.37,-14.67,1,7,0, 295.32, 4
lo: mol2, SDF, SMILES, flexibase
0.16,4.86,-43.37,2,7,1, 296.328, 4
79494076
 
#33

eMolecules: 44238204, 44213710
Molport: MolPort-023-308-718
IBScreen: STOCK7S-35226
Mcule: MCULE-3116831934
Vitas-M: STL247872...8 total

ref: mol2, SDF, SMILES, flexibase
3.30,6.59,-9.43,1,6,0, 386.883, 3
ref: mol2, SDF, SMILES, flexibase
3.11,9.11,-8.67,1,6,0, 386.883, 3
79494073
 
#34

eMolecules: 44238204, 44213710
Molport: MolPort-023-308-718
IBScreen: STOCK7S-35226
Mcule: MCULE-3116831934
Vitas-M: STL247872...8 total

ref: mol2, SDF, SMILES, flexibase
3.30,6.49,-9.54,1,6,0, 386.883, 3
ref: mol2, SDF, SMILES, flexibase
3.11,9.26,-8.64,1,6,0, 386.883, 3
79494068
 
#35

eMolecules: 44213708
Molport: MolPort-028-604-302, MolPort-027-850-745
IBScreen: STOCK7S-35225
Vitas-M: STL311038
ref: mol2, SDF, SMILES, flexibase
2.02,3.88,-21.1,1,9,0, 426.52, 5
ref: mol2, SDF, SMILES, flexibase
1.09,4.71,-28.64,1,9,0, 426.52, 6
79494062
 
#36

eMolecules: 44213708
Molport: MolPort-028-604-302, MolPort-027-850-745
IBScreen: STOCK7S-35225
Vitas-M: STL311038
ref: mol2, SDF, SMILES, flexibase
2.02,3.86,-19.26,1,9,0, 426.52, 5
ref: mol2, SDF, SMILES, flexibase
1.09,4.7,-25.82,1,9,0, 426.52, 6
79494059
 
#37

eMolecules: 44213706
Molport: MolPort-023-297-897
IBScreen: STOCK7S-35224
Mcule: MCULE-3272983475
Princeton BioMolecular Research: OSSL_868929...8 total

ref: mol2, SDF, SMILES, flexibase
0.41,4.69,-18.13,0,6,0, 321.402, 2
79494056
 
#38

eMolecules: 44213704
Molport: MolPort-023-297-896
IBScreen: STOCK7S-35223
Mcule: MCULE-2066349842
Vitas-M: STL247311...8 total

ref: mol2, SDF, SMILES, flexibase
3.00,5.83,-14.64,2,6,0, 378.523, 4
79494052
 
#39

eMolecules: 44213704
Molport: MolPort-023-297-896
IBScreen: STOCK7S-35223
Mcule: MCULE-2066349842
Vitas-M: STL247311...8 total

ref: mol2, SDF, SMILES, flexibase
3.00,5.77,-14.69,2,6,0, 378.523, 4
79494047
 
#40

eMolecules: 44213702
Molport: MolPort-023-297-895
IBScreen: STOCK7S-35221
Mcule: MCULE-3001883468
Princeton BioMolecular Research: OSSL_863209...8 total

ref: mol2, SDF, SMILES, flexibase
3.69,10.31,-12.7,0,8,0, 461.566, 5
mid: mol2, SDF, SMILES, flexibase
3.69,10.33,-39.42,1,8,1, 462.574, 5
mid: mol2, SDF, SMILES, flexibase
3.69,12.69,-41.76,1,8,1, 462.574, 5
79494042
 
#41

eMolecules: 44213700
Molport: MolPort-027-849-603
IBScreen: STOCK7S-35220
Mcule: MCULE-7599969619
Vitas-M: STL249510...8 total

ref: mol2, SDF, SMILES, flexibase
2.00,1.21,-14.8,3,7,0, 336.351, 4
ref: mol2, SDF, SMILES, flexibase
1.81,3.92,-14.71,3,7,0, 336.351, 4
lo: mol2, SDF, SMILES, flexibase
1.81,4.37,-41.41,4,7,1, 337.359, 4
lo: mol2, SDF, SMILES, flexibase
2.00,1.67,-40.36,4,7,1, 337.359, 4
79494039
 
