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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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95098909
 
#1

Herbal Ingredients Targets: C0586
ref: mol2, SDF, SMILES, flexibase
2.56,11.01,-50.62,1,7,-1, 513.651, 6
lo: mol2, SDF, SMILES, flexibase
2.56,9.07,-13.81,2,7,0, 514.659, 6
95098908
 
#2

Herbal Ingredients Targets: C0586
ref: mol2, SDF, SMILES, flexibase
2.56,11.07,-50.97,1,7,-1, 513.651, 6
lo: mol2, SDF, SMILES, flexibase
2.56,9.12,-13.7,2,7,0, 514.659, 6
95098907
 
#3

Herbal Ingredients Targets: C0586
ref: mol2, SDF, SMILES, flexibase
2.56,11.06,-51.48,1,7,-1, 513.651, 6
lo: mol2, SDF, SMILES, flexibase
2.56,9.08,-13.87,2,7,0, 514.659, 6
95098906
 
#4

Herbal Ingredients Targets: C0586
ref: mol2, SDF, SMILES, flexibase
2.56,11.11,-51.74,1,7,-1, 513.651, 6
lo: mol2, SDF, SMILES, flexibase
2.56,9.11,-13.74,2,7,0, 514.659, 6
95098905
 
#5

Herbal Ingredients Targets: C0585
ref: mol2, SDF, SMILES, flexibase
5.97,15.19,-54.02,0,4,-1, 467.67, 5
lo: mol2, SDF, SMILES, flexibase
5.97,13.21,-14.22,1,4,0, 468.678, 5
95098904
 
#6

Herbal Ingredients Targets: C0585
ref: mol2, SDF, SMILES, flexibase
5.97,15.15,-58.57,0,4,-1, 467.67, 5
lo: mol2, SDF, SMILES, flexibase
5.97,13.15,-15.22,1,4,0, 468.678, 5
95098903
 
#7

Herbal Ingredients Targets: C0584
ref: mol2, SDF, SMILES, flexibase
7.28,19.44,-65.22,0,8,-1, 611.796, 11
95098902
 
#8

Herbal Ingredients Targets: C0584
ref: mol2, SDF, SMILES, flexibase
7.28,19.5,-64.81,0,8,-1, 611.796, 11
95098901
 
#9

Herbal Ingredients Targets: C0584
ref: mol2, SDF, SMILES, flexibase
7.28,19.5,-65.21,0,8,-1, 611.796, 11
95098900
 
#10

Herbal Ingredients Targets: C0584
ref: mol2, SDF, SMILES, flexibase
7.28,19.55,-64.43,0,8,-1, 611.796, 11
95098899
 
#11

Herbal Ingredients Targets: C0583
ref: mol2, SDF, SMILES, flexibase
2.16,15.55,-59.85,0,9,-1, 569.671, 8
lo: mol2, SDF, SMILES, flexibase
2.16,13.62,-20.79,1,9,0, 570.679, 8
95098898
 
#12

Herbal Ingredients Targets: C0583
ref: mol2, SDF, SMILES, flexibase
2.16,15.53,-59.39,0,9,-1, 569.671, 8
lo: mol2, SDF, SMILES, flexibase
2.16,13.57,-19.9,1,9,0, 570.679, 8
95098897
 
#13

Herbal Ingredients Targets: C0583
ref: mol2, SDF, SMILES, flexibase
2.16,15.65,-60.8,0,9,-1, 569.671, 8
lo: mol2, SDF, SMILES, flexibase
2.16,13.66,-20.87,1,9,0, 570.679, 8
95098896
 
#14

Herbal Ingredients Targets: C0583
ref: mol2, SDF, SMILES, flexibase
2.16,15.56,-59.86,0,9,-1, 569.671, 8
lo: mol2, SDF, SMILES, flexibase
2.16,13.57,-19.73,1,9,0, 570.679, 8
95098895
 
#15

Herbal Ingredients Targets: C0580
ref: mol2, SDF, SMILES, flexibase
-4.90,-19.17,-20.47,11,16,0, 504.438, 8
95098894
 
#16

Herbal Ingredients Targets: C0580
ref: mol2, SDF, SMILES, flexibase
-4.90,-20.28,-20.42,11,16,0, 504.438, 8
95098893
 
#17

Herbal Ingredients Targets: C0580
ref: mol2, SDF, SMILES, flexibase
-4.90,-19.09,-21.47,11,16,0, 504.438, 8
95098892
 
