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ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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98185855
 
#1

BindingDB.org: 137245
SureChEMBL: SCHEMBL13277211
ref: mol2, SDF, SMILES, flexibase
2.30,6.39,-21.33,2,8,0, 456.518, 5
98185854
 
#2

SureChEMBL: SCHEMBL13277210
ref: mol2, SDF, SMILES, flexibase
4.17,12.5,-20.01,2,7,0, 467.573, 6
98185853
 
#3

BindingDB.org: 137287, 137283
SureChEMBL: SCHEMBL13455279, SCHEMBL13277209
ref: mol2, SDF, SMILES, flexibase
2.72,8.6,-22.28,2,8,0, 474.561, 4
98185852
 
#4

SureChEMBL: SCHEMBL13277208
ref: mol2, SDF, SMILES, flexibase
2.74,13.11,-58.6,0,9,-1, 518.585, 7
98185851
 
#5

SureChEMBL: SCHEMBL13277206
ref: mol2, SDF, SMILES, flexibase
3.32,10.31,-19.96,3,9,0, 471.565, 7
mid: mol2, SDF, SMILES, flexibase
3.32,10.1,-19.18,3,9,0, 471.565, 7
lo: mol2, SDF, SMILES, flexibase
3.32,10.77,-55.22,4,9,1, 472.573, 7
lo: mol2, SDF, SMILES, flexibase
3.32,10.57,-50.42,4,9,1, 472.573, 7
98185850
 
#6

BindingDB.org: 137294
SureChEMBL: SCHEMBL13277205
ref: mol2, SDF, SMILES, flexibase
2.79,10.68,-17.23,2,8,0, 482.588, 6
lo: mol2, SDF, SMILES, flexibase
2.79,11.15,-51.88,3,8,1, 483.596, 6
98185849
 
#7

SureChEMBL: SCHEMBL13277202
ref: mol2, SDF, SMILES, flexibase
2.29,5.74,-37.06,2,3,1, 275.416, 2
lo: mol2, SDF, SMILES, flexibase
2.29,7.57,-90.95,3,3,2, 276.424, 2
98185848
 
#8

SureChEMBL: SCHEMBL13277201
ref: mol2, SDF, SMILES, flexibase
1.48,4.09,-44.27,2,4,1, 336.403, 3
98185847
 
#9

SureChEMBL: SCHEMBL13277201
ref: mol2, SDF, SMILES, flexibase
1.48,4.09,-44.26,2,4,1, 336.403, 3
98185846
 
#10

SureChEMBL: SCHEMBL13277198
ref: mol2, SDF, SMILES, flexibase
3.79,14.95,-17.54,2,9,0, 478.663, 14
lo: mol2, SDF, SMILES, flexibase
3.79,15.4,-49.6,3,9,1, 479.671, 14
lo: mol2, SDF, SMILES, flexibase
3.79,14.05,-47.15,3,9,1, 479.671, 14
98185845
 
#11

SureChEMBL: SCHEMBL13277196
ref: mol2, SDF, SMILES, flexibase
3.92,12.97,-10.98,2,9,0, 478.663, 15
lo: mol2, SDF, SMILES, flexibase
3.92,13.46,-40.93,3,9,1, 479.671, 15
98185844
 
#12

SureChEMBL: SCHEMBL13277195
ref: mol2, SDF, SMILES, flexibase
5.43,7.98,-8.54,3,5,0, 428.654, 19
98185843
 
#13

SureChEMBL: SCHEMBL13277195
ref: mol2, SDF, SMILES, flexibase
5.43,7.84,-8.3,3,5,0, 428.654, 19
98185842
 
#14

SureChEMBL: SCHEMBL13277195
ref: mol2, SDF, SMILES, flexibase
5.43,7.98,-8.54,3,5,0, 428.654, 19
98185841
 