#42

eMolecules: 44213698
Molport: MolPort-023-297-893
IBScreen: STOCK7S-35219
Mcule: MCULE-5060607722
Vitas-M: STL311446...7 total

ref: mol2, SDF, SMILES, flexibase
1.46,9.18,-17.14,1,7,0, 388.475, 6
mid: mol2, SDF, SMILES, flexibase
1.46,11.39,-55.96,2,7,1, 389.483, 6
lo: mol2, SDF, SMILES, flexibase
1.46,11.85,-107.15,3,7,2, 390.491, 6
79494036
 
#43

eMolecules: 44213696
Molport: MolPort-023-297-892
IBScreen: STOCK7S-35218
Mcule: MCULE-9833163715
Vitas-M: STL318850...7 total

ref: mol2, SDF, SMILES, flexibase
1.98,7.05,-20.03,1,5,0, 309.369, 6
lo: mol2, SDF, SMILES, flexibase
1.98,7.4,-47.6,2,5,1, 310.377, 6
79494032
 
#44

eMolecules: 44213694
Molport: MolPort-027-850-678
IBScreen: STOCK7S-35217
Mcule: MCULE-9442532684
Vitas-M: STL319902...6 total

ref: mol2, SDF, SMILES, flexibase
2.71,6.21,-7.15,1,4,0, 305.378, 2
ref: mol2, SDF, SMILES, flexibase
2.52,8.18,-7.45,1,4,0, 305.378, 2
79494029
 
#45

eMolecules: 44213694
Molport: MolPort-027-850-678
IBScreen: STOCK7S-35217
Mcule: MCULE-9442532684
Vitas-M: STL319902...6 total

ref: mol2, SDF, SMILES, flexibase
2.71,6.24,-7.26,1,4,0, 305.378, 2
ref: mol2, SDF, SMILES, flexibase
2.52,8.25,-7.18,1,4,0, 305.378, 2
79494025
 
#46

eMolecules: 44213692
Molport: MolPort-023-297-890
IBScreen: STOCK7S-35216
Mcule: MCULE-1685244661
Vitas-M: STL244580...9 total

ref: mol2, SDF, SMILES, flexibase
4.15,7.97,-15.71,1,8,0, 451.914, 8
79494022
 
#47

eMolecules: 44213690
Molport: MolPort-023-297-889
IBScreen: STOCK7S-35215
Mcule: MCULE-3043429912
Princeton BioMolecular Research: OSSL_863218...7 total

ref: mol2, SDF, SMILES, flexibase
2.67,10.77,-41.81,1,7,1, 405.478, 4
mid: mol2, SDF, SMILES, flexibase
2.67,8.32,-13.51,0,7,0, 404.47, 4
79494015
 
#48

eMolecules: 44213686
Molport: MolPort-023-297-887
IBScreen: STOCK7S-35213
Mcule: MCULE-2983338097
Vitas-M: STL319368...7 total

ref: mol2, SDF, SMILES, flexibase
2.55,6.37,-24.93,2,7,0, 365.78, 3
79494012
 
#49

eMolecules: 44213684, 49402437
Molport: MolPort-028-604-102, MolPort-023-297-886, MolPort-027-848-575
IBScreen: STOCK7S-35212
Mcule: MCULE-7127462089
Princeton BioMolecular Research: OSSL_863938...11 total

ref: mol2, SDF, SMILES, flexibase
1.46,5.27,-24.38,1,7,0, 394.522, 3
79494008
 
#50

eMolecules: 44213684, 49402437
Molport: MolPort-028-604-102, MolPort-023-297-886, MolPort-027-848-575
IBScreen: STOCK7S-35212
Mcule: MCULE-7127462089
Princeton BioMolecular Research: OSSL_863938...11 total

ref: mol2, SDF, SMILES, flexibase
1.46,5.27,-24.07,1,7,0, 394.522, 3
79494003
 
#51

eMolecules: 44213682
Molport: MolPort-023-297-885
IBScreen: STOCK7S-35211
Princeton BioMolecular Research: OSSL_864206
Vitas-M: STL314686...6 total

ref: mol2, SDF, SMILES, flexibase
3.64,9.72,-18.12,2,7,0, 391.406, 7
mid: mol2, SDF, SMILES, flexibase
3.64,9.71,-13.25,2,7,0, 391.406, 7
hi: mol2, SDF, SMILES, flexibase
3.83,8.42,-44.78,1,7,-1, 390.398, 7
79493999
 
