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

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78931636
 
#1

eMolecules: 48545963
AnalytiCon Discovery NP BB: FRG-00219
KeyOrganics: GS-0256
ref: mol2, SDF, SMILES, flexibase
-0.39,-4.12,-46.19,6,6,1, 233.288, 4
hi: mol2, SDF, SMILES, flexibase
-0.39,-4.55,-16.27,5,6,0, 232.28, 4
78931630
 
#2

eMolecules: 48545961
AnalytiCon Discovery NP BB: FRG-00218
KeyOrganics: GS-0255
Individual Suppliers: ZINC78931630
ref: mol2, SDF, SMILES, flexibase
-0.97,-4.21,-47.97,5,7,1, 261.298, 3
hi: mol2, SDF, SMILES, flexibase
-0.97,-4.6,-16.74,4,7,0, 260.29, 3
78931617
 
#3

eMolecules: 48545955
AnalytiCon Discovery NP BB: FRG-00213
KeyOrganics: GS-0252
ref: mol2, SDF, SMILES, flexibase
1.44,6.7,-57.2,2,6,0, 301.346, 5
78931609
 
#4

eMolecules: 48545943
AnalytiCon Discovery NP BB: FRG-00207
KeyOrganics: GS-0248
ref: mol2, SDF, SMILES, flexibase
-0.11,-0.7,-38.67,2,6,1, 215.229, 5
hi: mol2, SDF, SMILES, flexibase
-0.11,-3.37,-9.27,1,6,0, 214.221, 5
78931608
 
#5

eMolecules: 48545941
AnalytiCon Discovery NP BB: FRG-00206
KeyOrganics: GS-0247
ref: mol2, SDF, SMILES, flexibase
0.14,-1.2,-48.96,5,4,1, 224.28, 2
hi: mol2, SDF, SMILES, flexibase
0.14,-1.48,-6.05,4,4,0, 223.272, 2
78931597
 
#6

eMolecules: 48545941
AnalytiCon Discovery NP BB: FRG-00206
KeyOrganics: GS-0247
ref: mol2, SDF, SMILES, flexibase
0.14,-1.29,-40.43,5,4,1, 224.28, 2
hi: mol2, SDF, SMILES, flexibase
0.14,-1.35,-6.3,4,4,0, 223.272, 2
78931591
 
#7

eMolecules: 48545939
AnalytiCon Discovery NP BB: FRG-00205
KeyOrganics: GS-0246
ref: mol2, SDF, SMILES, flexibase
-1.62,-2.33,-50.34,5,4,1, 195.242, 1
hi: mol2, SDF, SMILES, flexibase
-1.62,-2.62,-6.89,4,4,0, 194.234, 1
lo: mol2, SDF, SMILES, flexibase
-1.62,-1.86,-100.36,6,4,2, 196.25, 1
78931580
 
#8

eMolecules: 48545939
AnalytiCon Discovery NP BB: FRG-00205
KeyOrganics: GS-0246
ref: mol2, SDF, SMILES, flexibase
-1.62,-2.36,-41.55,5,4,1, 195.242, 1
hi: mol2, SDF, SMILES, flexibase
-1.62,-2.54,-6.43,4,4,0, 194.234, 1
lo: mol2, SDF, SMILES, flexibase
-1.62,-1.9,-103.25,6,4,2, 196.25, 1
78931572
 
#9

eMolecules: 48545937
AnalytiCon Discovery NP BB: FRG-00204
KeyOrganics: GS-0245
ref: mol2, SDF, SMILES, flexibase
-0.94,-4.3,-55.05,5,6,1, 273.334, 4
mid: mol2, SDF, SMILES, flexibase
-0.94,-4.6,-11.03,4,6,0, 272.326, 4
78931563
 
#10

eMolecules: 48545935
AnalytiCon Discovery NP BB: FRG-00203
KeyOrganics: GS-0244
ref: mol2, SDF, SMILES, flexibase
-0.65,-2.14,-51.81,5,5,1, 255.269, 3
mid: mol2, SDF, SMILES, flexibase
-0.65,-2.45,-8.33,4,5,0, 254.261, 3
78931557
 
#11

eMolecules: 48545933
AnalytiCon Discovery NP BB: FRG-00202
KeyOrganics: GS-0243
ref: mol2, SDF, SMILES, flexibase
-0.43,-3.69,-13.08,3,5,0, 243.284, 3
78931551
 
#12

eMolecules: 48545931
AnalytiCon Discovery NP BB: FRG-00201
KeyOrganics: GS-0242
ref: mol2, SDF, SMILES, flexibase
-0.92,-3.24,-51.19,5,5,1, 243.308, 3
mid: mol2, SDF, SMILES, flexibase
-0.92,-3.55,-8.71,4,5,0, 242.3, 3
78931541
 
#13

eMolecules: 48545929
AnalytiCon Discovery NP BB: FRG-00200
KeyOrganics: GS-0241
ref: mol2, SDF, SMILES, flexibase
-2.11,-3.97,-52.95,5,6,1, 238.267, 3
mid: mol2, SDF, SMILES, flexibase
-2.11,-4.27,-9.42,4,6,0, 237.259, 3
78931531
 
#14

eMolecules: 48545927
AnalytiCon Discovery NP BB: FRG-00199
KeyOrganics: GS-0240
ref: mol2, SDF, SMILES, flexibase
-0.56,-2.64,-48.44,5,5,1, 231.316, 4
mid: mol2, SDF, SMILES, flexibase
-0.56,-2.94,-6.77,4,5,0, 230.308, 4
78931528
 