#15

SureChEMBL: SCHEMBL13277195
ref: mol2, SDF, SMILES, flexibase
5.43,7.84,-8.33,3,5,0, 428.654, 19
98185840
 
#16

BindingDB.org: 137296
SureChEMBL: SCHEMBL13277194
ref: mol2, SDF, SMILES, flexibase
3.07,10.65,-25.48,1,8,0, 488.588, 4
98185839
 
#17

BindingDB.org: 137296
SureChEMBL: SCHEMBL13277194
ref: mol2, SDF, SMILES, flexibase
3.07,10.72,-21.1,1,8,0, 488.588, 4
98185838
 
#18

SureChEMBL: SCHEMBL13277192
ref: mol2, SDF, SMILES, flexibase
4.87,8.75,-11.12,4,6,0, 458.68, 20
98185837
 
#19

SureChEMBL: SCHEMBL13277192
ref: mol2, SDF, SMILES, flexibase
4.87,8.73,-11.05,4,6,0, 458.68, 20
98185836
 
#20

SureChEMBL: SCHEMBL13277192
ref: mol2, SDF, SMILES, flexibase
4.87,8.74,-10.98,4,6,0, 458.68, 20
98185835
 
#21

SureChEMBL: SCHEMBL13277192
ref: mol2, SDF, SMILES, flexibase
4.87,8.74,-10.95,4,6,0, 458.68, 20
98185834
 
#22

SureChEMBL: SCHEMBL12492608, SCHEMBL13277190
ref: mol2, SDF, SMILES, flexibase
3.63,13.26,-11.19,0,7,0, 438.572, 4
98185833
 
#23

SureChEMBL: SCHEMBL13277187
ref: mol2, SDF, SMILES, flexibase
4.01,5.16,-9.1,4,5,0, 388.589, 17
98185832
 
#24

SureChEMBL: SCHEMBL13277187
ref: mol2, SDF, SMILES, flexibase
4.01,5.17,-8.99,4,5,0, 388.589, 17
98185831
 
#25

SureChEMBL: SCHEMBL12527414, SCHEMBL13277185
ref: mol2, SDF, SMILES, flexibase
2.04,5.78,-39.23,2,3,1, 261.389, 2
lo: mol2, SDF, SMILES, flexibase
2.04,7.41,-95.43,3,3,2, 262.397, 2
98185830
 
#26

SureChEMBL: SCHEMBL12527414, SCHEMBL13277185
ref: mol2, SDF, SMILES, flexibase
2.04,5.78,-39.23,2,3,1, 261.389, 2
lo: mol2, SDF, SMILES, flexibase
2.04,7.42,-95.46,3,3,2, 262.397, 2
98185829
 
#27

SureChEMBL: SCHEMBL13277184
ref: mol2, SDF, SMILES, flexibase
3.25,9.16,-14.21,0,7,0, 476.568, 6
98185828
 
#28

SureChEMBL: SCHEMBL13277184
ref: mol2, SDF, SMILES, flexibase
3.25,9.53,-14.01,0,7,0, 476.568, 6
98185827
 
#29

SureChEMBL: SCHEMBL13277183
ref: mol2, SDF, SMILES, flexibase
3.05,7.85,-47.64,2,5,1, 333.452, 3
mid: mol2, SDF, SMILES, flexibase
3.05,6.9,-5.57,1,5,0, 332.444, 3
98185826
 
#30

SureChEMBL: SCHEMBL13277183
ref: mol2, SDF, SMILES, flexibase
3.05,7.85,-47.66,2,5,1, 333.452, 3
mid: mol2, SDF, SMILES, flexibase
3.05,6.55,-6.45,1,5,0, 332.444, 3
98185825
 