#52

eMolecules: 49405155, 44213680
Molport: MolPort-023-297-884, MolPort-027-850-475
IBScreen: STOCK7S-35210
Mcule: MCULE-3343474829
Princeton BioMolecular Research: OSSL_863673...9 total

ref: mol2, SDF, SMILES, flexibase
1.90,3.73,-22.28,2,9,0, 384.421, 7
79493996
 
#53

eMolecules: 44213678, 49404011
Molport: MolPort-028-604-626, MolPort-023-297-883
IBScreen: STOCK7S-35209
Mcule: MCULE-1607536317, MCULE-9055806590
Vitas-M: STL312272...10 total

ref: mol2, SDF, SMILES, flexibase
2.19,8.18,-16.41,1,8,0, 415.379, 7
79493993
 
#54

eMolecules: 44213676
Molport: MolPort-023-297-882, MolPort-027-847-847
IBScreen: STOCK7S-35208
Mcule: MCULE-4696945276
Vitas-M: STL247982...8 total

ref: mol2, SDF, SMILES, flexibase
2.28,5.89,-69.14,2,7,-1, 404.244, 5
79493988
 
#55

eMolecules: 44213674
Molport: MolPort-023-297-881
IBScreen: STOCK7S-35207
Mcule: MCULE-7318258733
Otava: 6666943...9 total

ref: mol2, SDF, SMILES, flexibase
0.56,3.63,-8.79,1,8,0, 336.44, 7
mid: mol2, SDF, SMILES, flexibase
0.56,5.9,-47.33,2,8,1, 337.448, 7
79493984
 
#56

eMolecules: 44213672
Molport: MolPort-023-297-880
IBScreen: STOCK7S-35206
Mcule: MCULE-9452680296
Vitas-M: STL314942...7 total

ref: mol2, SDF, SMILES, flexibase
3.36,11.53,-51.43,2,4,1, 366.46, 4
hi: mol2, SDF, SMILES, flexibase
3.36,9.29,-13.44,1,4,0, 365.452, 4
79493979
 
#57

eMolecules: 44213670, 46566715
Molport: MolPort-023-297-879, MolPort-023-308-900
IBScreen: STOCK7S-35205
Mcule: MCULE-5011997602
Princeton BioMolecular Research: OSSL_862672...11 total

ref: mol2, SDF, SMILES, flexibase
2.71,3.85,-16.34,1,8,0, 373.39, 6
79493974
 
#58

eMolecules: 44213666
Molport: MolPort-023-297-877
IBScreen: STOCK7S-35202
Mcule: MCULE-2745319603
Otava: 6667026...9 total

ref: mol2, SDF, SMILES, flexibase
3.45,10.35,-19.81,1,6,0, 430.589, 11
79493973
 
#59

eMolecules: 44213666
Molport: MolPort-023-297-877
IBScreen: STOCK7S-35202
Mcule: MCULE-2745319603
Otava: 6667026...9 total

ref: mol2, SDF, SMILES, flexibase
3.45,9.65,-13.18,1,6,0, 430.589, 11
79493967
 
#60

eMolecules: 44213664
Molport: MolPort-023-297-876
IBScreen: STOCK7S-35201
Mcule: MCULE-1906128363
Otava: 6667047...8 total

ref: mol2, SDF, SMILES, flexibase
1.42,5.99,-22.07,1,7,0, 349.774, 7
79493963
 
#61

eMolecules: 44213662, 44237347
Molport: MolPort-023-297-875, MolPort-023-308-305
IBScreen: STOCK7S-35200
Mcule: MCULE-5193881211
Vitas-M: STL243599...10 total

ref: mol2, SDF, SMILES, flexibase
1.06,4.19,-24.87,3,7,0, 323.356, 5
mid: mol2, SDF, SMILES, flexibase
1.06,4.25,-22.54,3,7,0, 323.356, 5
79493960
 
#62

eMolecules: 44213660
Molport: MolPort-027-850-461
IBScreen: STOCK7S-35199
Mcule: MCULE-5550440346
Vitas-M: STL309222...6 total

ref: mol2, SDF, SMILES, flexibase
2.43,6.31,-16.82,1,6,0, 381.404, 5
ref: mol2, SDF, SMILES, flexibase
2.25,8.67,-16.57,1,6,0, 381.404, 5
79493956
 