#15

eMolecules: 48545925
AnalytiCon Discovery NP BB: FRG-00198
KeyOrganics: GS-0239
ref: mol2, SDF, SMILES, flexibase
-1.66,-3.74,-49.89,5,5,1, 201.246, 3
mid: mol2, SDF, SMILES, flexibase
-1.66,-4.05,-8.14,4,5,0, 200.238, 3
78931518
 
#16

eMolecules: 48545923
AnalytiCon Discovery NP BB: FRG-00197
KeyOrganics: GS-0238
ref: mol2, SDF, SMILES, flexibase
-0.49,-3.63,-54.96,5,6,1, 287.361, 4
mid: mol2, SDF, SMILES, flexibase
-0.49,-3.92,-10.86,4,6,0, 286.353, 4
78931509
 
#17

eMolecules: 48545921
AnalytiCon Discovery NP BB: FRG-00195
KeyOrganics: GS-0236
ref: mol2, SDF, SMILES, flexibase
-1.53,-5.01,-50.57,6,6,1, 218.277, 3
mid: mol2, SDF, SMILES, flexibase
-1.53,-5.31,-9.07,5,6,0, 217.269, 3
78931502
 
#18

eMolecules: 44822249
AnalytiCon Discovery NP BB: FRG-00194
KeyOrganics: GS-0235
ref: mol2, SDF, SMILES, flexibase
-2.49,-5.32,-50.25,5,5,1, 175.208, 2
mid: mol2, SDF, SMILES, flexibase
-2.49,-5.64,-8.6,4,5,0, 174.2, 2
78931494
 
#19

eMolecules: 48545919
AnalytiCon Discovery NP BB: FRG-00193
KeyOrganics: GS-0234
ref: mol2, SDF, SMILES, flexibase
-2.05,-5.6,-16.08,3,6,0, 205.21, 4
78931486
 
#20

eMolecules: 48545917
AnalytiCon Discovery NP BB: FRG-00192
KeyOrganics: GS-0233
ref: mol2, SDF, SMILES, flexibase
-1.62,-4.42,-14.34,3,6,0, 238.243, 3
78931474
 
#21

eMolecules: 48545915
AnalytiCon Discovery NP BB: FRG-00191
KeyOrganics: GS-0232
Individual Suppliers: ZINC78931474
ref: mol2, SDF, SMILES, flexibase
-0.19,-2.6,-12.22,3,5,0, 255.245, 3
78931466
 
#22

eMolecules: 48545913
AnalytiCon Discovery NP BB: FRG-00190
KeyOrganics: GS-0231
ref: mol2, SDF, SMILES, flexibase
-0.29,-4.83,-12.97,3,6,0, 291.3, 4
78931453
 
#23

eMolecules: 48545911
AnalytiCon Discovery NP BB: FRG-00189
KeyOrganics: GS-0230
ref: mol2, SDF, SMILES, flexibase
0.00,-4.22,-13.25,3,6,0, 287.337, 4
78931445
 
#24

eMolecules: 48545909
AnalytiCon Discovery NP BB: FRG-00188
KeyOrganics: GS-0229
ref: mol2, SDF, SMILES, flexibase
-0.11,5.82,-64.7,1,5,-1, 295.746, 4
mid: mol2, SDF, SMILES, flexibase
-0.11,7.14,-47.55,2,5,0, 296.754, 4
78931428
 
#25

eMolecules: 48545905
AnalytiCon Discovery NP BB: FRG-00186
KeyOrganics: GS-0227
ref: mol2, SDF, SMILES, flexibase
1.00,-1.49,-11.09,2,7,0, 270.285, 6
78931423
 
#26

eMolecules: 48545903
AnalytiCon Discovery NP BB: FRG-00185
KeyOrganics: GS-0226
ref: mol2, SDF, SMILES, flexibase
0.68,-0.43,-12.23,2,7,0, 290.275, 6
78931414
 
#27

eMolecules: 48545901
AnalytiCon Discovery NP BB: FRG-00184
KeyOrganics: GS-0225
ref: mol2, SDF, SMILES, flexibase
0.02,-2.08,-45.72,3,7,1, 271.293, 6
hi: mol2, SDF, SMILES, flexibase
0.02,-3.09,-9.03,2,7,0, 270.285, 6
78931403
 
#28

eMolecules: 48545899
AnalytiCon Discovery NP BB: FRG-00183
KeyOrganics: GS-0224
ref: mol2, SDF, SMILES, flexibase
1.04,0.99,-47.99,3,6,1, 277.3, 7
mid: mol2, SDF, SMILES, flexibase
1.04,-0.33,-9.72,2,6,0, 276.292, 7
78931397
 
#29

eMolecules: 48545897
AnalytiCon Discovery NP BB: FRG-00182
KeyOrganics: GS-0223
PubChem: 65547919
Enamine BB Make on Demand: BBV-40610239...6 total

ref: mol2, SDF, SMILES, flexibase
0.22,1.19,-9.07,2,5,0, 230.271, 2
mid: mol2, SDF, SMILES, flexibase
0.22,1.39,-34.26,3,5,1, 231.279, 2
mid: mol2, SDF, SMILES, flexibase
0.22,1.18,-7.93,2,5,0, 230.271, 2
mid: mol2, SDF, SMILES, flexibase
0.22,2.28,-41.97,3,5,1, 231.279, 2
mid: mol2, SDF, SMILES, flexibase
0.22,2.28,-40.66,3,5,1, 231.279, 2
78931392
 