#31

SureChEMBL: SCHEMBL13277178
ref: mol2, SDF, SMILES, flexibase
4.69,16.08,-20.07,3,10,0, 540.757, 16
mid: mol2, SDF, SMILES, flexibase
4.69,18.34,-51.17,4,10,1, 541.765, 16
mid: mol2, SDF, SMILES, flexibase
4.69,16.97,-51.58,4,10,1, 541.765, 16
lo: mol2, SDF, SMILES, flexibase
4.69,18.8,-93.6,5,10,2, 542.773, 16
lo: mol2, SDF, SMILES, flexibase
4.69,17.54,-92.65,5,10,2, 542.773, 16
98185824
 
#32

SureChEMBL: SCHEMBL13277177
ref: mol2, SDF, SMILES, flexibase
4.82,14.08,-14.65,3,10,0, 540.757, 17
mid: mol2, SDF, SMILES, flexibase
4.82,16.35,-45.57,4,10,1, 541.765, 17
mid: mol2, SDF, SMILES, flexibase
4.82,16.44,-45.47,4,10,1, 541.765, 17
lo: mol2, SDF, SMILES, flexibase
4.82,16.83,-81.83,5,10,2, 542.773, 17
lo: mol2, SDF, SMILES, flexibase
4.82,16.92,-85.09,5,10,2, 542.773, 17
98185823
 
#33

SureChEMBL: SCHEMBL13277176
ref: mol2, SDF, SMILES, flexibase
5.40,15.12,-12.28,3,10,0, 540.757, 16
mid: mol2, SDF, SMILES, flexibase
5.40,16.8,-48.35,4,10,1, 541.765, 16
98185822
 
#34

SureChEMBL: SCHEMBL13277176
ref: mol2, SDF, SMILES, flexibase
5.40,16.6,-12.76,3,10,0, 540.757, 16
mid: mol2, SDF, SMILES, flexibase
5.40,16.75,-49.8,4,10,1, 541.765, 16
98185821
 
#35

SureChEMBL: SCHEMBL13277175
ref: mol2, SDF, SMILES, flexibase
3.09,8.71,-25.74,2,8,0, 488.588, 7
98185820
 
#36

SureChEMBL: SCHEMBL13277174
ref: mol2, SDF, SMILES, flexibase
4.11,10.85,-51.77,0,6,-1, 437.56, 7
lo: mol2, SDF, SMILES, flexibase
4.11,12.8,-100.6,2,6,1, 439.576, 7
lo: mol2, SDF, SMILES, flexibase
4.11,10.53,-61.64,1,6,0, 438.568, 7
lo: mol2, SDF, SMILES, flexibase
4.11,13.12,-77.76,1,6,0, 438.568, 7
98185819
 
#37

SureChEMBL: SCHEMBL13277172
ref: mol2, SDF, SMILES, flexibase
2.88,5.56,-100.46,5,4,2, 327.557, 11
mid: mol2, SDF, SMILES, flexibase
2.88,7.87,-182.35,6,4,3, 328.565, 11
98185818
 
#38

SureChEMBL: SCHEMBL13277172
ref: mol2, SDF, SMILES, flexibase
2.88,5.56,-100.68,5,4,2, 327.557, 11
mid: mol2, SDF, SMILES, flexibase
2.88,7.85,-182.22,6,4,3, 328.565, 11
98185817
 
#39

SureChEMBL: SCHEMBL13277170
ref: mol2, SDF, SMILES, flexibase
4.62,11.12,-24.85,2,7,0, 486.616, 7
lo: mol2, SDF, SMILES, flexibase
4.62,10.93,-51.84,3,7,1, 487.624, 7
98185816
 
#40

SureChEMBL: SCHEMBL13277169
ref: mol2, SDF, SMILES, flexibase
3.81,13.28,-37.45,3,6,1, 386.479, 4
mid: mol2, SDF, SMILES, flexibase
3.81,13.33,-20.54,2,6,0, 385.471, 4
98185815
 
#41

BindingDB.org: 137202
SureChEMBL: SCHEMBL13277167
ref: mol2, SDF, SMILES, flexibase
3.66,14.63,-50.57,2,8,1, 523.661, 5
mid: mol2, SDF, SMILES, flexibase
3.66,12.27,-17.6,1,8,0, 522.653, 5
98185814
 
