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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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66324077
 
#1

MicroCombiChem: MCC1732
lo: mol2, SDF, SMILES, flexibase
-5.01,7.58,-46.55,0,9,0, 347.327, 4
66324076
 
#2

MicroCombiChem: MCC1730
lo: mol2, SDF, SMILES, flexibase
-4.74,8.7,-15.37,0,9,0, 376.389, 6
66324075
 
#3

MicroCombiChem: MCC1729
lo: mol2, SDF, SMILES, flexibase
-5.25,3.93,-16.18,2,9,0, 347.351, 4
66324050
 
#4

MicroCombiChem: MCC3461
ref: mol2, SDF, SMILES, flexibase
0.92,5.87,-39.36,1,8,-1, 326.288, 3
66324049
 
#5

MicroCombiChem: MCC3430
ref: mol2, SDF, SMILES, flexibase
0.82,6.32,-24.77,1,7,0, 326.356, 4
66324048
 
#6

MicroCombiChem: MCC3428
ref: mol2, SDF, SMILES, flexibase
1.06,7.31,-26.79,0,6,0, 311.341, 3
66324047
 
#7

MicroCombiChem: MCC3410
ref: mol2, SDF, SMILES, flexibase
5.79,10.74,-50.02,1,6,-1, 419.501, 9
mid: mol2, SDF, SMILES, flexibase
5.15,11.58,-16.82,2,6,0, 420.509, 10
66324046
 
#8

MicroCombiChem: MCC3409
ref: mol2, SDF, SMILES, flexibase
4.58,9.59,-8.21,2,6,0, 392.455, 7
mid: mol2, SDF, SMILES, flexibase
4.55,9.3,-50.62,1,6,-1, 391.447, 6
mid: mol2, SDF, SMILES, flexibase
3.55,7.74,-11.98,1,6,0, 392.455, 6
66324045
 
#9

MicroCombiChem: MCC3409
ref: mol2, SDF, SMILES, flexibase
4.58,9.7,-7.82,2,6,0, 392.455, 7
mid: mol2, SDF, SMILES, flexibase
3.55,7.74,-12.39,1,6,0, 392.455, 6
mid: mol2, SDF, SMILES, flexibase
4.55,9.29,-50.66,1,6,-1, 391.447, 6
66324044
 
#10

MicroCombiChem: MCC3408
ref: mol2, SDF, SMILES, flexibase
4.79,8.93,-49.1,1,6,-1, 417.485, 5
lo: mol2, SDF, SMILES, flexibase
5.28,10.58,-8.2,2,6,0, 418.493, 6
66324043
 
#11

MicroCombiChem: MCC3406
ref: mol2, SDF, SMILES, flexibase
3.08,8.49,-17.21,2,6,0, 364.401, 6
mid: mol2, SDF, SMILES, flexibase
3.71,4.95,-47.11,1,6,-1, 363.393, 5
mid: mol2, SDF, SMILES, flexibase
2.71,5.98,-14.28,1,6,0, 364.401, 5
66324042
 
#12

MicroCombiChem: MCC3405
ref: mol2, SDF, SMILES, flexibase
2.22,6.14,-14.2,1,5,0, 340.766, 2
66324041
 
#13

MicroCombiChem: MCC3404
ref: mol2, SDF, SMILES, flexibase
5.36,7.87,-58.25,1,6,-1, 408.437, 4
mid: mol2, SDF, SMILES, flexibase
5.36,7.1,-17.24,2,6,0, 409.445, 4
66324040
 
#14

MicroCombiChem: MCC3401
ref: mol2, SDF, SMILES, flexibase
2.89,7,-49.47,1,6,-1, 349.366, 4
hi: mol2, SDF, SMILES, flexibase
3.34,6.75,-50.42,1,6,-1, 349.366, 4
lo: mol2, SDF, SMILES, flexibase
2.70,6.67,-17.3,2,6,0, 350.374, 5
66324039
 
#15

MicroCombiChem: MCC3400
ref: mol2, SDF, SMILES, flexibase
4.07,7.39,-46.77,1,6,-1, 391.447, 5
lo: mol2, SDF, SMILES, flexibase
3.89,9.16,-7.98,2,6,0, 392.455, 6
66324038
 
#16

MicroCombiChem: MCC3398
ref: mol2, SDF, SMILES, flexibase
2.31,5.54,-12.21,1,5,0, 314.385, 6
66324037
 
