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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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44931295
 
#1

PubChem: 61854035
Yu Chen 2: ZINC39051833
Enamine BB Make on Demand: BBV-33719196
ref: mol2, SDF, SMILES, flexibase
0.27,1.88,-40.96,2,6,0, 190.21, 3
mid: mol2, SDF, SMILES, flexibase
0.27,1.41,-38.08,1,6,-1, 189.202, 3
lo: mol2, SDF, SMILES, flexibase
0.27,1.88,-31.52,3,6,1, 191.218, 3
44931294
 
#2

PubChem: 61854035
Yu Chen 2: ZINC39051833
Enamine BB Make on Demand: BBV-33719196
ref: mol2, SDF, SMILES, flexibase
0.27,1.88,-40.94,2,6,0, 190.21, 3
mid: mol2, SDF, SMILES, flexibase
0.27,1.41,-38.06,1,6,-1, 189.202, 3
lo: mol2, SDF, SMILES, flexibase
0.27,1.88,-31.56,3,6,1, 191.218, 3
51692254
 
#3

PubChem: 62312933
Yu Chen 2: ZINC43514101
Enamine BB Make on Demand: BBV-34170084
UORSY BB Make-on-demand: BBV-34170084
ref: mol2, SDF, SMILES, flexibase
2.02,3.52,-38.3,1,5,-1, 256.211, 4
lo: mol2, SDF, SMILES, flexibase
2.02,3.51,-7.71,2,5,0, 257.219, 4
51692252
 
#4

PubChem: 62312933
Yu Chen 2: ZINC43514101
Enamine BB Make on Demand: BBV-34170084
UORSY BB Make-on-demand: BBV-34170084
ref: mol2, SDF, SMILES, flexibase
2.02,3.52,-38.35,1,5,-1, 256.211, 4
lo: mol2, SDF, SMILES, flexibase
2.02,3.52,-7.69,2,5,0, 257.219, 4
44931413
 
#5

PubChem: 61855422
Yu Chen 2: ZINC43514387
Enamine BB Make on Demand: BBV-33566065
UORSY BB Make-on-demand: BBV-33566065
ref: mol2, SDF, SMILES, flexibase
0.04,-0.14,-42.18,1,7,-1, 266.306, 4
lo: mol2, SDF, SMILES, flexibase
0.04,0.11,-17.72,2,7,0, 267.314, 4
44931412
 
#6

PubChem: 61855422
Yu Chen 2: ZINC43514387
Enamine BB Make on Demand: BBV-33566065
UORSY BB Make-on-demand: BBV-33566065
ref: mol2, SDF, SMILES, flexibase
0.04,-0.14,-41.03,1,7,-1, 266.306, 4
lo: mol2, SDF, SMILES, flexibase
0.04,0.11,-17.51,2,7,0, 267.314, 4
54186907
 
#7

PubChem: 62646490
Yu Chen 2: ZINC43514225
Enamine BB Make on Demand: BBV-34649610
UORSY BB Make-on-demand: BBV-34649610
ref: mol2, SDF, SMILES, flexibase
2.07,3.31,-33.12,1,5,-1, 256.211, 4
lo: mol2, SDF, SMILES, flexibase
2.07,3.31,-6.14,2,5,0, 257.219, 4
54186906
 
#8

PubChem: 62646490
Yu Chen 2: ZINC43514225
Enamine BB Make on Demand: BBV-34649610
UORSY BB Make-on-demand: BBV-34649610
ref: mol2, SDF, SMILES, flexibase
2.07,3.32,-33.13,1,5,-1, 256.211, 4
lo: mol2, SDF, SMILES, flexibase
2.07,3.32,-6.15,2,5,0, 257.219, 4
44930438
 
#9

PubChem: 61855979
Yu Chen 2: ZINC50253658
Enamine BB Make on Demand: BBV-33565469
UORSY BB Make-on-demand: BBV-33565469
ref: mol2, SDF, SMILES, flexibase
-1.24,-2.72,-43.64,1,9,-1, 256.271, 4
lo: mol2, SDF, SMILES, flexibase
-1.24,-2.73,-13.95,2,9,0, 257.279, 4
44930437
 
#10

PubChem: 61855979
Yu Chen 2: ZINC50253658
Enamine BB Make on Demand: BBV-33565469
UORSY BB Make-on-demand: BBV-33565469
ref: mol2, SDF, SMILES, flexibase
-1.24,-2.59,-40.46,1,9,-1, 256.271, 4
lo: mol2, SDF, SMILES, flexibase
-1.24,-2.6,-13.38,2,9,0, 257.279, 4
44930336
 