#42

SureChEMBL: SCHEMBL13277165
ref: mol2, SDF, SMILES, flexibase
1.96,11.01,-20.99,2,10,0, 493.678, 16
mid: mol2, SDF, SMILES, flexibase
1.96,13.32,-61.76,3,10,1, 494.686, 16
mid: mol2, SDF, SMILES, flexibase
1.96,11.95,-61.78,3,10,1, 494.686, 16
lo: mol2, SDF, SMILES, flexibase
1.96,13.73,-100.4,4,10,2, 495.694, 16
lo: mol2, SDF, SMILES, flexibase
1.96,12.36,-99.3,4,10,2, 495.694, 16
98185813
 
#43

SureChEMBL: SCHEMBL13277163
ref: mol2, SDF, SMILES, flexibase
2.09,9.03,-15.93,2,10,0, 493.678, 17
mid: mol2, SDF, SMILES, flexibase
2.09,11.29,-55.88,3,10,1, 494.686, 17
lo: mol2, SDF, SMILES, flexibase
2.09,11.77,-91.66,4,10,2, 495.694, 17
98185812
 
#44

BindingDB.org: 137242
SureChEMBL: SCHEMBL13277162
ref: mol2, SDF, SMILES, flexibase
3.23,8.79,-19.8,2,7,0, 470.932, 4
98185811
 
#45

BindingDB.org: 137242
SureChEMBL: SCHEMBL13277162
ref: mol2, SDF, SMILES, flexibase
3.23,8.79,-19.37,2,7,0, 470.932, 4
98185810
 
#46

SureChEMBL: SCHEMBL13277161
ref: mol2, SDF, SMILES, flexibase
2.25,6.68,-59.76,3,7,-1, 513.695, 6
98185809
 
#47

SureChEMBL: SCHEMBL13277161
ref: mol2, SDF, SMILES, flexibase
2.25,6.47,-62.56,3,7,-1, 513.695, 6
98185808
 
#48

SureChEMBL: SCHEMBL13277161
ref: mol2, SDF, SMILES, flexibase
2.25,6.47,-62.71,3,7,-1, 513.695, 6
98185807
 
#49

SureChEMBL: SCHEMBL13277161
ref: mol2, SDF, SMILES, flexibase
2.25,6.68,-59.63,3,7,-1, 513.695, 6
98185806
 
#50

SureChEMBL: SCHEMBL12525144, SCHEMBL13277160
ref: mol2, SDF, SMILES, flexibase
1.34,4.21,-39.47,2,3,1, 241.33, 2
98185805
 
#51

SureChEMBL: SCHEMBL12525144, SCHEMBL13277160
ref: mol2, SDF, SMILES, flexibase
1.34,4.21,-39.47,2,3,1, 241.33, 2
98185804
 
#52

SureChEMBL: SCHEMBL13277156
ref: mol2, SDF, SMILES, flexibase
-0.86,7,-45.08,1,9,1, 520.606, 4
mid: mol2, SDF, SMILES, flexibase
2.73,8.81,-16.02,0,9,0, 519.598, 5
98185803
 
#53

SureChEMBL: SCHEMBL13277155
ref: mol2, SDF, SMILES, flexibase
-0.86,7.09,-44.61,1,9,1, 520.606, 4
mid: mol2, SDF, SMILES, flexibase
2.73,8.92,-15.01,0,9,0, 519.598, 5
98185802
 
#54

SureChEMBL: SCHEMBL15700473, SCHEMBL13277152
ref: mol2, SDF, SMILES, flexibase
4.26,12.05,-45.26,3,6,1, 518.52, 7
98185801
 
#55

SureChEMBL: SCHEMBL13277145
ref: mol2, SDF, SMILES, flexibase
4.48,10.03,-4.68,0,4,0, 384.314, 6
98185800
 