#17

MicroCombiChem: MCC3387
ref: mol2, SDF, SMILES, flexibase
2.57,5.82,-51.91,2,7,-1, 351.338, 4
hi: mol2, SDF, SMILES, flexibase
2.57,6.84,-132.87,1,7,-2, 350.33, 4
lo: mol2, SDF, SMILES, flexibase
2.02,4.09,-12.84,2,7,0, 352.346, 4
66324036
 
#18

MicroCombiChem: MCC3386
ref: mol2, SDF, SMILES, flexibase
4.74,11.55,-51.62,1,6,-1, 439.491, 6
hi: mol2, SDF, SMILES, flexibase
5.19,11.31,-52.63,1,6,-1, 439.491, 6
66324035
 
#19

MicroCombiChem: MCC3383
ref: mol2, SDF, SMILES, flexibase
3.70,10.04,-13.35,1,6,0, 392.455, 7
66324034
 
#20

MicroCombiChem: MCC3382
ref: mol2, SDF, SMILES, flexibase
3.90,6.64,-12.06,1,5,0, 304.305, 2
66324033
 
#21

MicroCombiChem: MCC3381
ref: mol2, SDF, SMILES, flexibase
4.45,5.76,-10.91,1,6,0, 374.274, 4
66324032
 
#22

MicroCombiChem: MCC3378
ref: mol2, SDF, SMILES, flexibase
4.29,10.87,-51.39,1,6,-1, 425.464, 6
hi: mol2, SDF, SMILES, flexibase
4.74,10.62,-52.46,1,6,-1, 425.464, 6
66324031
 
#23

MicroCombiChem: MCC3377
ref: mol2, SDF, SMILES, flexibase
4.59,11.6,-12.44,1,5,0, 396.446, 5
mid: mol2, SDF, SMILES, flexibase
0.00,11.57,-15.55,1,5,0, 397.454, 4
66324030
 
#24

MicroCombiChem: MCC3371
ref: mol2, SDF, SMILES, flexibase
5.24,9.87,-48.01,1,6,-1, 445.882, 5
hi: mol2, SDF, SMILES, flexibase
5.69,11.09,-50.34,1,6,-1, 445.882, 5
66324029
 
#25

MicroCombiChem: MCC3267
PubChem: 10514817
ref: mol2, SDF, SMILES, flexibase
2.48,9.18,-6.27,0,2,0, 250.297, 0
66324028
 
#26

MicroCombiChem: MCC3229
ref: mol2, SDF, SMILES, flexibase
3.06,9.67,-118.35,0,8,-2, 401.378, 4
66324027
 
#27

MicroCombiChem: MCC3228
ref: mol2, SDF, SMILES, flexibase
7.07,18.75,-10.24,0,3,0, 448.541, 6
66324026
 
#28

MicroCombiChem: MCC3225
ref: mol2, SDF, SMILES, flexibase
9.01,18.43,-9.31,0,3,0, 506.524, 6
66324025
 
#29

MicroCombiChem: MCC3209
ref: mol2, SDF, SMILES, flexibase
6.14,17.52,-10.64,0,4,0, 482.583, 6
66324024
 
#30

MicroCombiChem: MCC3208
ref: mol2, SDF, SMILES, flexibase
3.27,15.69,-25.94,1,4,1, 469.564, 5
mid: mol2, SDF, SMILES, flexibase
6.66,17.94,-12.97,0,4,0, 468.556, 6
66324023
 
#31

MicroCombiChem: MCC3197
ref: mol2, SDF, SMILES, flexibase
2.16,10.67,-28.47,2,8,0, 436.855, 4
66324022
 
#32

MicroCombiChem: MCC3194
ref: mol2, SDF, SMILES, flexibase
2.60,6.78,-9.97,0,4,0, 270.284, 1
66324021
 
#33

MicroCombiChem: MCC3194
ref: mol2, SDF, SMILES, flexibase
2.60,6.78,-10.13,0,4,0, 270.284, 1
66324020
 
#34

MicroCombiChem: MCC3194
ref: mol2, SDF, SMILES, flexibase
2.60,6.68,-10.03,0,4,0, 270.284, 1
66324019
 
#35

MicroCombiChem: MCC3180
ref: mol2, SDF, SMILES, flexibase
-0.32,7.76,-30.95,1,8,0, 449.488, 6
hi: mol2, SDF, SMILES, flexibase
-0.32,9.37,-81.76,0,8,-1, 448.48, 6
66324018
 
#36

MicroCombiChem: MCC3177
ref: mol2, SDF, SMILES, flexibase
5.84,12.22,-15.11,0,3,0, 458.208, 4
66324017
 