#63

eMolecules: 44213660
Molport: MolPort-027-850-461
IBScreen: STOCK7S-35199
Mcule: MCULE-5550440346
Vitas-M: STL309222...6 total

ref: mol2, SDF, SMILES, flexibase
2.43,6.34,-12.81,1,6,0, 381.404, 5
ref: mol2, SDF, SMILES, flexibase
2.25,8.69,-12.39,1,6,0, 381.404, 5
79493953
 
#64

eMolecules: 44213658
Molport: MolPort-023-297-873, MolPort-027-846-640
IBScreen: STOCK7S-35197
Mcule: MCULE-9204146969
Vitas-M: STL246949...8 total

ref: mol2, SDF, SMILES, flexibase
0.71,6.17,-21.66,1,6,0, 382.441, 3
79493951
 
#65

eMolecules: 44213658
Molport: MolPort-023-297-873, MolPort-027-846-640
IBScreen: STOCK7S-35197
Mcule: MCULE-9204146969
Vitas-M: STL246949...8 total

ref: mol2, SDF, SMILES, flexibase
0.71,6.15,-22.29,1,6,0, 382.441, 3
79493946
 
#66

eMolecules: 44213656
Molport: MolPort-023-297-872
IBScreen: STOCK7S-35196
Mcule: MCULE-9449318447
Vitas-M: STL314103...7 total

ref: mol2, SDF, SMILES, flexibase
0.32,5.03,-30.08,1,10,0, 456.499, 7
mid: mol2, SDF, SMILES, flexibase
0.32,7.25,-77.61,2,10,1, 457.507, 7
mid: mol2, SDF, SMILES, flexibase
0.00,4.02,-78.33,2,10,1, 457.507, 7
79493941
 
#67

eMolecules: 44213652
Molport: MolPort-023-297-871
IBScreen: STOCK7S-35194
Mcule: MCULE-2498336967
Vitas-M: STL249649...7 total

ref: mol2, SDF, SMILES, flexibase
-0.39,5.2,-29.2,1,9,0, 415.372, 5
mid: mol2, SDF, SMILES, flexibase
-0.39,2.4,-19.32,1,9,0, 415.372, 5
mid: mol2, SDF, SMILES, flexibase
-0.39,2.95,-40.51,0,9,-1, 414.364, 5
lo: mol2, SDF, SMILES, flexibase
-0.39,4.67,-60.96,2,9,1, 416.38, 5
lo: mol2, SDF, SMILES, flexibase
-0.39,7.48,-54.55,2,9,1, 416.38, 5
lo: mol2, SDF, SMILES, flexibase
-0.39,6.92,-127.26,3,9,2, 417.388, 5
79493938
 
#68

eMolecules: 46565149, 44213650
Molport: MolPort-023-308-440
IBScreen: STOCK7S-35193
Mcule: MCULE-5395824568
Princeton BioMolecular Research: OSSL_862816...8 total

ref: mol2, SDF, SMILES, flexibase
0.97,6.09,-20.52,2,7,0, 361.354, 3
ref: mol2, SDF, SMILES, flexibase
0.04,6.24,-19.48,2,7,0, 361.354, 4
hi: mol2, SDF, SMILES, flexibase
1.34,6,-42.58,1,7,-1, 360.346, 4
hi: mol2, SDF, SMILES, flexibase
2.27,5.7,-49.5,1,7,-1, 360.346, 3
79493934
 
#69

eMolecules: 44213648
Molport: MolPort-023-297-869
IBScreen: STOCK7S-35192
Mcule: MCULE-1473651910
Vitas-M: STL249136...8 total

ref: mol2, SDF, SMILES, flexibase
4.10,7.98,-13.79,2,4,0, 362.351, 7
79493932
 
#70

eMolecules: 44213646
Molport: MolPort-023-297-868
IBScreen: STOCK7S-35190
Mcule: MCULE-2320636709
Vitas-M: STL248703...7 total

ref: mol2, SDF, SMILES, flexibase
1.88,8.15,-22.36,1,6,0, 400.45, 5
hi: mol2, SDF, SMILES, flexibase
1.88,5.86,-42.8,0,6,-1, 399.442, 5
lo: mol2, SDF, SMILES, flexibase
1.88,7.55,-40.9,2,6,1, 401.458, 5
lo: mol2, SDF, SMILES, flexibase
1.88,10.42,-47.55,2,6,1, 401.458, 5
lo: mol2, SDF, SMILES, flexibase
1.88,9.86,-114.45,3,6,2, 402.466, 5
79493927
 