#56

SureChEMBL: SCHEMBL13277144
ref: mol2, SDF, SMILES, flexibase
5.01,17.86,-15.48,3,9,0, 485.677, 15
lo: mol2, SDF, SMILES, flexibase
5.01,18.31,-46.25,4,9,1, 486.685, 15
lo: mol2, SDF, SMILES, flexibase
5.01,16.94,-44.98,4,9,1, 486.685, 15
98185799
 
#57

SureChEMBL: SCHEMBL13277141
ref: mol2, SDF, SMILES, flexibase
1.31,-2.95,-13.37,5,9,0, 427.494, 8
98185798
 
#58

SureChEMBL: SCHEMBL13277141
ref: mol2, SDF, SMILES, flexibase
1.31,-2.25,-11.69,5,9,0, 427.494, 8
98185797
 
#59

SureChEMBL: SCHEMBL13277140
ref: mol2, SDF, SMILES, flexibase
5.14,15.88,-10.4,3,9,0, 485.677, 16
lo: mol2, SDF, SMILES, flexibase
5.14,16.35,-39.39,4,9,1, 486.685, 16
98185796
 
#60

SureChEMBL: SCHEMBL13277139
ref: mol2, SDF, SMILES, flexibase
6.13,10.61,-48.38,2,7,-1, 481.65, 18
lo: mol2, SDF, SMILES, flexibase
6.13,9.88,-9.81,3,7,0, 482.658, 18
98185795
 
#61

SureChEMBL: SCHEMBL13277139
ref: mol2, SDF, SMILES, flexibase
6.13,10.58,-50.28,2,7,-1, 481.65, 18
lo: mol2, SDF, SMILES, flexibase
6.13,9.85,-9.54,3,7,0, 482.658, 18
98185794
 
#62

SureChEMBL: SCHEMBL13277139
ref: mol2, SDF, SMILES, flexibase
6.13,10.61,-48.37,2,7,-1, 481.65, 18
lo: mol2, SDF, SMILES, flexibase
6.13,9.88,-9.81,3,7,0, 482.658, 18
98185793
 
#63

SureChEMBL: SCHEMBL13277139
ref: mol2, SDF, SMILES, flexibase
6.13,10.58,-50.42,2,7,-1, 481.65, 18
lo: mol2, SDF, SMILES, flexibase
6.13,9.85,-9.54,3,7,0, 482.658, 18
98185792
 
#64

SureChEMBL: SCHEMBL13277138
ref: mol2, SDF, SMILES, flexibase
5.05,5.22,-7.78,4,6,0, 458.68, 16
98185791
 
#65

SureChEMBL: SCHEMBL13277138
ref: mol2, SDF, SMILES, flexibase
5.05,5.38,-6.77,4,6,0, 458.68, 16
98185790
 
#66

SureChEMBL: SCHEMBL13277138
ref: mol2, SDF, SMILES, flexibase
5.05,5.22,-7.81,4,6,0, 458.68, 16
98185789
 
#67

SureChEMBL: SCHEMBL13277138
ref: mol2, SDF, SMILES, flexibase
5.05,5.38,-6.75,4,6,0, 458.68, 16
98185788
 
#68

SureChEMBL: SCHEMBL13277136
ref: mol2, SDF, SMILES, flexibase
4.84,10.38,-13.48,2,5,0, 460.416, 5
98185787
 
#69

SureChEMBL: SCHEMBL13277133
ref: mol2, SDF, SMILES, flexibase
3.06,4.94,-8.19,2,3,0, 248.301, 5
mid: mol2, SDF, SMILES, flexibase
3.06,4.84,-9.11,2,3,0, 248.301, 5
mid: mol2, SDF, SMILES, flexibase
3.06,5.4,-31.18,3,3,1, 249.309, 5
98185786
 
