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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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2575407
 
#1

Molport: MolPort-019-931-171, MolPort-002-317-386
Alinda: IBS-B0014865
Alinda Building Blocks: ALBB-014865
Ark Pharm Building Blocks: AK125867
ChemBridge BuildingBlocks: 4042562...18 total

ref: mol2, SDF, SMILES, flexibase
0.46,-1.25,-10.48,2,4,0, 161.164, 0
1389925
 
#2

Molport: MolPort-002-317-388
Chemivate: CH000022
KeyOrganics: 4P-723
Mcule: MCULE-2921894772
ChemDB: 4708554...7 total

ref: mol2, SDF, SMILES, flexibase
0.88,3.49,-9.06,2,4,0, 185.186, 0

Similar to: 34578541,
528925
 
#3

eMolecules: 2039607
Molport: MolPort-002-317-122
AKOS: AKOS003943282
ChemBridge: 7938099
Chemivate: CH000110...13 total

ref: mol2, SDF, SMILES, flexibase
1.87,0.48,-22.22,1,5,0, 265.272, 2

Similar to: 9029363, 9029364,
236440
 
#4

eMolecules: 1471674
Molport: MolPort-001-911-885
AKOS: AKOS003943381
Chemivate: CH000118
Mcule: MCULE-3501697372...15 total

ref: mol2, SDF, SMILES, flexibase
2.03,7.56,-20.57,1,5,0, 283.262, 2

Similar to: 9029363,
2890175
 
#5

eMolecules: 2271061
Molport: MolPort-002-099-261
AKOS: AKOS003943382
Chemivate: CH000119
Mcule: MCULE-7545318592...16 total

ref: mol2, SDF, SMILES, flexibase
1.93,6.49,-21.74,1,6,0, 295.298, 3
4511223
 
#6

eMolecules: 1542316
Molport: MolPort-002-023-896
AKOS: AKOS000552501
Asinex: BAS12833653
ChemBridge: 9030753...13 total

ref: mol2, SDF, SMILES, flexibase
1.61,-0.12,-20.45,1,5,0, 271.301, 2
308548
 
#7

eMolecules: 2181451
Molport: MolPort-002-317-512
AKOS: AKOS000606468
ChemBridge: 6952697
Chemivate: CH000154...18 total

ref: mol2, SDF, SMILES, flexibase
1.77,0.61,-19.13,1,5,0, 289.291, 2
35021695
 
#8

Chemivate: CH000001
PubChem: 44782649
ref: mol2, SDF, SMILES, flexibase
0.45,4.4,-16.69,1,7,0, 312.329, 3
35021697
 
#9

Chemivate: CH000002
PubChem: 44782650
ref: mol2, SDF, SMILES, flexibase
1.35,6.72,-15.74,1,6,0, 298.346, 5
35021700
 
#10

Chemivate: CH000003
PubChem: 44782651
ref: mol2, SDF, SMILES, flexibase
1.74,4.48,-15.9,2,6,0, 284.319, 5
35021703
 
#11

Chemivate: CH000004
PubChem: 44782652
ref: mol2, SDF, SMILES, flexibase
0.23,0.39,-17.43,3,7,0, 286.291, 5
35021706
 
#12

Chemivate: CH000005
PubChem: 44782653
ref: mol2, SDF, SMILES, flexibase
0.89,5,-50.11,3,7,1, 314.369, 6

Similar to: 35021728, 35021928,
35021709
 
#13

Chemivate: CH000006
PubChem: 44782654
ref: mol2, SDF, SMILES, flexibase
1.51,6.83,-15.84,1,6,0, 310.357, 3
35021712
 
#14

Chemivate: CH000007
PubChem: 44782655
ref: mol2, SDF, SMILES, flexibase
3.15,7.14,-15.43,2,6,0, 338.411, 5
35021714
 
#15

Chemivate: CH000008
PubChem: 44782656
ref: mol2, SDF, SMILES, flexibase
2.26,6.73,-15.44,2,6,0, 332.363, 5
35021717
 
#16

Chemivate: CH000009
PubChem: 44782657
ref: mol2, SDF, SMILES, flexibase
2.15,5.85,-15.32,2,6,0, 338.392, 5
35021720
 
#17

Chemivate: CH000010
PubChem: 44782658
ref: mol2, SDF, SMILES, flexibase
1.85,5.45,-19.01,3,8,0, 372.388, 5
35021722
 
#18

Chemivate: CH000011
PubChem: 44782659
ref: mol2, SDF, SMILES, flexibase
2.66,7.5,-17.7,2,6,0, 346.39, 6
35021726
 