#71

eMolecules: 44213644
Molport: MolPort-023-297-867
IBScreen: STOCK7S-35189
Mcule: MCULE-8126623358
Princeton BioMolecular Research: OSSL_864439...8 total

ref: mol2, SDF, SMILES, flexibase
2.29,10.22,-18.44,1,6,0, 333.395, 5
79493923
 
#72

eMolecules: 44213642
Molport: MolPort-023-297-866
IBScreen: STOCK7S-35188
Mcule: MCULE-3798022751
Princeton BioMolecular Research: OSSL_862361...9 total

ref: mol2, SDF, SMILES, flexibase
2.17,4.97,-18,3,5,0, 305.337, 3
79493918
 
#73

eMolecules: 44213642
Molport: MolPort-023-297-866
IBScreen: STOCK7S-35188
Mcule: MCULE-3798022751
Princeton BioMolecular Research: OSSL_862361...9 total

ref: mol2, SDF, SMILES, flexibase
2.17,4.97,-17.83,3,5,0, 305.337, 3
79493915
 
#74

eMolecules: 44213640
Molport: MolPort-023-297-865
IBScreen: STOCK7S-35187
Mcule: MCULE-3036613069
Vitas-M: STL248316...8 total

ref: mol2, SDF, SMILES, flexibase
3.43,9.29,-16.09,1,4,0, 310.397, 3
79493912
 
#75

eMolecules: 44213638
Molport: MolPort-027-849-694
IBScreen: STOCK7S-35186
Mcule: MCULE-2139635402
Vitas-M: STL312371...6 total

ref: mol2, SDF, SMILES, flexibase
3.31,3.73,-23.21,2,8,0, 436.443, 3
ref: mol2, SDF, SMILES, flexibase
3.12,6.39,-24.12,2,8,0, 436.443, 3
79493908
 
#76

eMolecules: 44213636
Molport: MolPort-023-297-863
IBScreen: STOCK7S-35185
Mcule: MCULE-1123688064
Princeton BioMolecular Research: OSSL_864328...7 total

ref: mol2, SDF, SMILES, flexibase
1.64,5.64,-14.9,1,7,0, 357.801, 2
79493907
 
#77

eMolecules: 44213634
Molport: MolPort-027-849-591
IBScreen: STOCK7S-35184
Mcule: MCULE-1874083147
Vitas-M: STL247043...8 total

ref: mol2, SDF, SMILES, flexibase
2.69,3.42,-11.01,2,8,0, 353.382, 3
ref: mol2, SDF, SMILES, flexibase
2.23,6.03,-12.93,2,8,0, 353.382, 3
79493904
 
#78

eMolecules: 44213632
Molport: MolPort-023-297-861
IBScreen: STOCK7S-35183
Mcule: MCULE-7206105964
Vitas-M: STL309994...7 total

ref: mol2, SDF, SMILES, flexibase
4.13,7.2,-15.38,2,6,0, 366.808, 5
79493901
 
#79

eMolecules: 49409438, 44213630
Molport: MolPort-023-297-860, MolPort-027-851-012
IBScreen: STOCK7S-35182
Mcule: MCULE-1705351788
Princeton BioMolecular Research: OSSL_862596...12 total

ref: mol2, SDF, SMILES, flexibase
0.02,4.52,-27.15,2,8,0, 342.355, 5
79493898
 
#80

eMolecules: 44213628
Molport: MolPort-023-297-859
IBScreen: STOCK7S-35181
Mcule: MCULE-4699749925
Vitas-M: STL319791...6 total

ref: mol2, SDF, SMILES, flexibase
1.96,8.84,-54.21,2,4,1, 299.394, 3
hi: mol2, SDF, SMILES, flexibase
1.96,6.92,-14.2,1,4,0, 298.386, 3
79493896
 
#81

eMolecules: 44213628
Molport: MolPort-023-297-859
IBScreen: STOCK7S-35181
Mcule: MCULE-4699749925
Vitas-M: STL319791...6 total

ref: mol2, SDF, SMILES, flexibase
1.96,8.87,-53.59,2,4,1, 299.394, 3
hi: mol2, SDF, SMILES, flexibase
1.96,6.93,-13.7,1,4,0, 298.386, 3
79493893
 