#11

PubChem: 61856378
Yu Chen 2: ZINC40362727
Enamine BB Make on Demand: BBV-33565424
UORSY BB Make-on-demand: BBV-33565424
ref: mol2, SDF, SMILES, flexibase
0.33,-1.38,-42.45,1,7,-1, 258.308, 4
lo: mol2, SDF, SMILES, flexibase
0.33,-1.39,-11.73,2,7,0, 259.316, 4
44930335
 
#12

PubChem: 61856378
Yu Chen 2: ZINC40362727
Enamine BB Make on Demand: BBV-33565424
UORSY BB Make-on-demand: BBV-33565424
ref: mol2, SDF, SMILES, flexibase
0.33,-1.3,-38.11,1,7,-1, 258.308, 4
lo: mol2, SDF, SMILES, flexibase
0.33,-1.31,-10.88,2,7,0, 259.316, 4
44930546
 
#13

PubChem: 61855982
Yu Chen 2: ZINC40362798
Enamine BB Make on Demand: BBV-33565517
UORSY BB Make-on-demand: BBV-33565517
ref: mol2, SDF, SMILES, flexibase
-0.69,-2.18,-41.59,1,8,-1, 253.267, 4
lo: mol2, SDF, SMILES, flexibase
-0.69,-2.19,-12.9,2,8,0, 254.275, 4
44930545
 
#14

PubChem: 61855982
Yu Chen 2: ZINC40362798
Enamine BB Make on Demand: BBV-33565517
UORSY BB Make-on-demand: BBV-33565517
ref: mol2, SDF, SMILES, flexibase
-0.69,-2.11,-38.93,1,8,-1, 253.267, 4
lo: mol2, SDF, SMILES, flexibase
-0.69,-2.12,-12.48,2,8,0, 254.275, 4
44930350
 
#15

PubChem: 61856778
Yu Chen 2: ZINC40362751
Enamine BB Make on Demand: BBV-33565431
UORSY BB Make-on-demand: BBV-33565431
ref: mol2, SDF, SMILES, flexibase
0.50,-0.7,-44.89,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.50,-0.46,-14.38,2,7,0, 271.277, 4
44930349
 
#16

PubChem: 61856778
Yu Chen 2: ZINC40362751
Enamine BB Make on Demand: BBV-33565431
UORSY BB Make-on-demand: BBV-33565431
ref: mol2, SDF, SMILES, flexibase
0.50,-0.31,-44.09,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.50,-0.07,-16.59,2,7,0, 271.277, 4
44930118
 
#17

PubChem: 61856770
Yu Chen 2: ZINC40362430
Enamine BB Make on Demand: BBV-33565330
UORSY BB Make-on-demand: BBV-33565330
ref: mol2, SDF, SMILES, flexibase
1.01,0.3,-39.52,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.01,0.54,-15,2,7,0, 287.732, 4
44930117
 
#18

PubChem: 61856770
Yu Chen 2: ZINC40362430
Enamine BB Make on Demand: BBV-33565330
UORSY BB Make-on-demand: BBV-33565330
ref: mol2, SDF, SMILES, flexibase
1.01,0.21,-42.9,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.01,0.45,-15.43,2,7,0, 287.732, 4
44930330
 
#19

PubChem: 54335785
Yu Chen 2: ZINC40362703
Enamine BB Make on Demand: BBV-39288790
UORSY BB Make-on-demand: BBV-39288790
ref: mol2, SDF, SMILES, flexibase
0.38,-0.4,-42.08,1,7,-1, 252.279, 4
lo: mol2, SDF, SMILES, flexibase
0.38,-0.16,-15.19,2,7,0, 253.287, 4

Similar to: 44883045, 44883048, 44883057, 44883060, 44887016, ... 15 in total.
44930329
 
#20

PubChem: 54335785
Yu Chen 2: ZINC40362703
Enamine BB Make on Demand: BBV-39288790
UORSY BB Make-on-demand: BBV-39288790
ref: mol2, SDF, SMILES, flexibase
0.38,-0.32,-38.21,1,7,-1, 252.279, 4
lo: mol2, SDF, SMILES, flexibase
0.38,-0.08,-14.65,2,7,0, 253.287, 4

Similar to: 44883045, 44883048, 44883057, 44883060, 44887016, ... 15 in total.
44930342
 