#18

Herbal Ingredients Targets: C0580
ref: mol2, SDF, SMILES, flexibase
-4.90,-19.14,-21.31,11,16,0, 504.438, 8
95098891
 
#19

Herbal Ingredients Targets: C0577
ref: mol2, SDF, SMILES, flexibase
6.72,13.24,-45.85,1,3,-1, 455.703, 1
lo: mol2, SDF, SMILES, flexibase
6.72,10.55,-3.88,2,3,0, 456.711, 1
95098890
 
#20

Herbal Ingredients Targets: C0577
ref: mol2, SDF, SMILES, flexibase
6.72,12.31,-51.71,1,3,-1, 455.703, 1
lo: mol2, SDF, SMILES, flexibase
6.72,10.38,-5.16,2,3,0, 456.711, 1
95098889
 
#21

Herbal Ingredients Targets: C0575
ref: mol2, SDF, SMILES, flexibase
2.88,8.77,-15.99,2,9,0, 576.727, 6
95098888
 
#22

Herbal Ingredients Targets: C0575
ref: mol2, SDF, SMILES, flexibase
2.88,9.12,-16.02,2,9,0, 576.727, 6
95098887
 
#23

Herbal Ingredients Targets: C0575
ref: mol2, SDF, SMILES, flexibase
2.88,9.32,-17.92,2,9,0, 576.727, 6
95098886
 
#24

Herbal Ingredients Targets: C0575
ref: mol2, SDF, SMILES, flexibase
2.88,9.73,-17.65,2,9,0, 576.727, 6
95098885
 
#25

Specs NP (Depleted): AN-668/21185026
Herbal Ingredients Targets: C0559
ref: mol2, SDF, SMILES, flexibase
6.06,3.29,-15.59,6,9,0, 678.693, 3
95098884
 
#26

Herbal Ingredients Targets: C0559
ref: mol2, SDF, SMILES, flexibase
6.06,3.46,-15.46,6,9,0, 678.693, 3
95098883
 
#27

Herbal Ingredients Targets: C0559
ref: mol2, SDF, SMILES, flexibase
6.06,2.99,-16.53,6,9,0, 678.693, 3
95098882
 
#28

Herbal Ingredients Targets: C0558
ref: mol2, SDF, SMILES, flexibase
4.41,6.07,-12.16,3,5,0, 488.709, 2
95098881
 
#29

Herbal Ingredients Targets: C0558
ref: mol2, SDF, SMILES, flexibase
4.41,6.29,-11.47,3,5,0, 488.709, 2
95098880
 
#30

Herbal Ingredients Targets: C0558
ref: mol2, SDF, SMILES, flexibase
4.41,6.21,-9.46,3,5,0, 488.709, 2
95098879
 
#31

Herbal Ingredients Targets: C0558
ref: mol2, SDF, SMILES, flexibase
4.41,6.5,-9.03,3,5,0, 488.709, 2
95098878
 
#32

Herbal Ingredients Targets: C0542
ref: mol2, SDF, SMILES, flexibase
-0.54,-3.65,-7.08,3,4,0, 184.191, 1
95098877
 
#33

Herbal Ingredients Targets: C0542
ref: mol2, SDF, SMILES, flexibase
-0.54,-3.69,-7.06,3,4,0, 184.191, 1
95098876
 
#34

Herbal Ingredients Targets: C0535
ref: mol2, SDF, SMILES, flexibase
0.31,-11.19,-25.39,11,18,0, 634.455, 3
95098875
 
#35

Herbal Ingredients Targets: C0532
ref: mol2, SDF, SMILES, flexibase
3.02,6.34,-11.97,4,8,0, 560.728, 6
95098874
 
#36

Herbal Ingredients Targets: C0532
ref: mol2, SDF, SMILES, flexibase
3.02,4.61,-13.06,4,8,0, 560.728, 6
95098873
 
#37

Herbal Ingredients Targets: C0532
ref: mol2, SDF, SMILES, flexibase
3.02,4.78,-14.47,4,8,0, 560.728, 6
95098872
 
#38

Herbal Ingredients Targets: C0532
ref: mol2, SDF, SMILES, flexibase
3.02,6.15,-12.15,4,8,0, 560.728, 6
95098871
 
#39

Herbal Ingredients Targets: C0526
ref: mol2, SDF, SMILES, flexibase
1.36,1.5,-11.36,6,7,0, 480.642, 5
95098870
 
