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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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84154729
 
#1

Nubbe Natural Products: NuBBE262
mid: mol2, SDF, SMILES, flexibase
1.71,8.6,-13.78,0,5,0, 356.418, 6
84154716
 
#2

Nubbe Natural Products: NuBBe99
ref: mol2, SDF, SMILES, flexibase
2.09,1.68,-38.31,6,10,1, 529.61, 8
mid: mol2, SDF, SMILES, flexibase
2.09,0.05,-11.42,5,10,0, 528.602, 8
33841038
 
#3

Nubbe Natural Products: NuBBe98

Similar to: 33955453, 5132612, 14827337, 17128969, ... 4 in total.
84154710
 
#4

Nubbe Natural Products: NuBBe97
84154706
 
#5

Nubbe Natural Products: NuBBe96
ref: mol2, SDF, SMILES, flexibase
-1.00,0.65,-37.54,7,13,0, 574.583, 9
mid: mol2, SDF, SMILES, flexibase
-1.00,-0.31,-55.86,6,13,-1, 573.575, 9
84154701
 
#6

Nubbe Natural Products: NuBBe95
ref: mol2, SDF, SMILES, flexibase
1.22,-1.2,-11.75,6,11,0, 530.574, 8
mid: mol2, SDF, SMILES, flexibase
1.22,-0.11,-52.93,7,11,1, 531.582, 8
84154696
 
#7

Nubbe Natural Products: NuBBe94
ref: mol2, SDF, SMILES, flexibase
6.05,16.25,-16.05,0,6,0, 536.672, 2
84154694
 
#8

Nubbe Natural Products: NuBBe3
SureChEMBL: SCHEMBL8203741
ref: mol2, SDF, SMILES, flexibase
4.71,8.67,-47.36,1,4,-1, 289.351, 7
84154689
 
#9

Nubbe Natural Products: NuBBe13
ref: mol2, SDF, SMILES, flexibase
3.44,6.07,-10.94,0,6,0, 370.401, 4
84154686
 
#10

Nubbe Natural Products: NuBBe103
ref: mol2, SDF, SMILES, flexibase
1.16,-1.81,-48.48,7,14,0, 586.55, 9
hi: mol2, SDF, SMILES, flexibase
1.16,-2.42,-62.81,6,14,-1, 585.542, 9
84154682
 
#11

Nubbe Natural Products: NuBBE86
ref: mol2, SDF, SMILES, flexibase
3.12,4.35,-14.47,1,8,0, 432.469, 7
18283989
 
#12

Nubbe Natural Products: NuBBE85
ref: mol2, SDF, SMILES, flexibase
4.17,6,-13.59,0,7,0, 400.427, 4
84154675
 
#13

Nubbe Natural Products: NuBBE830
ref: mol2, SDF, SMILES, flexibase
1.84,9.02,-17.58,0,7,0, 388.416, 3
84154674
 
#14

Nubbe Natural Products: NuBBE829
ref: mol2, SDF, SMILES, flexibase
1.84,9.24,-12.62,0,7,0, 388.416, 3
84154672
 
#15

Nubbe Natural Products: NuBBE828
ref: mol2, SDF, SMILES, flexibase
2.15,10.42,-19.72,0,9,0, 448.468, 7
84154669
 
#16

Nubbe Natural Products: NuBBE827
PubChem: 325606
ref: mol2, SDF, SMILES, flexibase
1.35,8.23,-23.34,0,10,0, 464.467, 7
84154666
 
#17

Nubbe Natural Products: NuBBE82
ref: mol2, SDF, SMILES, flexibase
3.85,5.06,-13.98,1,7,0, 402.443, 5
84154664
 
#18

Nubbe Natural Products: NuBBE769
ref: mol2, SDF, SMILES, flexibase
0.41,-1.76,-7.74,2,4,0, 232.33, 6
84154661
 
#19

Nubbe Natural Products: NuBBE767
ref: mol2, SDF, SMILES, flexibase
3.40,6.91,-6.39,0,3,0, 245.731, 6
84154659
 
#20

Nubbe Natural Products: NuBBE766
ref: mol2, SDF, SMILES, flexibase
3.16,8.39,-8.21,0,6,0, 344.458, 12
84154656
 