#21

PubChem: 61856575
Yu Chen 2: ZINC40362735
Enamine BB Make on Demand: BBV-33565427
UORSY BB Make-on-demand: BBV-33565427
ref: mol2, SDF, SMILES, flexibase
0.52,-0.33,-41.11,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.52,-0.09,-16.75,2,7,0, 271.277, 4
44930341
 
#22

PubChem: 61856575
Yu Chen 2: ZINC40362735
Enamine BB Make on Demand: BBV-33565427
UORSY BB Make-on-demand: BBV-33565427
ref: mol2, SDF, SMILES, flexibase
0.52,-0.25,-38.1,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.52,-0.01,-16.63,2,7,0, 271.277, 4
44930102
 
#23

PubChem: 61856168
Yu Chen 2: ZINC40362453
Enamine BB Make on Demand: BBV-33565323
UORSY BB Make-on-demand: BBV-33565323
ref: mol2, SDF, SMILES, flexibase
1.04,0.12,-40.7,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.04,0.36,-16.1,2,7,0, 287.732, 4
44930101
 
#24

PubChem: 61856168
Yu Chen 2: ZINC40362453
Enamine BB Make on Demand: BBV-33565323
UORSY BB Make-on-demand: BBV-33565323
ref: mol2, SDF, SMILES, flexibase
1.04,0.2,-37.5,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.04,0.44,-15.87,2,7,0, 287.732, 4
44930590
 
#25

PubChem: 61854186
Yu Chen 2: ZINC40362508
Enamine BB Make on Demand: BBV-33565539
UORSY BB Make-on-demand: BBV-33565539
ref: mol2, SDF, SMILES, flexibase
0.64,-0.63,-41.09,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,-0.39,-12.86,2,7,0, 289.267, 4
44930589
 
#26

PubChem: 61854186
Yu Chen 2: ZINC40362508
Enamine BB Make on Demand: BBV-33565539
UORSY BB Make-on-demand: BBV-33565539
ref: mol2, SDF, SMILES, flexibase
0.64,-0.24,-40.34,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,-0,-15.27,2,7,0, 289.267, 4
44930097
 
#27

PubChem: 61855971
Yu Chen 2: ZINC40362384
Enamine BB Make on Demand: BBV-33565320
UORSY BB Make-on-demand: BBV-33565320
ref: mol2, SDF, SMILES, flexibase
0.44,-1.1,-41.76,1,8,-1, 282.305, 5
lo: mol2, SDF, SMILES, flexibase
0.44,-0.86,-15.56,2,8,0, 283.313, 5
44930096
 
#28

PubChem: 61855971
Yu Chen 2: ZINC40362384
Enamine BB Make on Demand: BBV-33565320
UORSY BB Make-on-demand: BBV-33565320
ref: mol2, SDF, SMILES, flexibase
0.44,-1.01,-38.42,1,8,-1, 282.305, 5
lo: mol2, SDF, SMILES, flexibase
0.44,-0.77,-14.98,2,8,0, 283.313, 5
44930352
 
#29

PubChem: 61856976
Yu Chen 2: ZINC40362758
Enamine BB Make on Demand: BBV-33717221
UORSY BB Make-on-demand: BBV-33717221
ref: mol2, SDF, SMILES, flexibase
0.55,-0.33,-39.66,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.55,-0.09,-15.14,2,7,0, 271.277, 4
44930351
 
#30

PubChem: 61856976
Yu Chen 2: ZINC40362758
Enamine BB Make on Demand: BBV-33717221
UORSY BB Make-on-demand: BBV-33717221
ref: mol2, SDF, SMILES, flexibase
0.55,-0.25,-36.26,1,7,-1, 270.269, 4
lo: mol2, SDF, SMILES, flexibase
0.55,-0.01,-14.61,2,7,0, 271.277, 4
44930354
 
#31

PubChem: 61856977
Yu Chen 2: ZINC40362766
Enamine BB Make on Demand: BBV-33565433
UORSY BB Make-on-demand: BBV-33565433
ref: mol2, SDF, SMILES, flexibase
1.06,0.12,-39.45,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.06,0.36,-14.68,2,7,0, 287.732, 4
44930353
 
#32

PubChem: 61856977
Yu Chen 2: ZINC40362766
Enamine BB Make on Demand: BBV-33565433
UORSY BB Make-on-demand: BBV-33565433
ref: mol2, SDF, SMILES, flexibase
1.06,0.2,-36.12,1,7,-1, 286.724, 4
lo: mol2, SDF, SMILES, flexibase
1.06,0.44,-14.23,2,7,0, 287.732, 4
44930550
 