#40

Herbal Ingredients Targets: C0526
ref: mol2, SDF, SMILES, flexibase
1.36,1.82,-9.15,6,7,0, 480.642, 5
95098869
 
#41

Herbal Ingredients Targets: C0526
ref: mol2, SDF, SMILES, flexibase
1.36,0.1,-12.78,6,7,0, 480.642, 5
95098868
 
#42

Herbal Ingredients Targets: C0526
ref: mol2, SDF, SMILES, flexibase
1.36,0.4,-9.48,6,7,0, 480.642, 5
95098867
 
#43

Herbal Ingredients Targets: C0525
ref: mol2, SDF, SMILES, flexibase
-2.15,-12.61,-28.26,12,20,0, 786.733, 14
95098866
 
#44

Herbal Ingredients Targets: C0525
ref: mol2, SDF, SMILES, flexibase
-2.15,-12.77,-31.71,12,20,0, 786.733, 14
95098865
 
#45

Herbal Ingredients Targets: C0525
ref: mol2, SDF, SMILES, flexibase
-2.15,-12.34,-28.1,12,20,0, 786.733, 14
95098864
 
#46

Herbal Ingredients Targets: C0525
ref: mol2, SDF, SMILES, flexibase
-2.15,-11.52,-30.18,12,20,0, 786.733, 14
95098863
 
#47

Herbal Ingredients Targets: C0518
ref: mol2, SDF, SMILES, flexibase
2.83,7.84,-16.04,3,8,0, 558.712, 6
95098862
 
#48

Herbal Ingredients Targets: C0518
ref: mol2, SDF, SMILES, flexibase
2.83,9.02,-15.15,3,8,0, 558.712, 6
95098861
 
#49

Herbal Ingredients Targets: C0518
ref: mol2, SDF, SMILES, flexibase
2.83,6.8,-14.97,3,8,0, 558.712, 6
95098860
 
#50

Herbal Ingredients Targets: C0514
ref: mol2, SDF, SMILES, flexibase
-1.06,-13.12,-21.25,10,16,0, 610.521, 6
2041330
 
#51

Herbal Ingredients Targets: C0512
ref: mol2, SDF, SMILES, flexibase
1.10,2.43,-48.33,3,4,1, 286.351, 0
hi: mol2, SDF, SMILES, flexibase
1.10,0.4,-8.93,2,4,0, 285.343, 0
95098859
 
#52

Herbal Ingredients Targets: C0512
ref: mol2, SDF, SMILES, flexibase
1.10,1.86,-51.84,3,4,1, 286.351, 0
hi: mol2, SDF, SMILES, flexibase
1.10,-0.2,-9.37,2,4,0, 285.343, 0
95098858
 
#53

Herbal Ingredients Targets: C0491
ref: mol2, SDF, SMILES, flexibase
5.56,13.15,-42.96,4,13,1, 811.997, 10
mid: mol2, SDF, SMILES, flexibase
5.56,15.99,-103.02,5,13,2, 813.005, 10
2507556
 
#54

Herbal Ingredients Targets: C0476
SureChEMBL: SCHEMBL7196334
ref: mol2, SDF, SMILES, flexibase
3.87,8.02,-11.96,0,5,0, 330.38, 8
95098857
 
#55

Herbal Ingredients Targets: C0472
ref: mol2, SDF, SMILES, flexibase
5.62,11.69,-55.19,1,4,-1, 469.686, 1
lo: mol2, SDF, SMILES, flexibase
5.62,9.71,-10.75,2,4,0, 470.694, 1
2123747
 
#56

Herbal Ingredients Targets: C0441
ref: mol2, SDF, SMILES, flexibase
4.25,7.12,-47.66,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.16,-8.66,3,4,0, 392.58, 4
95098856
 
#57

Herbal Ingredients Targets: C0441
ref: mol2, SDF, SMILES, flexibase
4.25,7.01,-49.58,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.04,-7.3,3,4,0, 392.58, 4
95098855
 
#58

Herbal Ingredients Targets: C0441
ref: mol2, SDF, SMILES, flexibase
4.25,7.59,-47.36,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.63,-7.35,3,4,0, 392.58, 4
95098854
 
#59

Herbal Ingredients Targets: C0441
ref: mol2, SDF, SMILES, flexibase
4.25,7.5,-46.43,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.53,-5.19,3,4,0, 392.58, 4
95098853
 
#60

Herbal Ingredients Targets: C0427
ref: mol2, SDF, SMILES, flexibase
4.25,7.76,-48.42,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.78,-7.5,3,4,0, 392.58, 4
95098852
 
