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

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85624180
 
#1

TCM Database @ Taiwan: 20957
85624181
 
#2

TCM Database @ Taiwan: 20958
85624184
 
#3

TCM Database @ Taiwan: 20959
85624186
 
#4

TCM Database @ Taiwan: 20960
85624188
 
#5

TCM Database @ Taiwan: 20961
85624191
 
#6

TCM Database @ Taiwan: 20962
85624194
 
#7

TCM Database @ Taiwan: 20963
85624196
 
#8

TCM Database @ Taiwan: 20964
85624199
 
#9

TCM Database @ Taiwan: 20965
85624202
 
#10

TCM Database @ Taiwan: 20966
85624206
 
#11

TCM Database @ Taiwan: 20967
85624208
 
#12

TCM Database @ Taiwan: 20968
85624211
 
#13

TCM Database @ Taiwan: 20969
85624212
 
#14

TCM Database @ Taiwan: 20970
85624216
 
#15

TCM Database @ Taiwan: 20971
85624219
 
#16

TCM Database @ Taiwan: 20972
85624222
 
#17

TCM Database @ Taiwan: 20973
85624224
 
#18

TCM Database @ Taiwan: 20974
85624226
 
#19

TCM Database @ Taiwan: 20975
85624229
 
#20

TCM Database @ Taiwan: 20976
85624232
 
#21

TCM Database @ Taiwan: 20977
85624270
 
#22

TCM Database @ Taiwan: 20990
85624278
 
#23

TCM Database @ Taiwan: 20992
85624284
 
#24

TCM Database @ Taiwan: 20994
85624292
 
#25

TCM Database @ Taiwan: 20996
85624299
 
#26

TCM Database @ Taiwan: 20999
85495436
 
#27

TCM Database @ Taiwan: 690
hi: mol2, SDF, SMILES, flexibase
-4.30,6.83,-260.48,4,8,1, 437.605, 15
95919511
 
#28

TCM Database @ Taiwan: 6388
85495291
 
#29

TCM Database @ Taiwan: 601
hi: mol2, SDF, SMILES, flexibase
-5.66,6.66,-397.02,7,10,3, 561.792, 14
85495281
 
#30

TCM Database @ Taiwan: 595
hi: mol2, SDF, SMILES, flexibase
-4.95,1.53,-401.42,11,12,3, 610.865, 19
85495202
 
#31

TCM Database @ Taiwan: 562
hi: mol2, SDF, SMILES, flexibase
-5.33,9.25,-404.47,7,10,3, 663.928, 4
85495183
 
#32

TCM Database @ Taiwan: 548
hi: mol2, SDF, SMILES, flexibase
-4.20,5.78,-314.14,9,11,2, 690.93, 6
85495174
 
#33

TCM Database @ Taiwan: 541
hi: mol2, SDF, SMILES, flexibase
-5.28,9.83,-438.61,8,11,3, 770.052, 4
85495173
 
#34

TCM Database @ Taiwan: 540
hi: mol2, SDF, SMILES, flexibase
-5.13,10.69,-417.2,8,11,3, 784.079, 4
85495169
 
#35

TCM Database @ Taiwan: 534
hi: mol2, SDF, SMILES, flexibase
-2.16,8.57,-280.52,8,10,3, 720.036, 4
85495111
 
#36

TCM Database @ Taiwan: 522
85495088
 
#37

TCM Database @ Taiwan: 516
85495056
 
#38

TCM Database @ Taiwan: 503
hi: mol2, SDF, SMILES, flexibase
-0.96,12.1,-231.73,9,11,3, 830.192, 3
85495054
 
#39

TCM Database @ Taiwan: 502
hi: mol2, SDF, SMILES, flexibase
-1.10,10.75,-266.72,9,11,3, 798.106, 3
85495049
 
#40

TCM Database @ Taiwan: 499
hi: mol2, SDF, SMILES, flexibase
-3.36,7.97,-267.91,9,11,3, 786.095, 3
85495032
 
#41

TCM Database @ Taiwan: 493
hi: mol2, SDF, SMILES, flexibase
-3.55,8.31,-261.36,9,11,3, 732.003, 3
85495027
 