#19

Chemivate: CH000012
PubChem: 44782660
ref: mol2, SDF, SMILES, flexibase
0.84,2.79,-16.23,2,7,0, 300.318, 6
35021728
 
#20

Chemivate: CH000013
PubChem: 44782661
ref: mol2, SDF, SMILES, flexibase
0.00,2.05,-20.75,3,8,0, 327.344, 6

Similar to: 35021706,
35021729
 
#21

Chemivate: CH000014
PubChem: 10495854
ref: mol2, SDF, SMILES, flexibase
2.69,8.44,-17.43,1,6,0, 319.32, 4
35021732
 
#22

Chemivate: CH000015
PubChem: 44782662
ref: mol2, SDF, SMILES, flexibase
-0.42,5.26,-51.34,1,6,-1, 242.214, 3
35021736
 
#23

Chemivate: CH000016
ChEMBL19: CHEMBL2158179
PubChem: 15446492
ref: mol2, SDF, SMILES, flexibase
2.28,7.2,-19.49,1,6,0, 295.298, 4
35021738
 
#24

Chemivate: CH000017
PubChem: 10618886
ref: mol2, SDF, SMILES, flexibase
3.15,9.69,-16.6,1,7,0, 366.373, 7

Similar to: 38538908, 39044541,
35021741
 
#25

Chemivate: CH000018
PubChem: 21861341
ref: mol2, SDF, SMILES, flexibase
2.02,6.52,-17.72,1,6,0, 301.327, 4
35021744
 
#26

Chemivate: CH000019
PubChem: 44782663
ref: mol2, SDF, SMILES, flexibase
1.08,5.06,-15,1,6,0, 247.254, 5
35021746
 
#27

Chemivate: CH000021
PubChem: 44782664
ref: mol2, SDF, SMILES, flexibase
1.97,6.29,-9.71,1,4,0, 257.318, 3
35021749
 
#28

Chemivate: CH000024
PubChem: 44782665
ref: mol2, SDF, SMILES, flexibase
0.81,4.3,-13.86,1,6,0, 253.283, 5
35021752
 
#29

Molport: MolPort-002-317-390, MolPort-019-931-172
Alinda Building Blocks: ALBB-014866
ChemBridge BuildingBlocks: 4042887
ChemDiv BuildingBlocks: BB12-1097
Chemivate: CH000025...15 total

ref: mol2, SDF, SMILES, flexibase
0.20,1.56,-9.36,2,4,0, 167.193, 0
35021755
 
#30

Chemivate: CH000026
PubChem: 44782666
ref: mol2, SDF, SMILES, flexibase
-0.83,4.51,-59.33,2,6,0, 219.2, 3
35021758
 
#31

Chemivate: CH000028
PubChem: 44782667
ref: mol2, SDF, SMILES, flexibase
0.94,5.52,-18.13,1,6,0, 274.324, 5
35021762
 
#32

Chemivate: CH000029
PubChem: 44782668
ref: mol2, SDF, SMILES, flexibase
1.32,3.28,-18.12,2,6,0, 260.297, 5
35021764
 
#33

Chemivate: CH000030
PubChem: 44782669
ref: mol2, SDF, SMILES, flexibase
-0.19,-0.81,-19.69,3,7,0, 262.269, 5
35021766
 
#34

Chemivate: CH000031
PubChem: 44782670
ref: mol2, SDF, SMILES, flexibase
0.47,4.26,-91.69,4,7,2, 291.355, 6

Similar to: 35021879, 35022106,
35021770
 
#35

Chemivate: CH000032
PubChem: 44782671
ref: mol2, SDF, SMILES, flexibase
1.10,5.63,-18.19,1,6,0, 286.335, 3
35021771
 
#36

Chemivate: CH000033
PubChem: 44782672
ref: mol2, SDF, SMILES, flexibase
0.03,3.2,-18.97,1,7,0, 288.307, 3
35021773
 
#37

Chemivate: CH000034
PubChem: 44782673
ref: mol2, SDF, SMILES, flexibase
0.68,4.75,-16.82,1,6,0, 280.353, 5
35021776
 
#38

Chemivate: CH000035
PubChem: 44782674
ref: mol2, SDF, SMILES, flexibase
1.06,2.52,-16.91,2,6,0, 266.326, 5
35021778
 
#39

Chemivate: CH000036
PubChem: 44782675
ref: mol2, SDF, SMILES, flexibase
-0.45,-1.57,-18.43,3,7,0, 268.298, 5
35021779
 