#37

MicroCombiChem: MCC3170
ref: mol2, SDF, SMILES, flexibase
2.85,8.69,-16.94,1,5,0, 341.798, 3
66324016
 
#38

MicroCombiChem: MCC3169
ref: mol2, SDF, SMILES, flexibase
-2.56,5.01,-31.27,1,7,0, 309.281, 3
hi: mol2, SDF, SMILES, flexibase
-2.49,3.33,-80.72,0,7,-1, 308.273, 3
lo: mol2, SDF, SMILES, flexibase
-5.39,5.86,-16.14,1,7,0, 310.289, 3
66324015
 
#39

MicroCombiChem: MCC3167
ref: mol2, SDF, SMILES, flexibase
-3.71,8.43,-32.2,0,9,0, 339.311, 3
66324014
 
#40

MicroCombiChem: MCC3160
ref: mol2, SDF, SMILES, flexibase
-2.23,7.24,-27.75,0,9,0, 415.427, 4
66324013
 
#41

MicroCombiChem: MCC3157
ref: mol2, SDF, SMILES, flexibase
-1.62,7.3,-23.89,0,7,0, 332.356, 6
lo: mol2, SDF, SMILES, flexibase
-4.72,8.13,-12.5,0,7,0, 333.364, 6
66324012
 
#42

MicroCombiChem: MCC3151
ref: mol2, SDF, SMILES, flexibase
2.64,8.73,-16.56,1,5,0, 321.38, 3
66324011
 
#43

MicroCombiChem: MCC3150
ref: mol2, SDF, SMILES, flexibase
3.50,9.01,-14.02,1,5,0, 376.243, 3
66324010
 
#44

MicroCombiChem: MCC3149
ref: mol2, SDF, SMILES, flexibase
2.51,8.56,-20.44,0,5,0, 371.256, 6
66324009
 
#45

MicroCombiChem: MCC3146
ref: mol2, SDF, SMILES, flexibase
2.44,6.9,-21.58,1,7,0, 353.378, 6
66324008
 
#46

MicroCombiChem: MCC3141
ref: mol2, SDF, SMILES, flexibase
3.73,9.95,-16.05,1,5,0, 349.434, 4
66324007
 
#47

MicroCombiChem: MCC3139
ref: mol2, SDF, SMILES, flexibase
2.89,8.55,-14.58,1,5,0, 341.798, 3
66324006
 
#48

MicroCombiChem: MCC3135
ref: mol2, SDF, SMILES, flexibase
2.81,8.47,-21.79,1,6,0, 337.379, 5
66324005
 
#49

MicroCombiChem: MCC3134
ref: mol2, SDF, SMILES, flexibase
4.56,9.33,-17.53,1,5,0, 452.761, 6
66324004
 
#50

MicroCombiChem: MCC3132
ref: mol2, SDF, SMILES, flexibase
2.38,8.1,-14.93,1,5,0, 325.343, 3
66324003
 
#51

MicroCombiChem: MCC3130
ref: mol2, SDF, SMILES, flexibase
3.27,9.4,-14.17,1,5,0, 355.825, 4
66324002
 
#52

MicroCombiChem: MCC3129
ref: mol2, SDF, SMILES, flexibase
4.39,9.19,-15.01,1,6,0, 450.72, 5
66324001
 
#53

MicroCombiChem: MCC3126
ref: mol2, SDF, SMILES, flexibase
2.41,7.6,-21.84,1,6,0, 323.352, 5
66324000
 
#54

MicroCombiChem: MCC3125
ref: mol2, SDF, SMILES, flexibase
3.69,8.58,-23.36,1,6,0, 392.242, 5
hi: mol2, SDF, SMILES, flexibase
3.32,6.63,-48.83,0,6,-1, 391.234, 5
66323999
 
#55

MicroCombiChem: MCC3124
ref: mol2, SDF, SMILES, flexibase
3.92,9.51,-21.69,1,6,0, 365.433, 6
66323998
 
#56

MicroCombiChem: MCC3122
ref: mol2, SDF, SMILES, flexibase
2.62,8.95,-16.25,1,5,0, 321.38, 3
66323997
 
#57

MicroCombiChem: MCC3121
ref: mol2, SDF, SMILES, flexibase
1.25,3.13,-35.37,1,6,-1, 289.654, 2
66323996
 