#42

TCM Database @ Taiwan: 490
hi: mol2, SDF, SMILES, flexibase
-3.56,8.7,-274.18,7,11,2, 730.995, 3
85495009
 
#43

TCM Database @ Taiwan: 483
hi: mol2, SDF, SMILES, flexibase
-1.95,10.35,-296.97,9,11,3, 828.176, 3
95919510
 
#44

TCM Database @ Taiwan: 47680
95919509
 
#45

TCM Database @ Taiwan: 47676
85494987
 
#46

TCM Database @ Taiwan: 472
hi: mol2, SDF, SMILES, flexibase
-4.59,8.31,-317.07,8,12,2, 761.021, 4
95919499
 
#47

TCM Database @ Taiwan: 47085
95919388
 
#48

TCM Database @ Taiwan: 48035
ref: mol2, SDF, SMILES, flexibase
2.71,2.57,-11.66,1,7,0, 398.459, 4
95919387
 
#49

TCM Database @ Taiwan: 48031
ref: mol2, SDF, SMILES, flexibase
4.62,16.91,-19.62,0,11,0, 646.689, 8
95919386
 
#50

TCM Database @ Taiwan: 48030
ref: mol2, SDF, SMILES, flexibase
8.90,23.85,-20.24,0,11,0, 754.958, 20
95919385
 
#51

TCM Database @ Taiwan: 48029
ref: mol2, SDF, SMILES, flexibase
5.00,10.8,-15.43,2,11,0, 648.705, 7
95919384
 
#52

TCM Database @ Taiwan: 48028
ref: mol2, SDF, SMILES, flexibase
5.00,12.47,-14.93,2,11,0, 648.705, 7
95919383
 
#53

TCM Database @ Taiwan: 48023
ref: mol2, SDF, SMILES, flexibase
3.27,6.47,-13.78,1,6,0, 378.38, 5
hi: mol2, SDF, SMILES, flexibase
3.27,7.27,-17.66,0,6,0, 377.372, 5
95919382
 
#54

TCM Database @ Taiwan: 48016
ref: mol2, SDF, SMILES, flexibase
6.08,9.62,-1.61,1,1,0, 290.491, 4
36470597
 
#55

TCM Database @ Taiwan: 48014
ref: mol2, SDF, SMILES, flexibase
2.94,10.28,-11.69,0,4,0, 322.445, 2

Similar to: 40874502,
95919381
 
#56

TCM Database @ Taiwan: 47988
ref: mol2, SDF, SMILES, flexibase
-1.16,-3.81,-68.55,8,20,-1, 767.666, 15
hi: mol2, SDF, SMILES, flexibase
-1.16,-2.83,-129.95,7,20,-2, 766.658, 15
95919380
 
#57

TCM Database @ Taiwan: 47987
ref: mol2, SDF, SMILES, flexibase
-1.27,-8.94,-22.95,8,15,0, 596.538, 8
hi: mol2, SDF, SMILES, flexibase
-1.27,-7.95,-73.81,7,15,-1, 595.53, 8
95919379
 
#58

TCM Database @ Taiwan: 47986
ref: mol2, SDF, SMILES, flexibase
1.18,-0.95,-19.15,5,13,0, 534.47, 8
hi: mol2, SDF, SMILES, flexibase
1.18,0.59,-56.34,4,13,-1, 533.462, 8
95919378
 
#59

TCM Database @ Taiwan: 47985
ref: mol2, SDF, SMILES, flexibase
-1.58,-8.09,-26.63,8,15,0, 596.538, 8
hi: mol2, SDF, SMILES, flexibase
-1.58,-7.1,-74.65,7,15,-1, 595.53, 8
95919377
 
#60

TCM Database @ Taiwan: 47983
ref: mol2, SDF, SMILES, flexibase
0.16,-6.64,-21.42,7,13,0, 508.432, 6
95919376
 
#61

TCM Database @ Taiwan: 47978
ref: mol2, SDF, SMILES, flexibase
2.43,5.04,-35.68,3,5,1, 300.419, 7
95919375
 