#40

Chemivate: CH000037
PubChem: 44782676, 51675976
ref: mol2, SDF, SMILES, flexibase
0.21,3.5,-91.59,4,7,2, 297.384, 6

Similar to: 35021808,
35021782
 
#41

Chemivate: CH000038
PubChem: 44782677
ref: mol2, SDF, SMILES, flexibase
0.83,4.86,-16.94,1,6,0, 292.364, 3
35021784
 
#42

Chemivate: CH000039
PubChem: 44782678
ref: mol2, SDF, SMILES, flexibase
-0.23,2.43,-17.84,1,7,0, 294.336, 3
35021787
 
#43

Chemivate: CH000040
PubChem: 44782679
ref: mol2, SDF, SMILES, flexibase
2.47,5.17,-16.48,2,6,0, 320.418, 5
35021788
 
#44

Chemivate: CH000041
PubChem: 44782680
ref: mol2, SDF, SMILES, flexibase
1.58,4.77,-16.37,2,6,0, 314.37, 5
35021791
 
#45

Chemivate: CH000042
PubChem: 44782681
ref: mol2, SDF, SMILES, flexibase
0.29,3,-17.9,2,7,0, 315.358, 5
lo: mol2, SDF, SMILES, flexibase
0.29,3.46,-51.13,3,7,1, 316.366, 5
35021793
 
#46

Chemivate: CH000043
PubChem: 44782682
ref: mol2, SDF, SMILES, flexibase
1.48,3.88,-16.21,2,6,0, 320.399, 5
35021796
 
#47

Chemivate: CH000044
PubChem: 44782683
ref: mol2, SDF, SMILES, flexibase
1.18,3.48,-19.9,3,8,0, 354.395, 5
35021799
 
#48

Chemivate: CH000045
PubChem: 44782684
ref: mol2, SDF, SMILES, flexibase
1.98,5.54,-18.74,2,6,0, 328.397, 6
35021802
 
#49

Chemivate: CH000046
PubChem: 44782685
ref: mol2, SDF, SMILES, flexibase
0.17,0.83,-17.1,2,7,0, 282.325, 6
35021803
 
#50

Chemivate: CH000047
PubChem: 44782686
ref: mol2, SDF, SMILES, flexibase
-0.67,0.1,-21.62,3,8,0, 309.351, 6
35021805
 
#51

Chemivate: CH000048
PubChem: 44782687
ref: mol2, SDF, SMILES, flexibase
0.06,0.23,-18.69,2,8,0, 337.405, 6
mid: mol2, SDF, SMILES, flexibase
0.06,2.49,-53.97,3,8,1, 338.413, 6
35021808
 
#52

Chemivate: CH000049
PubChem: 44782688
ref: mol2, SDF, SMILES, flexibase
-0.18,2.35,-17.08,1,7,0, 307.379, 3
mid: mol2, SDF, SMILES, flexibase
-0.18,4.7,-55.09,2,7,1, 308.387, 3

Similar to: 35021779,
35021810
 
#53

Chemivate: CH000050
PubChem: 44782689
ref: mol2, SDF, SMILES, flexibase
0.94,6.42,-20.34,1,8,0, 364.427, 6
35021812
 
#54

Chemivate: CH000051
PubChem: 44782690
ref: mol2, SDF, SMILES, flexibase
1.21,6.06,-18.27,1,7,0, 383.477, 5
mid: mol2, SDF, SMILES, flexibase
1.21,8.26,-58.59,2,7,1, 384.485, 5
35021815
 
#55

Chemivate: CH000052
PubChem: 44782691
ref: mol2, SDF, SMILES, flexibase
1.74,4.84,-17.07,2,6,0, 332.36, 5
35021818
 
#56

Chemivate: CH000053
PubChem: 44782692
ref: mol2, SDF, SMILES, flexibase
1.59,4.11,-17.66,2,7,0, 344.396, 6
35021820
 
#57

Chemivate: CH000054
PubChem: 44782693
ref: mol2, SDF, SMILES, flexibase
2.86,5.74,-17.17,2,6,0, 383.26, 5
35021823
 
#58

Chemivate: CH000056
PubChem: 44782694
ref: mol2, SDF, SMILES, flexibase
0.81,3.76,-21.68,2,7,0, 329.385, 6
lo: mol2, SDF, SMILES, flexibase
0.81,4.11,-48.01,3,7,1, 330.393, 6
35021826
 
#59

Chemivate: CH000057
PubChem: 44782695
ref: mol2, SDF, SMILES, flexibase
2.13,5.59,-21.78,3,7,0, 367.434, 6
35021830
 