#21

Nubbe Natural Products: NuBBE765
ref: mol2, SDF, SMILES, flexibase
2.50,5.05,-5.19,0,4,0, 246.719, 6
84154652
 
#22

Nubbe Natural Products: NuBBE764
ref: mol2, SDF, SMILES, flexibase
2.31,5.36,-9.56,1,5,0, 298.389, 6
84154649
 
#23

Nubbe Natural Products: NuBBE763
ref: mol2, SDF, SMILES, flexibase
2.85,7.85,-12.06,0,6,0, 270.31, 8
84154646
 
#24

Nubbe Natural Products: NuBBE762
ref: mol2, SDF, SMILES, flexibase
2.29,7.07,-12.16,0,6,0, 256.283, 7
84154643
 
#25

Nubbe Natural Products: NuBBE760
ref: mol2, SDF, SMILES, flexibase
5.09,12.38,-11.65,0,8,0, 416.521, 15
34294468
 
#26

FineTech: FT-0601935
Nubbe Natural Products: NuBBE76
PubChem: 10135641
ref: mol2, SDF, SMILES, flexibase
8.30,13.09,-1.44,1,1,0, 400.691, 5
84154635
 
#27

Nubbe Natural Products: NuBBE759
ref: mol2, SDF, SMILES, flexibase
3.97,10.82,-11.79,0,8,0, 388.467, 13
84154632
 
#28

Nubbe Natural Products: NuBBE757
ref: mol2, SDF, SMILES, flexibase
1.90,5.11,-46.51,0,3,-1, 202.642, 3
84154630
 
#29

Nubbe Natural Products: NuBBE756
ref: mol2, SDF, SMILES, flexibase
0.17,4.78,-96.39,0,6,-2, 258.28, 6
84154624
 
#30

Nubbe Natural Products: NuBBE754
ref: mol2, SDF, SMILES, flexibase
0.81,3.57,-48.25,1,5,-1, 255.3, 3
84154619
 
#31

Nubbe Natural Products: NuBBE752
ref: mol2, SDF, SMILES, flexibase
0.98,7.22,-101.71,0,8,-2, 302.289, 7
84154617
 
#32

Nubbe Natural Products: NuBBE751
ref: mol2, SDF, SMILES, flexibase
2.81,6.69,-8.01,0,6,0, 276.701, 6
84154611
 
#33

Nubbe Natural Products: NuBBE75
ref: mol2, SDF, SMILES, flexibase
7.84,14.89,-3.52,0,1,0, 424.713, 0
84154608
 
#34

Nubbe Natural Products: NuBBE748
ref: mol2, SDF, SMILES, flexibase
2.15,6.78,-8.71,0,6,0, 316.404, 10
84154603
 
#35

Nubbe Natural Products: NuBBE745
ref: mol2, SDF, SMILES, flexibase
1.80,4.57,-9.79,1,5,0, 284.362, 5
84154598
 
#36

Nubbe Natural Products: NuBBE743
ref: mol2, SDF, SMILES, flexibase
2.96,9.22,-12.27,0,8,0, 360.413, 11
84154596
 
#37

Nubbe Natural Products: NuBBE742
ref: mol2, SDF, SMILES, flexibase
4.92,6.95,-1.67,1,1,0, 234.383, 1
5161168
 
#38

Nubbe Natural Products: NuBBE738
PubChem: 6443439
ref: mol2, SDF, SMILES, flexibase
2.63,6.07,-9.24,0,4,0, 220.224, 4

Similar to: 7602267, 8615840, 8615841, 8615842, 17316678, ... 9 in total.
84154589
 
#39

Nubbe Natural Products: NuBBE73
ref: mol2, SDF, SMILES, flexibase
8.61,14.72,-3.29,0,1,0, 426.729, 1
33779734
 
#40

ChemDB: 6424139
Nubbe Natural Products: NuBBE72
PubChem: 5205968
ref: mol2, SDF, SMILES, flexibase
8.55,16.55,-4,0,2,0, 468.766, 2

Similar to: 3978352, 3978353, 3978354, 3978355, 3984053, ... 9 in total.
1653303
 
#41

TCM Database @ Taiwan: 43084
ChemDB: 5263150
Food Database: FDB008612
HMDB Endogenous: HMDB31924
HMDB Food: HMDB31924...12 total

ref: mol2, SDF, SMILES, flexibase
6.51,8.96,-5.89,2,2,0, 314.469, 8
84154579
 
#42

Nubbe Natural Products: NuBBE69
ref: mol2, SDF, SMILES, flexibase
3.42,3.19,-12.29,2,6,0, 372.417, 7
5760641
 