#58

MicroCombiChem: MCC3116
ref: mol2, SDF, SMILES, flexibase
-2.85,7.24,-30.77,0,11,0, 459.436, 6
66323995
 
#59

MicroCombiChem: MCC3115
ref: mol2, SDF, SMILES, flexibase
3.99,7.17,-18.88,1,8,0, 496.745, 7
66323994
 
#60

MicroCombiChem: MCC3039
ref: mol2, SDF, SMILES, flexibase
1.19,4.33,-17.78,0,7,0, 336.369, 3
66323993
 
#61

MicroCombiChem: MCC3039
ref: mol2, SDF, SMILES, flexibase
1.19,4.32,-16,0,7,0, 336.369, 3
66323992
 
#62

MicroCombiChem: MCC3033
ref: mol2, SDF, SMILES, flexibase
3.13,8.78,-9.99,0,5,0, 288.347, 5
66323991
 
#63

MicroCombiChem: MCC3030
ref: mol2, SDF, SMILES, flexibase
3.39,9.73,-11.5,0,5,0, 308.337, 3
66323990
 
#64

MicroCombiChem: MCC3007
ref: mol2, SDF, SMILES, flexibase
-2.17,6.74,-23.07,0,7,0, 337.763, 3
lo: mol2, SDF, SMILES, flexibase
-4.49,7.58,-12.71,0,7,0, 338.771, 3
66323989
 
#65

MicroCombiChem: MCC3006
ref: mol2, SDF, SMILES, flexibase
-0.75,6.3,-18.95,1,6,0, 317.389, 4
lo: mol2, SDF, SMILES, flexibase
-4.16,7.03,-8.08,1,6,0, 318.397, 4
66323988
 
#66

MicroCombiChem: MCC3001
ref: mol2, SDF, SMILES, flexibase
7.10,17.84,-10.76,0,3,0, 457.36, 4
66323987
 
#67

MicroCombiChem: MCC2998
ref: mol2, SDF, SMILES, flexibase
7.63,18.34,-8.92,0,3,0, 471.387, 5
66323986
 
#68

MicroCombiChem: MCC2997
ref: mol2, SDF, SMILES, flexibase
-2.73,10.89,-34.6,1,6,1, 421.498, 4
hi: mol2, SDF, SMILES, flexibase
-2.19,10.55,-25.18,0,6,0, 420.49, 3
hi: mol2, SDF, SMILES, flexibase
-2.19,10.39,-25.87,0,6,0, 420.49, 3
hi: mol2, SDF, SMILES, flexibase
-2.19,10.39,-26.01,0,6,0, 420.49, 3
66323985
 
#69

MicroCombiChem: MCC2995
ref: mol2, SDF, SMILES, flexibase
5.76,16.93,-11,0,3,0, 406.46, 4
66323984
 
#70

MicroCombiChem: MCC2994
ref: mol2, SDF, SMILES, flexibase
6.21,17.52,-13.55,0,3,0, 402.497, 4
66323983
 
#71

MicroCombiChem: MCC2991
ref: mol2, SDF, SMILES, flexibase
6.28,17.38,-10.87,0,3,0, 422.915, 4
66323982
 
#72

MicroCombiChem: MCC2990
ref: mol2, SDF, SMILES, flexibase
6.24,17.13,-13.31,0,3,0, 402.497, 4
66323981
 
#73

MicroCombiChem: MCC2988
ref: mol2, SDF, SMILES, flexibase
6.73,16.72,-9,0,4,0, 490.456, 6
66323980
 
#74

MicroCombiChem: MCC2987
ref: mol2, SDF, SMILES, flexibase
6.85,17.94,-11.11,0,3,0, 474.457, 5
66323979
 
#75

MicroCombiChem: MCC2986
ref: mol2, SDF, SMILES, flexibase
-3.19,5.87,-48.09,1,8,1, 306.298, 5
mid: mol2, SDF, SMILES, flexibase
-3.19,4.33,-26.59,0,8,0, 305.29, 5
66323978
 
#76

MicroCombiChem: MCC2983
ref: mol2, SDF, SMILES, flexibase
-3.35,4.32,-43.29,1,6,1, 234.235, 2
mid: mol2, SDF, SMILES, flexibase
-3.35,2.78,-23.93,0,6,0, 233.227, 2
66323977
 
#77

MicroCombiChem: MCC2982
ref: mol2, SDF, SMILES, flexibase
7.77,18.36,-8.85,0,3,0, 491.805, 4
66323976
 