#60

Chemivate: CH000058
PubChem: 44782696
ref: mol2, SDF, SMILES, flexibase
0.42,2.79,-16.02,2,8,0, 310.335, 7
35021833
 
#61

Chemivate: CH000059
PubChem: 44782697
ref: mol2, SDF, SMILES, flexibase
1.33,4.66,-16.97,2,7,0, 342.38, 6
35021836
 
#62

Chemivate: CH000060
PubChem: 44782698
ref: mol2, SDF, SMILES, flexibase
1.49,4.73,-17.07,2,7,0, 360.37, 6
35021839
 
#63

Chemivate: CH000061
PubChem: 44782699
ref: mol2, SDF, SMILES, flexibase
0.47,3.48,-18.47,3,8,0, 343.368, 5
35021843
 
#64

Chemivate: CH000062
PubChem: 44782700
ref: mol2, SDF, SMILES, flexibase
-0.76,1.73,-19.36,3,9,0, 344.356, 5
35021845
 
#65

Chemivate: CH000063
PubChem: 44782701
ref: mol2, SDF, SMILES, flexibase
0.37,2.5,-18.29,3,8,0, 349.397, 5
35021847
 
#66

Chemivate: CH000064
PubChem: 44782702
ref: mol2, SDF, SMILES, flexibase
1.74,4.65,-18.32,2,6,0, 300.343, 4
35021850
 
#67

Chemivate: CH000065
PubChem: 44782703
ref: mol2, SDF, SMILES, flexibase
1.91,4.72,-18.86,2,6,0, 318.333, 4
35021853
 
#68

Chemivate: CH000066
PubChem: 44782704
ref: mol2, SDF, SMILES, flexibase
1.18,2.82,-18.88,4,7,0, 315.358, 4
35021856
 
#69

Chemivate: CH000067
PubChem: 44782705
ref: mol2, SDF, SMILES, flexibase
0.80,3.21,-23.36,2,7,0, 307.36, 4
35021858
 
#70

Chemivate: CH000068
PubChem: 44782706
ref: mol2, SDF, SMILES, flexibase
0.73,2.19,-17.65,2,8,0, 355.398, 6
mid: mol2, SDF, SMILES, flexibase
0.73,4.46,-52.35,3,8,1, 356.406, 6
35021860
 
#71

Chemivate: CH000069
PubChem: 44782707
ref: mol2, SDF, SMILES, flexibase
2.73,5.93,-17.66,2,6,0, 314.389, 5
35021862
 
#72

Chemivate: CH000070
PubChem: 44782708
ref: mol2, SDF, SMILES, flexibase
1.84,5.53,-17.42,2,6,0, 308.341, 5
35021865
 
#73

Chemivate: CH000071
PubChem: 44782709
ref: mol2, SDF, SMILES, flexibase
0.55,3.76,-18.91,2,7,0, 309.329, 5
lo: mol2, SDF, SMILES, flexibase
0.55,4.22,-51.47,3,7,1, 310.337, 5
35021866
 
#74

Chemivate: CH000072
PubChem: 44782710
ref: mol2, SDF, SMILES, flexibase
1.74,4.64,-17.28,2,6,0, 314.37, 5
35021868
 
#75

Chemivate: CH000073
PubChem: 44782711
ref: mol2, SDF, SMILES, flexibase
1.44,4.24,-20.96,3,8,0, 348.366, 5
35021870
 
#76

Chemivate: CH000074
PubChem: 44782712
ref: mol2, SDF, SMILES, flexibase
2.25,6.3,-19.91,2,6,0, 322.368, 6
35021872
 
#77

Chemivate: CH000075
PubChem: 44782713
ref: mol2, SDF, SMILES, flexibase
0.43,1.59,-18.41,2,7,0, 276.296, 6
35021874
 
#78

Chemivate: CH000076
PubChem: 44782714
ref: mol2, SDF, SMILES, flexibase
-0.41,0.85,-22.64,3,8,0, 303.322, 6
35021877
 
#79

Chemivate: CH000077
PubChem: 44782715
ref: mol2, SDF, SMILES, flexibase
0.32,0.99,-19.84,2,8,0, 331.376, 6
mid: mol2, SDF, SMILES, flexibase
0.32,3.25,-54.09,3,8,1, 332.384, 6
35021879
 
#80

Chemivate: CH000078
PubChem: 44782716
ref: mol2, SDF, SMILES, flexibase
0.08,3.11,-18.21,1,7,0, 301.35, 3
mid: mol2, SDF, SMILES, flexibase
0.08,5.47,-55.28,2,7,1, 302.358, 3