#61

Herbal Ingredients Targets: C0427
ref: mol2, SDF, SMILES, flexibase
4.25,7.69,-53.2,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.72,-7.37,3,4,0, 392.58, 4
2114568
 
#62

Herbal Ingredients Targets: C0427
ref: mol2, SDF, SMILES, flexibase
4.25,7.18,-48.35,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.21,-9.06,3,4,0, 392.58, 4
95098851
 
#63

Herbal Ingredients Targets: C0427
ref: mol2, SDF, SMILES, flexibase
4.25,7.06,-47.99,2,4,-1, 391.572, 4
lo: mol2, SDF, SMILES, flexibase
4.25,5.08,-7.16,3,4,0, 392.58, 4
95098850
 
#64

Herbal Ingredients Targets: C0419
ref: mol2, SDF, SMILES, flexibase
1.43,4.65,-22.72,2,5,0, 360.45, 2
95098849
 
#65

Herbal Ingredients Targets: C0407
ref: mol2, SDF, SMILES, flexibase
1.16,4.67,-15.74,2,5,0, 360.45, 3
95098848
 
#66

Herbal Ingredients Targets: C0382
ref: mol2, SDF, SMILES, flexibase
3.32,6.24,-9.4,0,5,0, 282.336, 0
95098847
 
#67

Herbal Ingredients Targets: C0382
ref: mol2, SDF, SMILES, flexibase
3.32,6.65,-9.56,0,5,0, 282.336, 0
95098846
 
#68

Herbal Ingredients Targets: C0376
ref: mol2, SDF, SMILES, flexibase
5.69,6.82,-4.61,2,2,0, 272.388, 3
95098845
 
#69

Herbal Ingredients Targets: C0376
ref: mol2, SDF, SMILES, flexibase
5.69,6.38,-3.48,2,2,0, 272.388, 3
4823093
 
#70

Herbal Ingredients Targets: C0360
ref: mol2, SDF, SMILES, flexibase
-0.78,-2.19,-8.78,4,8,0, 251.246, 2

Similar to: 4823094, 4823096, 17421474,
4823090
 
#71

Herbal Ingredients Targets: C0360
ref: mol2, SDF, SMILES, flexibase
-0.78,-1.66,-7.86,4,8,0, 251.246, 2

Similar to: 4823094, 4823096, 17421474,
586000
 
#72

Herbal Ingredients Targets: C0335
ref: mol2, SDF, SMILES, flexibase
0.54,2.09,-46.66,3,5,1, 288.323, 0
mid: mol2, SDF, SMILES, flexibase
0.54,0.64,-8.56,2,5,0, 287.315, 0
95098844
 
#73

Herbal Ingredients Targets: C0330
ref: mol2, SDF, SMILES, flexibase
5.93,10.77,-6.09,1,3,0, 414.63, 0
95098843
 
#74

Herbal Ingredients Targets: C0330
ref: mol2, SDF, SMILES, flexibase
5.93,10.65,-4.75,1,3,0, 414.63, 0
95098842
 
#75

Herbal Ingredients Targets: C0330
ref: mol2, SDF, SMILES, flexibase
5.93,10.63,-6.52,1,3,0, 414.63, 0
95098841
 
#76

Herbal Ingredients Targets: C0330
ref: mol2, SDF, SMILES, flexibase
5.93,10.62,-5.26,1,3,0, 414.63, 0
95098840
 
#77

Herbal Ingredients Targets: C0319
ref: mol2, SDF, SMILES, flexibase
-0.45,-7.84,-21.41,9,15,0, 624.592, 11
95098839
 
#78

Herbal Ingredients Targets: C0319
ref: mol2, SDF, SMILES, flexibase
-0.45,-8,-24.9,9,15,0, 624.592, 11
95098838
 
#79

Herbal Ingredients Targets: C0319
ref: mol2, SDF, SMILES, flexibase
-0.45,-7.57,-21.46,9,15,0, 624.592, 11
95098837
 
#80

Herbal Ingredients Targets: C0319
ref: mol2, SDF, SMILES, flexibase
-0.45,-6.76,-23.69,9,15,0, 624.592, 11
25966301
 
#81

Herbal Ingredients Targets: C0315
ref: mol2, SDF, SMILES, flexibase
3.43,4.85,-4.77,2,2,0, 272.388, 0
95098836
 
#82

Herbal Ingredients Targets: C0312
ref: mol2, SDF, SMILES, flexibase
4.95,11.34,-14.64,3,10,0, 654.712, 8
95098835
 