#82

eMolecules: 44213626, 49408053
Molport: MolPort-023-297-858, MolPort-027-848-820
IBScreen: STOCK7S-35179
Mcule: MCULE-2278660030
Vitas-M: STL317416...9 total

ref: mol2, SDF, SMILES, flexibase
2.22,6.34,-25.73,1,7,0, 360.439, 6
79493888
 
#83

eMolecules: 44213624
Molport: MolPort-023-297-857
IBScreen: STOCK7S-35178
Mcule: MCULE-8013861256
Princeton BioMolecular Research: OSSL_862019...8 total

ref: mol2, SDF, SMILES, flexibase
2.09,7.67,-45.08,1,9,1, 441.508, 8
mid: mol2, SDF, SMILES, flexibase
2.09,5.4,-13.41,0,9,0, 440.5, 8
mid: mol2, SDF, SMILES, flexibase
2.09,7.8,-41.01,1,9,1, 441.508, 8
79493882
 
#84

eMolecules: 44213622, 49403418
Molport: MolPort-023-297-856, MolPort-027-848-988
IBScreen: STOCK7S-35177
Mcule: MCULE-6070215852
Princeton BioMolecular Research: OSSL_866008...10 total

ref: mol2, SDF, SMILES, flexibase
1.33,7.33,-23.82,2,7,0, 362.389, 4
79493878
 
#85

eMolecules: 44237698, 44213620
Molport: MolPort-023-308-473
IBScreen: STOCK7S-35176
Mcule: MCULE-5492630079
Vitas-M: STL245327...8 total

ref: mol2, SDF, SMILES, flexibase
3.27,2.65,-8.73,2,6,0, 372.494, 2
ref: mol2, SDF, SMILES, flexibase
3.09,5.06,-7.26,2,6,0, 372.494, 2
79493872
 
#86

eMolecules: 44237698, 44213620
Molport: MolPort-023-308-473
IBScreen: STOCK7S-35176
Mcule: MCULE-5492630079
Vitas-M: STL245327...8 total

ref: mol2, SDF, SMILES, flexibase
3.27,2.52,-10.46,2,6,0, 372.494, 2
ref: mol2, SDF, SMILES, flexibase
3.09,4.85,-9.44,2,6,0, 372.494, 2
79493869
 
#87

eMolecules: 44213618
Molport: MolPort-023-297-854
IBScreen: STOCK7S-35174
Mcule: MCULE-5420333824
Vitas-M: STL314770...6 total

ref: mol2, SDF, SMILES, flexibase
1.69,8.08,-31.34,1,9,0, 404.43, 7
79493866
 
#88

eMolecules: 44213614
Molport: MolPort-023-297-853
IBScreen: STOCK7S-35172
Mcule: MCULE-9318580965
Princeton BioMolecular Research: OSSL_863962...8 total

ref: mol2, SDF, SMILES, flexibase
4.17,6.98,-14.95,1,7,0, 399.472, 7
79493861
 
#89

eMolecules: 44213612
Molport: MolPort-027-849-551
IBScreen: STOCK7S-35171
Mcule: MCULE-3483047824
Princeton BioMolecular Research: OSSL_863747...7 total

ref: mol2, SDF, SMILES, flexibase
4.21,11.5,-18.16,1,7,0, 415.515, 6
ref: mol2, SDF, SMILES, flexibase
3.28,11.91,-31.72,1,7,0, 415.515, 7
79493855
 
#90

eMolecules: 44213610
Molport: MolPort-023-297-851, MolPort-027-849-751
IBScreen: STOCK7S-35170
Mcule: MCULE-2301724825
Vitas-M: STL243867...8 total

ref: mol2, SDF, SMILES, flexibase
1.62,2.29,-16.13,1,5,0, 320.414, 6
mid: mol2, SDF, SMILES, flexibase
1.62,3.39,-46.75,2,5,1, 321.422, 6
79493851
 