#78

MicroCombiChem: MCC2977
ref: mol2, SDF, SMILES, flexibase
6.47,17.38,-12.6,0,3,0, 422.915, 4
66323975
 
#79

MicroCombiChem: MCC2976
ref: mol2, SDF, SMILES, flexibase
6.57,16.65,-10.8,0,4,0, 472.466, 6
66323974
 
#80

MicroCombiChem: MCC2975
ref: mol2, SDF, SMILES, flexibase
5.60,16.86,-13.31,0,3,0, 388.47, 4
66323973
 
#81

MicroCombiChem: MCC2974
ref: mol2, SDF, SMILES, flexibase
6.05,17.14,-12.94,0,3,0, 402.497, 4
66323972
 
#82

MicroCombiChem: MCC2972
ref: mol2, SDF, SMILES, flexibase
-2.21,6.56,-41.52,1,6,1, 284.295, 2
mid: mol2, SDF, SMILES, flexibase
-2.21,5.02,-21.29,0,6,0, 283.287, 2
66323971
 
#83

MicroCombiChem: MCC2971
ref: mol2, SDF, SMILES, flexibase
9.02,18.36,-11.21,0,3,0, 488.534, 6
66323970
 
#84

MicroCombiChem: MCC2970
ref: mol2, SDF, SMILES, flexibase
6.68,17.87,-13.07,0,3,0, 456.467, 5
66323969
 
#85

MicroCombiChem: MCC2952
ref: mol2, SDF, SMILES, flexibase
0.91,6.81,-25.4,0,7,0, 353.378, 3
66323968
 
#86

MicroCombiChem: MCC2943
ref: mol2, SDF, SMILES, flexibase
3.79,9.78,-13.27,0,5,0, 328.755, 3
66323967
 
#87

MicroCombiChem: MCC2938
ref: mol2, SDF, SMILES, flexibase
4.40,11.63,-11.85,0,5,0, 356.381, 4
66323966
 
#88

MicroCombiChem: MCC2937
ref: mol2, SDF, SMILES, flexibase
2.07,6.53,-10.48,2,6,0, 275.308, 5
66323965
 
#89

MicroCombiChem: MCC2929
ref: mol2, SDF, SMILES, flexibase
4.10,9.75,-7.39,0,2,0, 260.292, 0

Similar to: 43214902,
34430365
 
#90

MicroCombiChem: MCC2928
PubChem: 10736266
ref: mol2, SDF, SMILES, flexibase
4.48,11.16,-9.32,0,3,0, 344.838, 4

Similar to: 26330092, 26330096,
34430364
 
#91

MicroCombiChem: MCC2928
PubChem: 10736266
ref: mol2, SDF, SMILES, flexibase
4.48,11.16,-9.27,0,3,0, 344.838, 4

Similar to: 26330092, 26330096,
66323964
 
#92

MicroCombiChem: MCC2927
ref: mol2, SDF, SMILES, flexibase
4.10,9.54,-8.51,0,2,0, 260.292, 0

Similar to: 43214902,
66323963
 
#93

MicroCombiChem: MCC2924
ref: mol2, SDF, SMILES, flexibase
3.66,9.55,-7.65,0,2,0, 262.308, 0
66323962
 
#94

MicroCombiChem: MCC2919
ref: mol2, SDF, SMILES, flexibase
4.10,9.97,-10.1,0,4,0, 310.349, 2
66323961
 
#95

MicroCombiChem: MCC2919
ref: mol2, SDF, SMILES, flexibase
4.10,9.97,-10.07,0,4,0, 310.349, 2
66323960
 
#96

MicroCombiChem: MCC2915
ref: mol2, SDF, SMILES, flexibase
2.51,8.46,-7.84,0,3,0, 280.323, 1
66323959
 
#97

MicroCombiChem: MCC2912
ref: mol2, SDF, SMILES, flexibase
1.96,8.75,-7.69,0,2,0, 236.27, 0
66323958
 
#98

MicroCombiChem: MCC2911
ref: mol2, SDF, SMILES, flexibase
2.21,8.86,-7.58,0,2,0, 268.337, 0
32299302
 
#99

MicroCombiChem: MCC2905
PubChem: 640304
ref: mol2, SDF, SMILES, flexibase
3.35,8.78,-11.4,0,3,0, 282.339, 2
38978828
 
#100

MicroCombiChem: MCC2904
PubChem: 10515876
ref: mol2, SDF, SMILES, flexibase
3.59,8.21,-10.65,0,3,0, 266.296, 0

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 = 313 ) limit 0,100

Smiles were