#83

Herbal Ingredients Targets: C0312
ref: mol2, SDF, SMILES, flexibase
4.95,9.34,-18.71,3,10,0, 654.712, 8
1687017
 
#84

Molport: MolPort-001-769-093
TCM Database @ Taiwan: 31971, tcm03_000315
Acros Organics: 10295
Alfa-Aesar: L02901
BroadPharm: BP-12926...62 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.02,-27.34,1,1,1, 100.166, 2
mid: mol2, SDF, SMILES, flexibase
2.25,2.45,-1.96,0,1,0, 99.158, 2
84397755
 
#85

AK Scientific: V0881
BioSynth: Q-100514
FineTech: FT-0627199
MolMall (Depleted): 9763
Molport BB: MolPort-005-938-544...10 total

ref: mol2, SDF, SMILES, flexibase
2.18,5.48,-12.6,1,4,0, 262.268, 1
95098834
 
#86

Herbal Ingredients Targets: C0275
ref: mol2, SDF, SMILES, flexibase
7.90,18.32,-5.51,0,4,0, 536.797, 11
72188321
 
#87

Herbal Ingredients Targets: C0275
ref: mol2, SDF, SMILES, flexibase
7.90,19.19,-7.92,0,4,0, 536.797, 11
95098833
 
#88

Herbal Ingredients Targets: C0267
ref: mol2, SDF, SMILES, flexibase
1.97,7.02,-175.65,5,16,-3, 819.918, 7
lo: mol2, SDF, SMILES, flexibase
1.97,5.07,-122.34,6,16,-2, 820.926, 7
95098832
 
#89

Herbal Ingredients Targets: C0267
ref: mol2, SDF, SMILES, flexibase
1.97,7,-191.88,5,16,-3, 819.918, 7
lo: mol2, SDF, SMILES, flexibase
1.97,5.04,-129.31,6,16,-2, 820.926, 7
95098831
 
#90

Herbal Ingredients Targets: C0267
ref: mol2, SDF, SMILES, flexibase
1.97,7.32,-200.17,5,16,-3, 819.918, 7
lo: mol2, SDF, SMILES, flexibase
1.97,5.38,-136.43,6,16,-2, 820.926, 7
95098830
 
#91

Herbal Ingredients Targets: C0267
ref: mol2, SDF, SMILES, flexibase
1.97,7.42,-198.69,5,16,-3, 819.918, 7
lo: mol2, SDF, SMILES, flexibase
1.97,5.49,-142.11,6,16,-2, 820.926, 7
95098829
 
#92

Herbal Ingredients Targets: C0252
ref: mol2, SDF, SMILES, flexibase
2.11,5.43,-47.17,2,6,-1, 482.707, 7
95098828
 
#93

Herbal Ingredients Targets: C0252
SureChEMBL: SCHEMBL13851634
ref: mol2, SDF, SMILES, flexibase
2.11,5.25,-47.35,2,6,-1, 482.707, 7
95098827
 
#94

Herbal Ingredients Targets: C0246
ref: mol2, SDF, SMILES, flexibase
0.84,5.74,-26.17,3,11,0, 574.623, 5
95098826
 
#95

Herbal Ingredients Targets: C0240
ref: mol2, SDF, SMILES, flexibase
8.58,16.32,-4.15,0,2,0, 468.766, 2
95098825
 
#96

Herbal Ingredients Targets: C0240
ref: mol2, SDF, SMILES, flexibase
8.58,16.34,-4.18,0,2,0, 468.766, 2
95098824
 
#97

Herbal Ingredients Targets: C0240
ref: mol2, SDF, SMILES, flexibase
8.58,16.28,-4.48,0,2,0, 468.766, 2
95098823
 
#98

Herbal Ingredients Targets: C0240
ref: mol2, SDF, SMILES, flexibase
8.58,16.3,-4.54,0,2,0, 468.766, 2
95098822
 
#99

Herbal Ingredients Targets: C0236
SureChEMBL: SCHEMBL180597, SCHEMBL2243361
ref: mol2, SDF, SMILES, flexibase
5.37,9.07,-0.42,0,0,0, 204.357, 3
95098821
 
#100

Herbal Ingredients Targets: C0236
ref: mol2, SDF, SMILES, flexibase
5.37,8.98,-0.4,0,0,0, 204.357, 3

Old detail retrieval took 1 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 723 ) limit 0,100

Smiles were