#91

eMolecules: 44213608
Molport: MolPort-023-297-850
IBScreen: STOCK7S-35169
Mcule: MCULE-5752434338
Vitas-M: STL310427...7 total

ref: mol2, SDF, SMILES, flexibase
2.40,9.17,-14.67,1,5,0, 338.455, 5
79493848
 
#92

eMolecules: 46564512, 44213604
Molport: MolPort-023-308-260
IBScreen: STOCK7S-35167
Mcule: MCULE-4892057572
Princeton BioMolecular Research: OSSL_862544...9 total

ref: mol2, SDF, SMILES, flexibase
5.22,10.62,-11.26,1,6,0, 422.506, 7
ref: mol2, SDF, SMILES, flexibase
4.29,11.44,-22.24,1,6,0, 422.506, 8
79493843
 
#93

eMolecules: 44213600
Molport: MolPort-023-297-847
IBScreen: STOCK7S-35165
Mcule: MCULE-3066768483
Princeton BioMolecular Research: OSSL_863526...9 total

ref: mol2, SDF, SMILES, flexibase
3.28,10.76,-18.72,0,7,0, 455.942, 6
mid: mol2, SDF, SMILES, flexibase
3.28,12.97,-57.18,1,7,1, 456.95, 6
79493840
 
#94

eMolecules: 44213598
Molport: MolPort-023-297-846
IBScreen: STOCK7S-35164
Mcule: MCULE-9678314969
Princeton BioMolecular Research: OSSL_863039...9 total

ref: mol2, SDF, SMILES, flexibase
2.53,9.88,-23.86,1,5,0, 318.38, 4
mid: mol2, SDF, SMILES, flexibase
2.53,10.35,-48.38,2,5,1, 319.388, 4
79493837
 
#95

eMolecules: 44213596
Molport: MolPort-023-297-845
Enamine: Z1407999724
IBScreen: STOCK7S-35163
Mcule: MCULE-8026975001...10 total

ref: mol2, SDF, SMILES, flexibase
0.97,6.1,-13.08,0,7,0, 309.329, 2
79493834
 
#96

eMolecules: 44213596
Molport: MolPort-023-297-845
Enamine: Z1407999724
IBScreen: STOCK7S-35163
Mcule: MCULE-8026975001...10 total

ref: mol2, SDF, SMILES, flexibase
0.97,6.13,-13.49,0,7,0, 309.329, 2
79493830
 
#97

eMolecules: 44213594
Molport: MolPort-023-297-844
IBScreen: STOCK7S-35162
Mcule: MCULE-4402295687
Vitas-M: STL248821...7 total

ref: mol2, SDF, SMILES, flexibase
1.77,6.37,-17.79,0,8,0, 333.402, 3
55230055
 
#98

eMolecules: 44213590, 44237950
Molport: MolPort-023-297-842, MolPort-023-308-594
IBScreen: STOCK7S-35160
Mcule: MCULE-3916133361
Princeton BioMolecular Research: OSSL_862776...11 total

ref: mol2, SDF, SMILES, flexibase
1.95,8.44,-24.45,2,7,0, 361.405, 5
mid: mol2, SDF, SMILES, flexibase
1.95,8.44,-26.13,2,7,0, 361.405, 5
lo: mol2, SDF, SMILES, flexibase
1.95,8.88,-46.42,3,7,1, 362.413, 5
79493824
 
#99

eMolecules: 44213588
Molport: MolPort-023-297-841, MolPort-027-848-077
IBScreen: STOCK7S-35159
Mcule: MCULE-7635811236
Vitas-M: STL320110...7 total

ref: mol2, SDF, SMILES, flexibase
0.68,7.56,-59.45,2,8,1, 474.603, 5
mid: mol2, SDF, SMILES, flexibase
0.68,5.31,-55.69,1,8,0, 473.595, 5
hi: mol2, SDF, SMILES, flexibase
0.68,3.01,-54.27,0,8,-1, 472.587, 5
79493820
 
#100

eMolecules: 44213588
Molport: MolPort-023-297-841, MolPort-027-848-077
IBScreen: STOCK7S-35159
Mcule: MCULE-7635811236
Vitas-M: STL320110...7 total

ref: mol2, SDF, SMILES, flexibase
0.68,7.61,-59.83,2,8,1, 474.603, 5
mid: mol2, SDF, SMILES, flexibase
0.68,5.34,-55.46,1,8,0, 473.595, 5
hi: mol2, SDF, SMILES, flexibase
0.68,3.06,-52.5,0,8,-1, 472.587, 5

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 = 123 ) limit 0,100

Smiles were