#62

TCM Database @ Taiwan: 47973
ref: mol2, SDF, SMILES, flexibase
-1.09,-12.69,-27.72,10,14,0, 578.523, 4
hi: mol2, SDF, SMILES, flexibase
-1.09,-11.79,-74.72,9,14,-1, 577.515, 4
hi: mol2, SDF, SMILES, flexibase
-1.09,-11.7,-80.58,9,14,-1, 577.515, 4
33829817
 
#63

TCM Database @ Taiwan: 47969
ref: mol2, SDF, SMILES, flexibase
1.79,3.8,-8.86,0,1,0, 160.263, 1
33829812
 
#64

TCM Database @ Taiwan: 47967
ref: mol2, SDF, SMILES, flexibase
0.49,2.86,-7.96,0,1,0, 160.263, 1
95919374
 
#65

TCM Database @ Taiwan: 47965
ref: mol2, SDF, SMILES, flexibase
3.44,8.52,-4.36,0,2,0, 204.269, 5
33829806
 
#66

TCM Database @ Taiwan: 47964
ref: mol2, SDF, SMILES, flexibase
1.72,3.47,-9.57,0,1,0, 160.263, 1
95919373
 
#67

TCM Database @ Taiwan: 47963
ref: mol2, SDF, SMILES, flexibase
4.77,1.72,-13.96,5,6,0, 454.478, 4
hi: mol2, SDF, SMILES, flexibase
4.77,2.48,-61.88,4,6,-1, 453.47, 4
hi: mol2, SDF, SMILES, flexibase
4.77,2.48,-52.63,4,6,-1, 453.47, 4
19864844
 
#68

TCM Database @ Taiwan: 47957
ref: mol2, SDF, SMILES, flexibase
2.77,6.62,-7.62,1,8,0, 456.539, 6
mid: mol2, SDF, SMILES, flexibase
2.77,8.9,-47.77,2,8,1, 457.547, 6

Similar to: 19864847, 33829797, 33829798, 33829801, 34524970, ... 10 in total.
95919372
 
#69

TCM Database @ Taiwan: 47952
ref: mol2, SDF, SMILES, flexibase
2.34,9.82,-15.25,0,7,0, 392.448, 5
95919371
 
#70

TCM Database @ Taiwan: 47952
ref: mol2, SDF, SMILES, flexibase
2.34,10.04,-13.64,0,7,0, 392.448, 5
95919370
 
#71

TCM Database @ Taiwan: 47951
ref: mol2, SDF, SMILES, flexibase
5.94,11.43,-12.45,1,7,0, 538.681, 3
95919369
 
#72

TCM Database @ Taiwan: 47950
ref: mol2, SDF, SMILES, flexibase
5.88,10.86,-12.19,1,7,0, 538.681, 3
95919368
 
#73

TCM Database @ Taiwan: 47949
ref: mol2, SDF, SMILES, flexibase
3.72,6.83,-17.42,2,8,0, 524.61, 0
hi: mol2, SDF, SMILES, flexibase
3.72,7.54,-58.58,1,8,-1, 523.602, 0
hi: mol2, SDF, SMILES, flexibase
3.72,7.47,-54.57,1,8,-1, 523.602, 0
95919367
 
#74

TCM Database @ Taiwan: 47948
ref: mol2, SDF, SMILES, flexibase
4.86,13.48,-19.72,0,4,0, 460.614, 0
95919366
 
#75

TCM Database @ Taiwan: 47947
ref: mol2, SDF, SMILES, flexibase
6.51,15.31,-13.27,0,5,0, 506.683, 3
38275347
 
#76

TCM Database @ Taiwan: 47946
ref: mol2, SDF, SMILES, flexibase
-0.54,-6.27,-7.09,5,7,0, 332.393, 4

Similar to: 59767596, 59767603, 13378687, 13378688, 31164224, ... 9 in total.
95919365
 
#77

TCM Database @ Taiwan: 47945
ref: mol2, SDF, SMILES, flexibase
-0.54,-6.22,-6.88,5,7,0, 332.393, 4
95919364
 
#78

TCM Database @ Taiwan: 47943
ref: mol2, SDF, SMILES, flexibase
1.91,5.41,-26.73,5,16,0, 708.71, 17
95919363
 
#79

TCM Database @ Taiwan: 47942
ref: mol2, SDF, SMILES, flexibase
1.91,5.29,-24.37,5,16,0, 708.71, 17
95919362
 