#43

ChemDB: 7654045
Nubbe Natural Products: NuBBE660
PubChem: 176796
ref: mol2, SDF, SMILES, flexibase
2.97,10.22,-46.88,2,7,-1, 300.77, 9
lo: mol2, SDF, SMILES, flexibase
2.97,8.24,-9.74,3,7,0, 301.778, 9

Similar to: 5853837, 4686427, 1770008, 4476008, 1567469, ... 5 in total.
84154572
 
#44

Nubbe Natural Products: NuBBE658
PubChem: 14482736
SureChEMBL: SCHEMBL9999124
ref: mol2, SDF, SMILES, flexibase
0.53,1.98,-7.06,1,2,0, 142.198, 1
84154567
 
#45

Nubbe Natural Products: NuBBE657
PubChem: 58562508
SureChEMBL: SCHEMBL2634869
ref: mol2, SDF, SMILES, flexibase
1.03,2.91,-6.46,1,2,0, 156.225, 2
84154564
 
#46

Nubbe Natural Products: NuBBE656
PubChem: 46182914
ref: mol2, SDF, SMILES, flexibase
1.84,1.16,-3.03,2,2,0, 172.268, 2
84154558
 
#47

Nubbe Natural Products: NuBBE652
ref: mol2, SDF, SMILES, flexibase
6.29,14.79,-16.91,1,8,0, 546.701, 14
84154556
 
#48

Nubbe Natural Products: NuBBE65
ref: mol2, SDF, SMILES, flexibase
-0.89,-8.82,-18.16,9,12,0, 466.395, 3
84154553
 
#49

Food Database: FDB012470
HMDB Food: HMDB34178
Human Metabolome Database: HMDB34178
Nubbe Natural Products: NuBBE643
Urine Metabolome: HMDB34178...5 total

ref: mol2, SDF, SMILES, flexibase
3.64,5.17,-9.79,2,4,0, 328.408, 3
84154546
 
#50

Nubbe Natural Products: NuBBE641
PubChem: 10606660
ref: mol2, SDF, SMILES, flexibase
7.26,17.99,-56.81,0,4,-1, 437.6, 12
84154544
 
#51

Nubbe Natural Products: NuBBE640b
ref: mol2, SDF, SMILES, flexibase
7.96,22.3,-22.38,0,11,0, 684.823, 20
84154541
 
#52

Nubbe Natural Products: NuBBE640
ref: mol2, SDF, SMILES, flexibase
7.96,22.05,-27.03,0,11,0, 684.823, 20
84154536
 
#53

Nubbe Natural Products: NuBBE64
ref: mol2, SDF, SMILES, flexibase
-0.40,-6.73,-16.23,8,11,0, 450.396, 3
84154533
 
#54

Nubbe Natural Products: NuBBE639b
ref: mol2, SDF, SMILES, flexibase
7.96,22.23,-23.76,0,11,0, 684.823, 20
84154529
 
#55

Nubbe Natural Products: NuBBE639
ref: mol2, SDF, SMILES, flexibase
7.96,22.18,-27.03,0,11,0, 684.823, 20
84154526
 
#56

Nubbe Natural Products: NuBBE638b
ref: mol2, SDF, SMILES, flexibase
7.26,18.08,-21.06,1,10,0, 642.786, 18
84154522
 
#57

Nubbe Natural Products: NuBBE638
ref: mol2, SDF, SMILES, flexibase
7.26,17.79,-21.27,1,10,0, 642.786, 18
84154517
 
#58

Nubbe Natural Products: NuBBE637b
ref: mol2, SDF, SMILES, flexibase
6.47,13.46,-16.24,2,8,0, 572.739, 15
84154512
 
#59

Nubbe Natural Products: NuBBE637
ref: mol2, SDF, SMILES, flexibase
6.47,12.6,-15.5,2,8,0, 572.739, 15
84154508
 
#60

Nubbe Natural Products: NuBBE636b
ref: mol2, SDF, SMILES, flexibase
6.55,15.04,-22.08,2,9,0, 600.749, 16
84154505
 