#33

PubChem: 61856178
Yu Chen 2: ZINC40362528
Enamine BB Make on Demand: BBV-33565519
UORSY BB Make-on-demand: BBV-33565519
ref: mol2, SDF, SMILES, flexibase
0.64,-0.27,-39.22,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,-0.04,-17.24,2,7,0, 289.267, 4
44930549
 
#34

PubChem: 61856178
Yu Chen 2: ZINC40362528
Enamine BB Make on Demand: BBV-33565519
UORSY BB Make-on-demand: BBV-33565519
ref: mol2, SDF, SMILES, flexibase
0.64,-0.19,-36.85,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,0.05,-17.21,2,7,0, 289.267, 4
44930242
 
#35

PubChem: 61853975
Yu Chen 2: ZINC44261031
Enamine BB Make on Demand: BBV-33565383
UORSY BB Make-on-demand: BBV-33565383
ref: mol2, SDF, SMILES, flexibase
-0.38,-2.11,-38.98,1,8,-1, 271.257, 4
lo: mol2, SDF, SMILES, flexibase
-0.38,-2.12,-11.06,2,8,0, 272.265, 4
44930241
 
#36

PubChem: 61853975
Yu Chen 2: ZINC44261031
Enamine BB Make on Demand: BBV-33565383
UORSY BB Make-on-demand: BBV-33565383
ref: mol2, SDF, SMILES, flexibase
-0.38,-2.05,-36.23,1,8,-1, 271.257, 4
lo: mol2, SDF, SMILES, flexibase
-0.38,-2.07,-10.45,2,8,0, 272.265, 4
44930552
 
#37

PubChem: 61856179
Yu Chen 2: ZINC40362540
Enamine BB Make on Demand: BBV-33565520
UORSY BB Make-on-demand: BBV-33565520
ref: mol2, SDF, SMILES, flexibase
0.64,-0.63,-42.13,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,-0.39,-14.48,2,7,0, 289.267, 4
44930551
 
#38

PubChem: 61856179
Yu Chen 2: ZINC40362540
Enamine BB Make on Demand: BBV-33565520
UORSY BB Make-on-demand: BBV-33565520
ref: mol2, SDF, SMILES, flexibase
0.64,-0.24,-41.86,1,7,-1, 288.259, 4
lo: mol2, SDF, SMILES, flexibase
0.64,0,-15.18,2,7,0, 289.267, 4
44930542
 
#39

PubChem: 61855785
Yu Chen 2: ZINC40362681
Enamine BB Make on Demand: BBV-33565515
UORSY BB Make-on-demand: BBV-33565515
ref: mol2, SDF, SMILES, flexibase
-1.31,-4.03,-42.43,2,9,-1, 242.244, 4
lo: mol2, SDF, SMILES, flexibase
-1.31,-4.05,-14.51,3,9,0, 243.252, 4
44930541
 
#40

PubChem: 61855785
Yu Chen 2: ZINC40362681
Enamine BB Make on Demand: BBV-33565515
UORSY BB Make-on-demand: BBV-33565515
ref: mol2, SDF, SMILES, flexibase
-1.31,-3.91,-40.05,2,9,-1, 242.244, 4
lo: mol2, SDF, SMILES, flexibase
-1.31,-3.92,-14.13,3,9,0, 243.252, 4
44930388
 
#41

PubChem: 61854780
Yu Chen 2: ZINC40363100
Enamine BB Make on Demand: BBV-33565450
UORSY BB Make-on-demand: BBV-33565450
ref: mol2, SDF, SMILES, flexibase
0.27,-0.22,-42.12,1,8,-1, 273.342, 4
lo: mol2, SDF, SMILES, flexibase
0.27,0.02,-16.11,2,8,0, 274.35, 4
44930387
 
#42

PubChem: 61854780
Yu Chen 2: ZINC40363100
Enamine BB Make on Demand: BBV-33565450
UORSY BB Make-on-demand: BBV-33565450
ref: mol2, SDF, SMILES, flexibase
0.27,-0.28,-36.34,1,8,-1, 273.342, 4
lo: mol2, SDF, SMILES, flexibase
0.27,-0.04,-14.27,2,8,0, 274.35, 4
44930384
 