Similar to: 35022106, 35021766,
35021881
 
#81

Chemivate: CH000079
PubChem: 44782717
ref: mol2, SDF, SMILES, flexibase
1.20,7.18,-21.45,1,8,0, 358.398, 6
35021883
 
#82

Chemivate: CH000080
PubChem: 44782718
ref: mol2, SDF, SMILES, flexibase
1.48,6.82,-19.39,1,7,0, 377.448, 5
mid: mol2, SDF, SMILES, flexibase
1.48,9.03,-58.48,2,7,1, 378.456, 5
35021887
 
#83

Chemivate: CH000081
PubChem: 44782719
ref: mol2, SDF, SMILES, flexibase
2.01,5.6,-18.08,2,6,0, 326.331, 5
35021890
 
#84

Chemivate: CH000082
PubChem: 44782720
ref: mol2, SDF, SMILES, flexibase
1.85,4.87,-18.99,2,7,0, 338.367, 6
35021892
 
#85

Chemivate: CH000083
PubChem: 44782721
ref: mol2, SDF, SMILES, flexibase
3.13,6.5,-18.22,2,6,0, 377.231, 5
35021895
 
#86

Chemivate: CH000085
PubChem: 44782722
ref: mol2, SDF, SMILES, flexibase
1.08,4.52,-22.82,2,7,0, 323.356, 6
lo: mol2, SDF, SMILES, flexibase
1.08,4.87,-48.39,3,7,1, 324.364, 6
35021899
 
#87

Chemivate: CH000086
PubChem: 44782723
ref: mol2, SDF, SMILES, flexibase
2.40,6.35,-22.93,3,7,0, 361.405, 6
35021903
 
#88

Chemivate: CH000087
PubChem: 44782724
ref: mol2, SDF, SMILES, flexibase
0.68,3.55,-17.08,2,8,0, 304.306, 7
35021906
 
#89

Chemivate: CH000088
PubChem: 44782725
ref: mol2, SDF, SMILES, flexibase
1.59,5.42,-18.16,2,7,0, 336.351, 6
35021909
 
#90

Chemivate: CH000089
PubChem: 44782726
ref: mol2, SDF, SMILES, flexibase
1.76,5.49,-18.14,2,7,0, 354.341, 6
35021912
 
#91

Chemivate: CH000090
PubChem: 44782727
ref: mol2, SDF, SMILES, flexibase
0.74,4.24,-19.36,3,8,0, 337.339, 5
35021915
 
#92

Chemivate: CH000091
PubChem: 44782728
ref: mol2, SDF, SMILES, flexibase
-0.50,2.49,-20.29,3,9,0, 338.327, 5
35021918
 
#93

Chemivate: CH000092
PubChem: 44782729
ref: mol2, SDF, SMILES, flexibase
0.64,3.26,-19.17,3,8,0, 343.368, 5
35021921
 
#94

Chemivate: CH000093
PubChem: 44782730
ref: mol2, SDF, SMILES, flexibase
2.17,5.49,-19.73,2,6,0, 312.304, 4
35021925
 
#95

Chemivate: CH000094
PubChem: 44782731
ref: mol2, SDF, SMILES, flexibase
0.97,4.96,-17.02,2,7,0, 333.351, 5
lo: mol2, SDF, SMILES, flexibase
0.97,5.42,-49.42,3,7,1, 334.359, 5
35021928
 
#96

Chemivate: CH000095
PubChem: 44782732
ref: mol2, SDF, SMILES, flexibase
0.49,4.31,-15.92,1,7,0, 325.372, 3
mid: mol2, SDF, SMILES, flexibase
0.49,6.66,-53.01,2,7,1, 326.38, 3

Similar to: 35021706,
35021931
 
#97

Chemivate: CH000096
PubChem: 44782733
ref: mol2, SDF, SMILES, flexibase
3.54,7.7,-16.29,2,6,0, 401.253, 5
35021934
 
#98

Chemivate: CH000097
PubChem: 44782734
ref: mol2, SDF, SMILES, flexibase
1.05,4.46,-17.6,3,8,0, 367.39, 5
35021937
 
#99

Chemivate: CH000098
PubChem: 44782735
ref: mol2, SDF, SMILES, flexibase
-1.22,3,-66.15,3,8,0, 276.252, 5
35021941
 
#100

Chemivate: CH000099
PubChem: 44782736
ref: mol2, SDF, SMILES, flexibase
0.21,6.65,-77.66,2,8,0, 330.344, 4

Old detail retrieval took 2 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 = 352 ) limit 0,100

Smiles were