#80

TCM Database @ Taiwan: 47940
ref: mol2, SDF, SMILES, flexibase
3.39,7.07,-12.29,3,6,0, 432.557, 7
95919361
 
#81

TCM Database @ Taiwan: 47937
ref: mol2, SDF, SMILES, flexibase
2.49,4.53,-12.81,4,7,0, 450.572, 8
95919360
 
#82

TCM Database @ Taiwan: 47935
ref: mol2, SDF, SMILES, flexibase
4.83,7.16,-8.93,2,5,0, 418.574, 8
95919359
 
#83

TCM Database @ Taiwan: 47931
ref: mol2, SDF, SMILES, flexibase
2.31,4.83,-12.96,3,7,0, 446.54, 10
hi: mol2, SDF, SMILES, flexibase
2.31,5.36,-56.47,2,7,-1, 445.532, 10
95919358
 
#84

TCM Database @ Taiwan: 47929
ref: mol2, SDF, SMILES, flexibase
4.10,8.52,-12.97,2,7,0, 462.583, 12
95919357
 
#85

TCM Database @ Taiwan: 47928
ref: mol2, SDF, SMILES, flexibase
3.71,7.56,-13.51,2,7,0, 448.556, 12
38968960
 
#86

TCM Database @ Taiwan: 47926
ref: mol2, SDF, SMILES, flexibase
3.41,8.02,-11.01,2,6,0, 432.557, 11
95919356
 
#87

TCM Database @ Taiwan: 47917
ref: mol2, SDF, SMILES, flexibase
-0.08,8.32,-47.83,3,5,1, 446.652, 0
95919355
 
#88

TCM Database @ Taiwan: 47916
ref: mol2, SDF, SMILES, flexibase
0.10,5.87,-41.84,4,5,1, 448.668, 0
95919354
 
#89

TCM Database @ Taiwan: 47915
ref: mol2, SDF, SMILES, flexibase
4.68,5.07,-3.51,2,2,0, 304.474, 0
95919353
 
#90

TCM Database @ Taiwan: 47914
ref: mol2, SDF, SMILES, flexibase
6.05,8.87,-2.1,1,1,0, 288.475, 0
6491556
 
#91

TCM Database @ Taiwan: 47913
ref: mol2, SDF, SMILES, flexibase
3.61,2.93,-3.3,2,2,0, 238.371, 1

Similar to: 32296294,
95919352
 
#92

TCM Database @ Taiwan: 47912
ref: mol2, SDF, SMILES, flexibase
-1.35,-8.54,-19.31,7,13,0, 498.437, 7
95919351
 
#93

TCM Database @ Taiwan: 47910
ref: mol2, SDF, SMILES, flexibase
-2.15,-14.87,-28.83,12,20,0, 786.733, 14
95919350
 
#94

TCM Database @ Taiwan: 47909
ref: mol2, SDF, SMILES, flexibase
-1.42,-11.4,-26.44,10,19,0, 770.734, 14
95919349
 
#95

TCM Database @ Taiwan: 47908
ref: mol2, SDF, SMILES, flexibase
-0.38,-3.65,-16.18,5,11,0, 466.439, 7
95919348
 
#96

TCM Database @ Taiwan: 47907
ref: mol2, SDF, SMILES, flexibase
1.58,-0.16,-10.56,6,11,0, 648.79, 6
95919347
 
#97

TCM Database @ Taiwan: 47904
ref: mol2, SDF, SMILES, flexibase
-0.94,-7.5,-21.36,7,13,0, 524.475, 8
95919346
 
#98

TCM Database @ Taiwan: 47901
ref: mol2, SDF, SMILES, flexibase
4.09,8.62,-48.62,3,7,1, 512.667, 6
95919345
 
#99

TCM Database @ Taiwan: 47900
ref: mol2, SDF, SMILES, flexibase
-0.74,-4.44,-18.48,5,13,0, 526.491, 9
95919344
 
#100

TCM Database @ Taiwan: 47899
ref: mol2, SDF, SMILES, flexibase
4.11,11.89,-22.7,1,9,0, 567.679, 8

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 = 453 ) limit 0,100

Smiles were