#30

eMolecules: 48545895
AnalytiCon Discovery NP BB: FRG-00181
KeyOrganics: GS-0222
ref: mol2, SDF, SMILES, flexibase
-2.57,-5.86,-108.74,7,5,2, 178.232, 3
mid: mol2, SDF, SMILES, flexibase
-2.57,-6.25,-39.06,6,5,1, 177.224, 3
mid: mol2, SDF, SMILES, flexibase
-2.57,-7.28,-44.02,6,5,1, 177.224, 3
hi: mol2, SDF, SMILES, flexibase
-2.57,-7.68,-7.22,5,5,0, 176.216, 3
78931388
 
#31

eMolecules: 48545893
AnalytiCon Discovery NP BB: FRG-00180
ref: mol2, SDF, SMILES, flexibase
3.70,6.56,-10.38,1,4,0, 285.324, 3
hi: mol2, SDF, SMILES, flexibase
3.70,7.56,-47.56,0,4,-1, 284.316, 3
78931378
 
#32

eMolecules: 48545889
AnalytiCon Discovery NP BB: FRG-00176
KeyOrganics: GS-0221
ref: mol2, SDF, SMILES, flexibase
-0.58,7.55,-54.19,2,5,0, 276.336, 5
hi: mol2, SDF, SMILES, flexibase
-0.58,6.15,-66.91,1,5,-1, 275.328, 5
78931370
 
#33

eMolecules: 48545887
AnalytiCon Discovery NP BB: FRG-00175
KeyOrganics: GS-0220
ref: mol2, SDF, SMILES, flexibase
-0.10,6.78,-48.77,2,5,0, 268.357, 4
hi: mol2, SDF, SMILES, flexibase
-0.10,5.4,-65.35,1,5,-1, 267.349, 4
78931367
 
#34

eMolecules: 48545885
AnalytiCon Discovery NP BB: FRG-00174
KeyOrganics: GS-0219
ref: mol2, SDF, SMILES, flexibase
-0.67,5.48,-63.72,1,5,-1, 279.291, 4
lo: mol2, SDF, SMILES, flexibase
-0.67,6.69,-41.18,2,5,0, 280.299, 4
78931359
 
#35

eMolecules: 48545875
AnalytiCon Discovery NP BB: FRG-00167
KeyOrganics: GS-0217
ref: mol2, SDF, SMILES, flexibase
0.53,0.18,-45.88,5,3,1, 208.281, 1
hi: mol2, SDF, SMILES, flexibase
0.53,-0.11,-4.62,4,3,0, 207.273, 1
78931351
 
#36

eMolecules: 48545875
AnalytiCon Discovery NP BB: FRG-00167
KeyOrganics: GS-0217
ref: mol2, SDF, SMILES, flexibase
0.53,0.09,-37.61,5,3,1, 208.281, 1
hi: mol2, SDF, SMILES, flexibase
0.53,0.03,-4.93,4,3,0, 207.273, 1
78931344
 
#37

eMolecules: 48545873
AnalytiCon Discovery NP BB: FRG-00166
KeyOrganics: GS-0216
ref: mol2, SDF, SMILES, flexibase
0.68,-0.1,-48.16,5,3,1, 200.302, 1
hi: mol2, SDF, SMILES, flexibase
0.68,-0.39,-4.15,4,3,0, 199.294, 1
78931338
 
#38

eMolecules: 48545873
AnalytiCon Discovery NP BB: FRG-00166
KeyOrganics: GS-0216
ref: mol2, SDF, SMILES, flexibase
0.68,-0.15,-42.81,5,3,1, 200.302, 1
hi: mol2, SDF, SMILES, flexibase
0.68,-0.11,-4.27,4,3,0, 199.294, 1
78931332
 
#39

eMolecules: 48545871
AnalytiCon Discovery NP BB: FRG-00165
KeyOrganics: GS-0215
ref: mol2, SDF, SMILES, flexibase
-1.20,-2.25,-50.42,5,4,1, 195.242, 1
hi: mol2, SDF, SMILES, flexibase
-1.20,-2.54,-6.08,4,4,0, 194.234, 1
lo: mol2, SDF, SMILES, flexibase
-1.20,-1.79,-100.51,6,4,2, 196.25, 1
78931326
 
#40

eMolecules: 48545871
AnalytiCon Discovery NP BB: FRG-00165
KeyOrganics: GS-0215
ref: mol2, SDF, SMILES, flexibase
-1.20,-2.35,-41.57,5,4,1, 195.242, 1
hi: mol2, SDF, SMILES, flexibase
-1.20,-2.4,-6.49,4,4,0, 194.234, 1
lo: mol2, SDF, SMILES, flexibase
-1.20,-1.89,-103.58,6,4,2, 196.25, 1
78931317
 
#41

eMolecules: 48545869
AnalytiCon Discovery NP BB: FRG-00164
KeyOrganics: GS-0214
ref: mol2, SDF, SMILES, flexibase
0.51,0.17,-45.93,5,3,1, 208.281, 1
hi: mol2, SDF, SMILES, flexibase
0.51,-0.11,-4.55,4,3,0, 207.273, 1
78931312
 
#42

eMolecules: 48545869
AnalytiCon Discovery NP BB: FRG-00164
KeyOrganics: GS-0214
ref: mol2, SDF, SMILES, flexibase
0.51,0.09,-37.59,5,3,1, 208.281, 1
hi: mol2, SDF, SMILES, flexibase
0.51,0.02,-4.98,4,3,0, 207.273, 1
78931302
 