#70

SureChEMBL: SCHEMBL13277132
ref: mol2, SDF, SMILES, flexibase
7.21,13.37,-8.22,0,3,0, 394.621, 13
98185785
 
#71

SureChEMBL: SCHEMBL13277132
ref: mol2, SDF, SMILES, flexibase
7.21,13.4,-8.19,0,3,0, 394.621, 13
98185784
 
#72

SureChEMBL: SCHEMBL13277132
ref: mol2, SDF, SMILES, flexibase
7.21,13.37,-8.27,0,3,0, 394.621, 13
98185783
 
#73

SureChEMBL: SCHEMBL13277132
ref: mol2, SDF, SMILES, flexibase
7.21,13.41,-8.2,0,3,0, 394.621, 13
98185782
 
#74

SureChEMBL: SCHEMBL13277130
ref: mol2, SDF, SMILES, flexibase
5.29,12.62,-47.32,0,3,-1, 393.613, 12
98185781
 
#75

SureChEMBL: SCHEMBL13277130
ref: mol2, SDF, SMILES, flexibase
5.29,12.63,-47.32,0,3,-1, 393.613, 12
98185780
 
#76

SureChEMBL: SCHEMBL13277125
ref: mol2, SDF, SMILES, flexibase
2.68,13.36,-16.95,2,9,0, 458.588, 13
mid: mol2, SDF, SMILES, flexibase
2.68,13.79,-56.83,3,9,1, 459.596, 13
mid: mol2, SDF, SMILES, flexibase
2.68,11.86,-51.47,3,9,1, 459.596, 13
98185779
 
#77

SureChEMBL: SCHEMBL13277125
ref: mol2, SDF, SMILES, flexibase
2.68,13.49,-17.31,2,9,0, 458.588, 13
mid: mol2, SDF, SMILES, flexibase
2.68,13.93,-57.41,3,9,1, 459.596, 13
mid: mol2, SDF, SMILES, flexibase
2.68,11.96,-50.88,3,9,1, 459.596, 13
98185778
 
#78

SureChEMBL: SCHEMBL13277123
ref: mol2, SDF, SMILES, flexibase
2.81,11.96,-13.64,2,9,0, 458.588, 14
lo: mol2, SDF, SMILES, flexibase
2.81,12.46,-44.2,3,9,1, 459.596, 14
98185777
 
#79

SureChEMBL: SCHEMBL13277123
ref: mol2, SDF, SMILES, flexibase
2.81,11.67,-13.54,2,9,0, 458.588, 14
lo: mol2, SDF, SMILES, flexibase
2.81,12.17,-43.77,3,9,1, 459.596, 14
98185776
 
#80

SureChEMBL: SCHEMBL13277122
ref: mol2, SDF, SMILES, flexibase
4.21,11.05,-19.81,2,7,0, 461.61, 6
lo: mol2, SDF, SMILES, flexibase
4.21,10.86,-45.23,3,7,1, 462.618, 6
98185775
 
#81

SureChEMBL: SCHEMBL13277119
ref: mol2, SDF, SMILES, flexibase
2.55,13.49,-64.43,0,10,-1, 526.658, 10
98185774
 
#82

SureChEMBL: SCHEMBL13277118
ref: mol2, SDF, SMILES, flexibase
0.82,4.92,-14.04,4,7,0, 349.394, 6
lo: mol2, SDF, SMILES, flexibase
0.82,4.87,-42.89,5,7,1, 350.402, 6
98185773
 
#83

SureChEMBL: SCHEMBL13277116
ref: mol2, SDF, SMILES, flexibase
2.39,7.13,-16.95,2,6,0, 381.407, 4
98185772
 
#84

SureChEMBL: SCHEMBL13277115
ref: mol2, SDF, SMILES, flexibase
3.42,14.56,-19.69,2,9,0, 464.636, 14
lo: mol2, SDF, SMILES, flexibase
3.42,15.02,-50.96,3,9,1, 465.644, 14
lo: mol2, SDF, SMILES, flexibase
3.42,13.65,-50.83,3,9,1, 465.644, 14
98185771
 