#61

Nubbe Natural Products: NuBBE636
ref: mol2, SDF, SMILES, flexibase
6.55,14.21,-21.04,2,9,0, 600.749, 16
84154501
 
#62

Nubbe Natural Products: NuBBE635b
ref: mol2, SDF, SMILES, flexibase
6.55,14.76,-18.04,2,9,0, 600.749, 16
84154496
 
#63

Nubbe Natural Products: NuBBE635
ref: mol2, SDF, SMILES, flexibase
6.55,13.74,-18.47,2,9,0, 600.749, 16
84154492
 
#64

Nubbe Natural Products: NuBBE634
ref: mol2, SDF, SMILES, flexibase
4.82,10.34,-25.13,3,3,1, 264.437, 8
84154485
 
#65

Nubbe Natural Products: NuBBE63
ref: mol2, SDF, SMILES, flexibase
-2.11,-13.3,-20.07,11,16,0, 612.537, 6
84154479
 
#66

Nubbe Natural Products: NuBBE62
ref: mol2, SDF, SMILES, flexibase
-0.19,-4.66,-10.35,5,8,0, 386.441, 5
84154474
 
#67

Nubbe Natural Products: NuBBE615
ref: mol2, SDF, SMILES, flexibase
2.33,6.84,-54.65,1,5,-1, 309.382, 4
lo: mol2, SDF, SMILES, flexibase
2.33,4.95,-10.96,2,5,0, 310.39, 4
84154472
 
#68

Nubbe Natural Products: NuBBE614
ref: mol2, SDF, SMILES, flexibase
1.63,2.9,-53.48,2,4,-1, 267.345, 2
lo: mol2, SDF, SMILES, flexibase
1.63,0.9,-7.69,3,4,0, 268.353, 2
84154469
 
#69

Nubbe Natural Products: NuBBE610
ref: mol2, SDF, SMILES, flexibase
2.48,6.53,-16.73,3,8,0, 523.626, 4
84154468
 
#70

Nubbe Natural Products: NuBBE61
ref: mol2, SDF, SMILES, flexibase
6.62,16.31,-16.81,1,7,0, 562.703, 11
84154467
 
#71

Nubbe Natural Products: NuBBE609
ref: mol2, SDF, SMILES, flexibase
2.19,6.15,-17.18,3,8,0, 523.626, 4
84154462
 
#72

Nubbe Natural Products: NuBBE606
PubChem: 185302
ref: mol2, SDF, SMILES, flexibase
9.35,20.91,-4.26,0,2,0, 558.891, 6
84154458
 
#73

Nubbe Natural Products: NuBBE605
ref: mol2, SDF, SMILES, flexibase
9.38,19.56,-4.01,0,2,0, 524.874, 7
84154455
 
#74

Nubbe Natural Products: NuBBE60
ref: mol2, SDF, SMILES, flexibase
6.21,15.36,-18.15,1,7,0, 536.665, 10
84154451
 
#75

TCM Database @ Taiwan: 34428
ChEMBL19: CHEMBL2349426
Nubbe Natural Products: NuBBE6
ref: mol2, SDF, SMILES, flexibase
-0.06,-1.51,-17.92,5,9,0, 368.338, 6
84154448
 
#76

Nubbe Natural Products: NuBBE593
ref: mol2, SDF, SMILES, flexibase
0.60,1.51,-50.74,2,6,-1, 237.187, 1
84154443
 
#77

Nubbe Natural Products: NuBBE592
ref: mol2, SDF, SMILES, flexibase
3.84,8.27,-10.71,0,5,0, 354.402, 3
84154441
 
#78

Nubbe Natural Products: NuBBE591
ref: mol2, SDF, SMILES, flexibase
4.01,8.23,-8.6,0,4,0, 322.36, 1
900260
 
#79

Nubbe Natural Products: NuBBE590
ref: mol2, SDF, SMILES, flexibase
4.74,8.69,-8.13,0,4,0, 324.376, 1
84154431
 
#80

Nubbe Natural Products: NuBBE59
ref: mol2, SDF, SMILES, flexibase
6.21,15.97,-13.94,1,7,0, 536.665, 10
84154427
 