#43

eMolecules: 48545867
AnalytiCon Discovery NP BB: FRG-00163
KeyOrganics: GS-0213
ref: mol2, SDF, SMILES, flexibase
-1.33,-0.81,-102.1,6,6,2, 281.356, 2
mid: mol2, SDF, SMILES, flexibase
-1.33,-1.09,-31.24,5,6,1, 280.348, 2
hi: mol2, SDF, SMILES, flexibase
-1.33,-1.41,-8.15,4,6,0, 279.34, 2
hi: mol2, SDF, SMILES, flexibase
-1.33,-1.13,-51.37,5,6,1, 280.348, 2
78931296
 
#44

eMolecules: 48545867
AnalytiCon Discovery NP BB: FRG-00163
KeyOrganics: GS-0213
ref: mol2, SDF, SMILES, flexibase
-1.33,-0.83,-104.79,6,6,2, 281.356, 2
mid: mol2, SDF, SMILES, flexibase
-1.33,-1,-32.37,5,6,1, 280.348, 2
hi: mol2, SDF, SMILES, flexibase
-1.33,-1.33,-7.75,4,6,0, 279.34, 2
hi: mol2, SDF, SMILES, flexibase
-1.33,-1.16,-43.07,5,6,1, 280.348, 2
43217097
 
#45

eMolecules: 2814628
AnalytiCon Discovery NP BB: FRG-00223
KeyOrganics: GS-0257
ChemDB: 3976188
Individual Suppliers: ZINC43217097...6 total

ref: mol2, SDF, SMILES, flexibase
-1.85,-3.31,-46.96,5,6,1, 262.289, 5
hi: mol2, SDF, SMILES, flexibase
-1.85,-3.7,-8.18,4,6,0, 261.281, 5
15675310
 
#46

eMolecules: 48545959
AnalytiCon Discovery NP BB: FRG-00217
KeyOrganics: GS-0254
PubChem: 26744688
ref: mol2, SDF, SMILES, flexibase
-0.69,-4.07,-46.25,6,6,1, 231.272, 4
15675315
 
#47

eMolecules: 48545957
AnalytiCon Discovery NP BB: FRG-00216
KeyOrganics: GS-0253
AnalytiCon Discovery ND: NAT19-354044
PubChem: 26744692...5 total

ref: mol2, SDF, SMILES, flexibase
-0.90,-4.44,-46.53,6,6,1, 229.256, 4
67897037
 
#48

AnalytiCon Discovery NP BB: FRG-00211
PubChem: 56774960
ref: mol2, SDF, SMILES, flexibase
0.00,2.43,-42.92,2,4,1, 197.258, 2
mid: mol2, SDF, SMILES, flexibase
0.00,0.08,-7.53,1,4,0, 196.25, 2
8300033
 
#49

eMolecules: 48545945
AnalytiCon Discovery NP BB: FRG-00208
KeyOrganics: GS-0249
PubChem: 11943090
ref: mol2, SDF, SMILES, flexibase
3.32,-2.61,-42,3,4,1, 292.447, 4

Similar to: 43526295,
77264095
 
#50

eMolecules: 43637834
AnalytiCon Discovery NP BB: FRG-00196
KeyOrganics: GS-0237
AnalytiCon Discovery ND: NAT19-551252
Ambinter: Amb19885569...5 total

ref: mol2, SDF, SMILES, flexibase
-2.55,-5.15,-53.04,5,6,1, 205.234, 4
mid: mol2, SDF, SMILES, flexibase
-2.55,-5.45,-11.12,4,6,0, 204.226, 4
77262800
 
#51

eMolecules: 43637258
AnalytiCon Discovery NP BB: FRG-00168
KeyOrganics: GS-0218
AnalytiCon Discovery ND: NAT12-540482
Ambinter: Amb19885276...5 total

ref: mol2, SDF, SMILES, flexibase
1.28,2.77,-42.27,4,5,1, 289.355, 4
hi: mol2, SDF, SMILES, flexibase
1.28,2.39,-11.83,3,5,0, 288.347, 4
12603962
 
#52

eMolecules: 48545849
AnalytiCon Discovery NP BB: FRG-00154
KeyOrganics: GS-0208
AnalytiCon Discovery ND: NAT19-353882
PubChem: 25390474...5 total

ref: mol2, SDF, SMILES, flexibase
0.64,-2.41,-49.97,6,6,1, 267.305, 4
15675211
 
#53

eMolecules: 48545847
AnalytiCon Discovery NP BB: FRG-00153
KeyOrganics: GS-0207
AnalytiCon Discovery ND: NAT19-353693
PubChem: 26744658...5 total

ref: mol2, SDF, SMILES, flexibase
0.50,-1.86,-47.81,6,6,1, 299.322, 5
8624295
 
#54

eMolecules: 48545845
AnalytiCon Discovery NP BB: FRG-00152
KeyOrganics: GS-0206
AnalytiCon Discovery ND: NAT19-353666
PubChem: 40777844...5 total

ref: mol2, SDF, SMILES, flexibase
0.20,-7.76,-46.59,5,6,1, 293.343, 3
67897032
 
#55

eMolecules: 48545949
AnalytiCon Discovery NP BB: FRG-00210
KeyOrganics: GS-0250
PubChem: 56774957
ref: mol2, SDF, SMILES, flexibase
-0.25,0.34,-15.04,2,6,0, 289.335, 3
mid: mol2, SDF, SMILES, flexibase
-0.25,2.67,-51.44,3,6,1, 290.343, 3
12603419
 