#85

SureChEMBL: SCHEMBL13277113
ref: mol2, SDF, SMILES, flexibase
3.55,12.58,-15.82,2,9,0, 464.636, 15
lo: mol2, SDF, SMILES, flexibase
3.55,13.02,-44.54,3,9,1, 465.644, 15
98185770
 
#86

SureChEMBL: SCHEMBL13277112
ref: mol2, SDF, SMILES, flexibase
1.84,0.9,-10.6,4,9,0, 428.478, 9
98185769
 
#87

SureChEMBL: SCHEMBL13277112
ref: mol2, SDF, SMILES, flexibase
1.84,0.62,-11.22,4,9,0, 428.478, 9
98185768
 
#88

SureChEMBL: SCHEMBL13277111
ref: mol2, SDF, SMILES, flexibase
2.55,6.88,-11.08,0,7,0, 400.47, 5
98185767
 
#89

SureChEMBL: SCHEMBL13277111
ref: mol2, SDF, SMILES, flexibase
2.55,6.79,-12.15,0,7,0, 400.47, 5
98185766
 
#90

SureChEMBL: SCHEMBL13277110
ref: mol2, SDF, SMILES, flexibase
3.67,8.85,-5.82,0,5,0, 360.498, 4
lo: mol2, SDF, SMILES, flexibase
3.67,10.78,-44.61,1,5,1, 361.506, 4
98185765
 
#91

SureChEMBL: SCHEMBL13277110
ref: mol2, SDF, SMILES, flexibase
3.67,8.83,-5.83,0,5,0, 360.498, 4
lo: mol2, SDF, SMILES, flexibase
3.67,10.75,-44.65,1,5,1, 361.506, 4
98185764
 
#92

SureChEMBL: SCHEMBL13277108
ref: mol2, SDF, SMILES, flexibase
7.99,15.25,-4.61,0,1,0, 322.577, 15
98185763
 
#93

SureChEMBL: SCHEMBL13277108
ref: mol2, SDF, SMILES, flexibase
7.99,15.27,-4.64,0,1,0, 322.577, 15
98185762
 
#94

SureChEMBL: SCHEMBL13277105
ref: mol2, SDF, SMILES, flexibase
7.99,15.3,-4.74,0,1,0, 322.577, 15
98185761
 
#95

SureChEMBL: SCHEMBL13277105
ref: mol2, SDF, SMILES, flexibase
7.99,15.28,-4.72,0,1,0, 322.577, 15
98185760
 
#96

SureChEMBL: SCHEMBL13277105
ref: mol2, SDF, SMILES, flexibase
7.99,15.29,-4.73,0,1,0, 322.577, 15
98185759
 
#97

SureChEMBL: SCHEMBL13277105
ref: mol2, SDF, SMILES, flexibase
7.99,15.29,-4.76,0,1,0, 322.577, 15
98185758
 
#98

SureChEMBL: SCHEMBL13277104
ref: mol2, SDF, SMILES, flexibase
4.32,8.29,-5.08,1,3,0, 344.274, 4
98185757
 
#99

SureChEMBL: SCHEMBL13277101
ref: mol2, SDF, SMILES, flexibase
-1.37,6.76,-61.45,1,9,0, 412.398, 3
mid: mol2, SDF, SMILES, flexibase
2.22,8.56,-51.29,0,9,-1, 411.39, 4
98185756
 
#100

SureChEMBL: SCHEMBL13277101
ref: mol2, SDF, SMILES, flexibase
-1.37,6.73,-61.9,1,9,0, 412.398, 3
mid: mol2, SDF, SMILES, flexibase
2.22,8.53,-51.44,0,9,-1, 411.39, 4

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 = 822 ) limit 0,100

Smiles were