#81

Nubbe Natural Products: NuBBE589
ref: mol2, SDF, SMILES, flexibase
3.55,5.72,-8.73,1,5,0, 340.375, 1
84154419
 
#82

Nubbe Natural Products: NuBBE587
ref: mol2, SDF, SMILES, flexibase
2.82,4.99,-8.85,1,5,0, 338.359, 1
84154417
 
#83

Nubbe Natural Products: NuBBE586
ref: mol2, SDF, SMILES, flexibase
2.97,6.42,-14.66,2,5,0, 356.418, 5
84154412
 
#84

Nubbe Natural Products: NuBBE585
ref: mol2, SDF, SMILES, flexibase
2.45,5.82,-15.17,2,5,0, 330.38, 4
84154407
 
#85

Nubbe Natural Products: NuBBE584
ref: mol2, SDF, SMILES, flexibase
2.97,6.38,-15.82,2,5,0, 356.418, 5
84154402
 
#86

Nubbe Natural Products: NuBBE583
ref: mol2, SDF, SMILES, flexibase
2.45,5.61,-16.62,2,5,0, 330.38, 4
84154397
 
#87

Nubbe Natural Products: NuBBE582
ref: mol2, SDF, SMILES, flexibase
4.16,14.1,-18.94,0,7,0, 440.492, 9
84154392
 
#88

Nubbe Natural Products: NuBBE581
ref: mol2, SDF, SMILES, flexibase
2.97,6.25,-14.23,2,5,0, 356.418, 5
84154387
 
#89

Nubbe Natural Products: NuBBE580
ref: mol2, SDF, SMILES, flexibase
3.64,13.33,-22.02,0,7,0, 414.454, 8
84154382
 
#90

Nubbe Natural Products: NuBBE58
ref: mol2, SDF, SMILES, flexibase
7.33,20.54,-19.63,0,8,0, 604.74, 13
84154378
 
#91

Nubbe Natural Products: NuBBE579
PubChem: 53261292
ref: mol2, SDF, SMILES, flexibase
2.45,5.48,-15.26,2,5,0, 330.38, 4
84154374
 
#92

Nubbe Natural Products: NuBBE578
ref: mol2, SDF, SMILES, flexibase
4.34,14.58,-18.12,0,6,0, 398.455, 11
84154372
 
#93

NPACT Database: NPACT00099
Nubbe Natural Products: NuBBE577
ref: mol2, SDF, SMILES, flexibase
2.33,6.53,-9.38,1,4,0, 332.44, 0
84154365
 
#94

NPACT Database: NPACT00044
Nubbe Natural Products: NuBBE575
ref: mol2, SDF, SMILES, flexibase
2.35,7.89,-39.12,1,4,-1, 331.432, 0
mid: mol2, SDF, SMILES, flexibase
2.35,7.31,-12.83,2,4,0, 332.44, 0
84154348
 
#95

Nubbe Natural Products: NuBBE571
ref: mol2, SDF, SMILES, flexibase
2.73,5.5,-16.59,1,4,0, 332.44, 0
hi: mol2, SDF, SMILES, flexibase
2.73,5.93,-41.22,0,4,-1, 331.432, 0
84154343
 
#96

Nubbe Natural Products: NuBBE570
ref: mol2, SDF, SMILES, flexibase
2.53,5.51,-14.27,2,4,0, 334.456, 0
84154341
 
#97

Nubbe Natural Products: NuBBE57
ref: mol2, SDF, SMILES, flexibase
6.43,16.41,-20.2,1,9,0, 594.701, 12
84154336
 
#98

Nubbe Natural Products: NuBBE569
ref: mol2, SDF, SMILES, flexibase
0.55,4.14,-12.31,1,7,0, 364.394, 1
84154330
 
#99

Nubbe Natural Products: NuBBE568
ref: mol2, SDF, SMILES, flexibase
0.01,3.37,-17.36,2,8,0, 380.393, 4
84154325
 
#100

Nubbe Natural Products: NuBBE56
PubChem: 56845207
ref: mol2, SDF, SMILES, flexibase
0.35,-8.11,-21.56,8,14,0, 578.523, 5
hi: mol2, SDF, SMILES, flexibase
0.35,-7.12,-63.78,7,14,-1, 577.515, 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 = 685 ) limit 0,100

Smiles were