#56

eMolecules: 48545695
AnalytiCon Discovery NP BB: FRG-00051
KeyOrganics: GS-0138
PubChem: 25390101
ref: mol2, SDF, SMILES, flexibase
0.19,4.21,-10.68,1,4,0, 231.299, 3
12603417
 
#57

eMolecules: 48545653
AnalytiCon Discovery NP BB: FRG-00019
KeyOrganics: GS-0117
Individual Suppliers: ZINC12603417
PubChem: 25390100...5 total

ref: mol2, SDF, SMILES, flexibase
2.01,6.19,-9.38,1,3,0, 254.333, 2
8624065
 
#58

eMolecules: 48545651
AnalytiCon Discovery NP BB: FRG-00018
KeyOrganics: GS-0116
PubChem: 40777688
ref: mol2, SDF, SMILES, flexibase
2.07,-0.44,-9.84,1,4,0, 284.359, 3
49587768
 
#59

eMolecules: 48545693
AnalytiCon Discovery NP BB: FRG-00050
KeyOrganics: GS-0137
PubChem: 51136245, 52324559
ref: mol2, SDF, SMILES, flexibase
0.81,7.56,-63.3,2,6,0, 291.351, 7
49587767
 
#60

eMolecules: 48545689
AnalytiCon Discovery NP BB: FRG-00048
KeyOrganics: GS-0135
Individual Suppliers: ZINC49587767
PubChem: 52324558...6 total

ref: mol2, SDF, SMILES, flexibase
0.24,2.14,-57.63,3,6,0, 254.286, 5
49587765
 
#61

eMolecules: 48545687
AnalytiCon Discovery NP BB: FRG-00047
KeyOrganics: GS-0134
PubChem: 51136243, 52324557
ref: mol2, SDF, SMILES, flexibase
1.25,7.06,-54.36,2,5,0, 264.325, 5
49587762
 
#62

eMolecules: 48545683
AnalytiCon Discovery NP BB: FRG-00035
KeyOrganics: GS-0132
PubChem: 12960769, 52324556
SureChEMBL: SCHEMBL926860...6 total

ref: mol2, SDF, SMILES, flexibase
-1.80,-3.96,-47.5,4,4,1, 146.166, 0
hi: mol2, SDF, SMILES, flexibase
-1.80,-4.24,-5.79,3,4,0, 145.158, 0

Similar to: 39349319,
49587760
 
#63

eMolecules: 48545681
AnalytiCon Discovery NP BB: FRG-00034
KeyOrganics: GS-0131
PubChem: 51136236, 52324555
ref: mol2, SDF, SMILES, flexibase
0.44,1.65,-50.68,3,5,1, 266.317, 4
hi: mol2, SDF, SMILES, flexibase
0.44,1.36,-8.03,2,5,0, 265.309, 4
49587759
 
#64

eMolecules: 48545679
AnalytiCon Discovery NP BB: FRG-00033
KeyOrganics: GS-0130
Individual Suppliers: ZINC49587759
PubChem: 52324554...6 total

ref: mol2, SDF, SMILES, flexibase
0.55,2.41,-50.55,3,4,1, 254.281, 3
hi: mol2, SDF, SMILES, flexibase
0.55,2.13,-7.15,2,4,0, 253.273, 3
49587757
 
#65

eMolecules: 48545677
AnalytiCon Discovery NP BB: FRG-00032
KeyOrganics: GS-0129
PubChem: 51136234, 52324553
ref: mol2, SDF, SMILES, flexibase
0.30,0.55,-52.41,4,6,1, 283.279, 3
hi: mol2, SDF, SMILES, flexibase
0.30,0.26,-6.6,3,6,0, 282.271, 3
49587756
 
#66

eMolecules: 48545675
AnalytiCon Discovery NP BB: FRG-00031
KeyOrganics: GS-0128
PubChem: 51136233, 52324552
ref: mol2, SDF, SMILES, flexibase
0.19,-0.22,-55.25,4,7,1, 295.315, 4
hi: mol2, SDF, SMILES, flexibase
0.19,-0.51,-10.41,3,7,0, 294.307, 4
49587754
 
#67

eMolecules: 48545671
AnalytiCon Discovery NP BB: FRG-00029
KeyOrganics: GS-0126
PubChem: 51136232, 52324551
ref: mol2, SDF, SMILES, flexibase
0.94,-1.47,-51.79,4,6,1, 231.272, 3
hi: mol2, SDF, SMILES, flexibase
0.94,-1.76,-6.98,3,6,0, 230.264, 3
4236085
 
#68

eMolecules: 48545667
AnalytiCon Discovery NP BB: FRG-00027
KeyOrganics: GS-0124
PubChem: 51136231, 51401476
ref: mol2, SDF, SMILES, flexibase
-1.19,-1.67,-47.45,3,4,1, 160.193, 1
hi: mol2, SDF, SMILES, flexibase
-1.19,-1.95,-4.89,2,4,0, 159.185, 1
49587750
 
#69

eMolecules: 48545665
AnalytiCon Discovery NP BB: FRG-00026
KeyOrganics: GS-0123
Individual Suppliers: ZINC49587750
PubChem: 51136230...5 total

ref: mol2, SDF, SMILES, flexibase
1.66,4.09,-9.03,1,3,0, 260.259, 3
49587748
 
#70

eMolecules: 48545663
AnalytiCon Discovery NP BB: FRG-00025
KeyOrganics: GS-0122
PubChem: 51136229
ref: mol2, SDF, SMILES, flexibase
1.92,4.62,-7.87,1,3,0, 234.343, 2
lo: mol2, SDF, SMILES, flexibase
1.92,4.72,-24.26,2,3,1, 235.351, 2
49587745
 
#71

eMolecules: 48545661
AnalytiCon Discovery NP BB: FRG-00024
KeyOrganics: GS-0121
PubChem: 51136228
ref: mol2, SDF, SMILES, flexibase
0.67,1.63,-6.98,2,3,0, 178.235, 1
49587743
 
#72

eMolecules: 48545659
AnalytiCon Discovery NP BB: FRG-00023
KeyOrganics: GS-0120
PubChem: 51136227
ref: mol2, SDF, SMILES, flexibase
0.73,2.82,-8.24,1,3,0, 192.262, 1
lo: mol2, SDF, SMILES, flexibase
0.73,2.95,-26.98,2,3,1, 193.27, 1
49587741
 
#73

eMolecules: 48545657
AnalytiCon Discovery NP BB: FRG-00022
KeyOrganics: GS-0119
PubChem: 51136226
ref: mol2, SDF, SMILES, flexibase
0.10,0.33,-8.48,2,4,0, 222.288, 3
49587739
 
#74

eMolecules: 48545655
AnalytiCon Discovery NP BB: FRG-00020
KeyOrganics: GS-0118
PubChem: 51136225
ref: mol2, SDF, SMILES, flexibase
1.53,5.96,-10.03,1,4,0, 255.321, 2
49587737
 
#75

eMolecules: 48545647
AnalytiCon Discovery NP BB: FRG-00016
KeyOrganics: GS-0114
PubChem: 51136224, 52324550
Enamine BB Make on Demand: BBV-42142631...6 total

ref: mol2, SDF, SMILES, flexibase
0.03,1.91,-39.88,3,6,1, 232.267, 2
ref: mol2, SDF, SMILES, flexibase
0.03,1.91,-39.92,3,6,1, 232.267, 2
mid: mol2, SDF, SMILES, flexibase
0.03,1.45,-11.81,2,6,0, 231.259, 2
hi: mol2, SDF, SMILES, flexibase
0.03,1.44,-9.95,2,6,0, 231.259, 2
lo: mol2, SDF, SMILES, flexibase
0.03,2.74,-49.14,3,6,1, 232.267, 2
lo: mol2, SDF, SMILES, flexibase
0.03,2.75,-43.62,3,6,1, 232.267, 2
15675999
 
#76

eMolecules: 48545643
AnalytiCon Discovery NP BB: FRG-00014
KeyOrganics: GS-0112
PubChem: 26745142
Enamine BB Make on Demand: BBV-42142626...5 total

ref: mol2, SDF, SMILES, flexibase
0.72,1.45,-39.57,3,6,1, 234.283, 2
ref: mol2, SDF, SMILES, flexibase
0.72,1.45,-39.47,3,6,1, 234.283, 2
mid: mol2, SDF, SMILES, flexibase
0.72,2.42,-44.58,3,6,1, 234.283, 2
mid: mol2, SDF, SMILES, flexibase
0.72,2.87,-110.79,4,6,2, 235.291, 2
mid: mol2, SDF, SMILES, flexibase
0.72,0.99,-11.3,2,6,0, 233.275, 2
hi: mol2, SDF, SMILES, flexibase
0.72,0.98,-9.61,2,6,0, 233.275, 2
lo: mol2, SDF, SMILES, flexibase
0.72,2.28,-48.84,3,6,1, 234.283, 2
49587734
 
#77

eMolecules: 48545637
AnalytiCon Discovery NP BB: FRG-00011
KeyOrganics: GS-0109
AnalytiCon Discovery ND: NAT22-346651
Enamine BB Make on Demand: BBV-42535214...5 total

ref: mol2, SDF, SMILES, flexibase
1.86,3.5,-40.64,3,6,1, 286.29, 2
ref: mol2, SDF, SMILES, flexibase
1.86,3.5,-40.71,3,6,1, 286.29, 2
mid: mol2, SDF, SMILES, flexibase
1.86,3.03,-11.24,2,6,0, 285.282, 2
hi: mol2, SDF, SMILES, flexibase
1.86,3.03,-9.7,2,6,0, 285.282, 2
lo: mol2, SDF, SMILES, flexibase
1.86,4.34,-46.29,3,6,1, 286.29, 2
lo: mol2, SDF, SMILES, flexibase
1.86,4.33,-51.6,3,6,1, 286.29, 2
49587732
 
#78

eMolecules: 48545627
AnalytiCon Discovery NP BB: FRG-00006
KeyOrganics: GS-0104
Fluorochem (Depleted): 096030
PubChem: 51136222...6 total

ref: mol2, SDF, SMILES, flexibase
-0.75,-2.53,-42.8,3,5,1, 170.192, 1
hi: mol2, SDF, SMILES, flexibase
-0.75,-3.87,-7.86,2,5,0, 169.184, 1
49587729
 
#79

eMolecules: 48545623
AnalytiCon Discovery NP BB: FRG-00004
KeyOrganics: GS-0102
PubChem: 51136221, 52324547
ref: mol2, SDF, SMILES, flexibase
1.95,1.06,-44.42,3,5,1, 266.708, 2
hi: mol2, SDF, SMILES, flexibase
1.95,-0.28,-7.12,2,5,0, 265.7, 2

Similar to: 21812774,
49587728
 
#80

eMolecules: 48545621
AnalytiCon Discovery NP BB: FRG-00003
KeyOrganics: GS-0101
PubChem: 51136220, 52324546
ref: mol2, SDF, SMILES, flexibase
1.72,1.21,-43.84,3,5,1, 246.29, 2
hi: mol2, SDF, SMILES, flexibase
1.72,-0.13,-8.71,2,5,0, 245.282, 2

Similar to: 15674134,
49587725
 
#81

eMolecules: 48545619
AnalytiCon Discovery NP BB: FRG-00001
KeyOrganics: GS-0100
Individual Suppliers: ZINC49587725
PubChem: 52324545...6 total

ref: mol2, SDF, SMILES, flexibase
1.44,0.61,-44.79,3,5,1, 250.253, 2
hi: mol2, SDF, SMILES, flexibase
1.44,-0.74,-7.35,2,5,0, 249.245, 2

Similar to: 36888222, 36888223, 36888225, 36888282, 36888283, ... 6 in total.
15673446
 
#82

eMolecules: 48545691
AnalytiCon Discovery NP BB: FRG-00049
KeyOrganics: GS-0136
PubChem: 26743057
ref: mol2, SDF, SMILES, flexibase
0.86,4.02,-59.45,2,6,0, 268.313, 6
15673464
 
#83

eMolecules: 48545685
AnalytiCon Discovery NP BB: FRG-00046
KeyOrganics: GS-0133
PubChem: 26743073
ref: mol2, SDF, SMILES, flexibase
2.58,8.14,-58.64,2,5,0, 300.358, 5
4236086
 
#84

eMolecules: 48545673
AnalytiCon Discovery NP BB: FRG-00030
KeyOrganics: GS-0127
Individual Suppliers: ZINC04236086
PubChem: 11884320...5 total

ref: mol2, SDF, SMILES, flexibase
0.16,-5.63,-53.11,4,6,1, 265.289, 3
15709156
 
#85

eMolecules: 48545669
AnalytiCon Discovery NP BB: FRG-00028
KeyOrganics: GS-0125
PubChem: 45361682, 51549276
ref: mol2, SDF, SMILES, flexibase
0.41,2.56,-50.5,3,4,1, 236.291, 3

Similar to: 34560209, 34560210,
15675782
 
#86

eMolecules: 48545649
AnalytiCon Discovery NP BB: FRG-00017
KeyOrganics: GS-0115
PubChem: 26745017, 51548712
Enamine BB Make on Demand: BBV-42535180...6 total

ref: mol2, SDF, SMILES, flexibase
2.14,4.11,-41.06,3,6,1, 282.327, 2
ref: mol2, SDF, SMILES, flexibase
2.14,4.11,-40.72,3,6,1, 282.327, 2
mid: mol2, SDF, SMILES, flexibase
2.14,5.08,-46.5,3,6,1, 282.327, 2
mid: mol2, SDF, SMILES, flexibase
2.14,5.53,-113.76,4,6,2, 283.335, 2
mid: mol2, SDF, SMILES, flexibase
2.14,3.64,-11.52,2,6,0, 281.319, 2
mid: mol2, SDF, SMILES, flexibase
2.14,3.64,-12.49,2,6,0, 281.319, 2
lo: mol2, SDF, SMILES, flexibase
2.14,4.94,-50.24,3,6,1, 282.327, 2

Similar to: 15675526,
15675952
 
#87

eMolecules: 48545645
AnalytiCon Discovery NP BB: FRG-00015
KeyOrganics: GS-0113
PubChem: 45360612, 51548772
ref: mol2, SDF, SMILES, flexibase
1.64,4,-40.6,3,6,1, 282.327, 3
ref: mol2, SDF, SMILES, flexibase
1.64,4,-40.61,3,6,1, 282.327, 3
mid: mol2, SDF, SMILES, flexibase
1.65,4.98,-45.52,3,6,1, 282.327, 3
mid: mol2, SDF, SMILES, flexibase
1.65,5.43,-112.03,4,6,2, 283.335, 3
mid: mol2, SDF, SMILES, flexibase
1.65,3.53,-11.22,2,6,0, 281.319, 3
mid: mol2, SDF, SMILES, flexibase
1.64,3.54,-11.86,2,6,0, 281.319, 3
lo: mol2, SDF, SMILES, flexibase
1.64,4.83,-49.59,3,6,1, 282.327, 3

Similar to: 15675680,
15675526
 
#88

eMolecules: 48545641
AnalytiCon Discovery NP BB: FRG-00013
KeyOrganics: GS-0111
Individual Suppliers: ZINC15675526
PubChem: 26744769...6 total

ref: mol2, SDF, SMILES, flexibase
1.70,3.45,-41.25,3,6,1, 268.3, 2
ref: mol2, SDF, SMILES, flexibase
1.70,3.43,-40.89,3,6,1, 268.3, 2
mid: mol2, SDF, SMILES, flexibase
1.70,4.4,-46.66,3,6,1, 268.3, 2
mid: mol2, SDF, SMILES, flexibase
1.70,4.85,-113.84,4,6,2, 269.308, 2
mid: mol2, SDF, SMILES, flexibase
1.70,2.97,-11.76,2,6,0, 267.292, 2
mid: mol2, SDF, SMILES, flexibase
1.70,2.97,-12.68,2,6,0, 267.292, 2
lo: mol2, SDF, SMILES, flexibase
1.70,4.26,-50.32,3,6,1, 268.3, 2

Similar to: 15675782,
15675891
 
#89

eMolecules: 48545639
AnalytiCon Discovery NP BB: FRG-00012
KeyOrganics: GS-0110
PubChem: 26745079, 51548750
Enamine BB Make on Demand: BBV-42535186...6 total

ref: mol2, SDF, SMILES, flexibase
0.41,1.65,-42.43,3,7,1, 269.288, 2
ref: mol2, SDF, SMILES, flexibase
0.41,1.65,-41.99,3,7,1, 269.288, 2
mid: mol2, SDF, SMILES, flexibase
0.41,2.61,-49.59,3,7,1, 269.288, 2
mid: mol2, SDF, SMILES, flexibase
0.41,3.07,-117.67,4,7,2, 270.296, 2
mid: mol2, SDF, SMILES, flexibase
0.41,1.22,-12.39,2,7,0, 268.28, 2
mid: mol2, SDF, SMILES, flexibase
0.41,1.18,-12.42,2,7,0, 268.28, 2
lo: mol2, SDF, SMILES, flexibase
0.41,2.48,-52.93,3,7,1, 269.288, 2
15674769
 
#90

eMolecules: 48545635
AnalytiCon Discovery NP BB: FRG-00010
KeyOrganics: GS-0108
PubChem: 26744232
ref: mol2, SDF, SMILES, flexibase
0.30,-1.32,-44.47,3,5,1, 198.246, 2

Similar to: 21815203, 21815205, 21815207, 21815209, 21817295, ... 8 in total.
15674731
 
#91

eMolecules: 48545633
AnalytiCon Discovery NP BB: FRG-00009
KeyOrganics: GS-0107
PubChem: 26744191
ref: mol2, SDF, SMILES, flexibase
1.33,0.04,-46.64,3,6,1, 262.289, 3
15674134
 
#92

eMolecules: 48545631
AnalytiCon Discovery NP BB: FRG-00008
KeyOrganics: GS-0106
PubChem: 26743601
ref: mol2, SDF, SMILES, flexibase
1.28,0.72,-45.39,3,5,1, 232.263, 2

Similar to: 34973396, 34973398, 49587728,
15674480
 
#93

eMolecules: 48545629
AnalytiCon Discovery NP BB: FRG-00007
KeyOrganics: GS-0105
PubChem: 26743951
ref: mol2, SDF, SMILES, flexibase
-0.01,-1.08,-48.58,3,6,1, 233.251, 2
15674067
 
#94

eMolecules: 48545625
AnalytiCon Discovery NP BB: FRG-00005
KeyOrganics: GS-0103
PubChem: 26743535
ref: mol2, SDF, SMILES, flexibase
-0.55,-3.03,-49.74,3,7,1, 234.239, 2
67870525
 
#95

eMolecules: 48545761
AnalytiCon Discovery NP BB: FRG-00085
KeyOrganics: GS-0172
ref: mol2, SDF, SMILES, flexibase
-1.64,0.83,-36.7,4,6,1, 266.321, 3
mid: mol2, SDF, SMILES, flexibase
-1.64,-0.06,-6.92,3,6,0, 265.313, 3
mid: mol2, SDF, SMILES, flexibase
-1.64,0.27,-44.89,4,6,1, 266.321, 3
lo: mol2, SDF, SMILES, flexibase
-1.64,0.74,-98.63,5,6,2, 267.329, 3
67870523
 
#96

eMolecules: 48545759
AnalytiCon Discovery NP BB: FRG-00084
KeyOrganics: GS-0171
ref: mol2, SDF, SMILES, flexibase
-0.18,1.23,-137.81,6,6,2, 296.367, 5
mid: mol2, SDF, SMILES, flexibase
-0.18,1.97,-85.19,5,6,1, 295.359, 5
mid: mol2, SDF, SMILES, flexibase
-0.18,0.45,-46.09,5,6,1, 295.359, 5
mid: mol2, SDF, SMILES, flexibase
-0.18,0.79,-41.61,5,6,1, 295.359, 5
hi: mol2, SDF, SMILES, flexibase
-0.18,0.18,-7.15,4,6,0, 294.351, 5
67870521
 
#97

eMolecules: 48545757
AnalytiCon Discovery NP BB: FRG-00083
KeyOrganics: GS-0170
ref: mol2, SDF, SMILES, flexibase
0.28,3.18,-64.62,2,5,0, 256.346, 5
mid: mol2, SDF, SMILES, flexibase
0.28,5.45,-116.91,3,5,1, 257.354, 5
67870520
 
#98

eMolecules: 48545755
AnalytiCon Discovery NP BB: FRG-00082
KeyOrganics: GS-0169
ref: mol2, SDF, SMILES, flexibase
1.50,7.21,-106.81,3,4,2, 258.406, 8
67870517
 
#99

eMolecules: 48545753
AnalytiCon Discovery NP BB: FRG-00081
KeyOrganics: GS-0168
Individual Suppliers: ZINC67870517
ref: mol2, SDF, SMILES, flexibase
-0.40,2.03,-46.68,4,5,1, 265.333, 3
mid: mol2, SDF, SMILES, flexibase
-0.40,2.79,-36.67,3,5,0, 264.325, 3
hi: mol2, SDF, SMILES, flexibase
-0.40,1.72,-5,3,5,0, 264.325, 3
67870515
 
#100

eMolecules: 48545751
AnalytiCon Discovery NP BB: FRG-00080
KeyOrganics: GS-0167
ref: mol2, SDF, SMILES, flexibase
-2.04,-3.07,-42.33,5,6,1, 245.299, 2
mid: mol2, SDF, SMILES, flexibase
-2.04,-3.4,-5.45,4,6,0, 244.291, 2
hi: mol2, SDF, SMILES, flexibase
-2.04,-2.5,-28.65,5,6,1, 245.299, 2

Similar to: 12529654,

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 = 503 ) limit 0,100

Smiles were