#43

PubChem: 61854778
Yu Chen 2: ZINC40362826
Enamine BB Make on Demand: BBV-33565448
UORSY BB Make-on-demand: BBV-33565448
ref: mol2, SDF, SMILES, flexibase
-0.24,-1.16,-37.25,1,8,-1, 259.315, 4
hi: mol2, SDF, SMILES, flexibase
-0.24,-1.32,-104.23,0,8,-2, 258.307, 4
lo: mol2, SDF, SMILES, flexibase
-0.24,-0.91,-12.82,2,8,0, 260.323, 4
44930383
 
#44

PubChem: 61854778
Yu Chen 2: ZINC40362826
Enamine BB Make on Demand: BBV-33565448
UORSY BB Make-on-demand: BBV-33565448
ref: mol2, SDF, SMILES, flexibase
-0.24,-1.21,-37.25,1,8,-1, 259.315, 4
hi: mol2, SDF, SMILES, flexibase
-0.24,-1.31,-104.19,0,8,-2, 258.307, 4
lo: mol2, SDF, SMILES, flexibase
-0.24,-0.97,-13.26,2,8,0, 260.323, 4
44930372
 
#45

PubChem: 61854381
Yu Chen 2: ZINC40363062
Enamine BB Make on Demand: BBV-33565442
UORSY BB Make-on-demand: BBV-33565442
ref: mol2, SDF, SMILES, flexibase
-0.74,-1.94,-41.86,1,8,-1, 245.288, 4
lo: mol2, SDF, SMILES, flexibase
-0.74,-1.7,-15.48,2,8,0, 246.296, 4
44930371
 
#46

PubChem: 61854381
Yu Chen 2: ZINC40363062
Enamine BB Make on Demand: BBV-33565442
UORSY BB Make-on-demand: BBV-33565442
ref: mol2, SDF, SMILES, flexibase
-0.74,-2.02,-37.05,1,8,-1, 245.288, 4
lo: mol2, SDF, SMILES, flexibase
-0.74,-1.78,-14.14,2,8,0, 246.296, 4
44930214
 
#47

PubChem: 61856570
Yu Chen 2: ZINC42520412
Enamine BB Make on Demand: BBV-33565374
UORSY BB Make-on-demand: BBV-33565374
ref: mol2, SDF, SMILES, flexibase
-0.47,-1.8,-36.01,1,8,-1, 247.304, 5
lo: mol2, SDF, SMILES, flexibase
-0.47,-1.58,-13.45,2,8,0, 248.312, 5
44930213
 
#48

PubChem: 61856570
Yu Chen 2: ZINC42520412
Enamine BB Make on Demand: BBV-33565374
UORSY BB Make-on-demand: BBV-33565374
ref: mol2, SDF, SMILES, flexibase
-0.47,-1.89,-36.22,1,8,-1, 247.304, 5
lo: mol2, SDF, SMILES, flexibase
-0.47,-1.65,-13.52,2,8,0, 248.312, 5
44930380
 
#49

PubChem: 61854580
Yu Chen 2: ZINC40362842
Enamine BB Make on Demand: BBV-33565446
UORSY BB Make-on-demand: BBV-33565446
ref: mol2, SDF, SMILES, flexibase
-1.15,-3.05,-41.53,1,8,-1, 219.25, 4
hi: mol2, SDF, SMILES, flexibase
-1.15,-3.31,-100.34,0,8,-2, 218.242, 4
lo: mol2, SDF, SMILES, flexibase
-1.15,-2.8,-15.52,2,8,0, 220.258, 4
44930379
 
#50

PubChem: 61854580
Yu Chen 2: ZINC40362842
Enamine BB Make on Demand: BBV-33565446
UORSY BB Make-on-demand: BBV-33565446
ref: mol2, SDF, SMILES, flexibase
-1.15,-3.15,-36.33,1,8,-1, 219.25, 4
hi: mol2, SDF, SMILES, flexibase
-1.15,-3.3,-100.34,0,8,-2, 218.242, 4
lo: mol2, SDF, SMILES, flexibase
-1.15,-2.9,-14.2,2,8,0, 220.258, 4
44930348
 
#51

PubChem: 61856777
Yu Chen 2: ZINC40362747
Enamine BB Make on Demand: BBV-33565430
UORSY BB Make-on-demand: BBV-33565430
ref: mol2, SDF, SMILES, flexibase
0.44,0.34,-45.25,1,7,-1, 266.306, 5
lo: mol2, SDF, SMILES, flexibase
0.44,0.57,-19.25,2,7,0, 267.314, 5
44930347
 
#52

PubChem: 61856777
Yu Chen 2: ZINC40362747
Enamine BB Make on Demand: BBV-33565430
UORSY BB Make-on-demand: BBV-33565430
ref: mol2, SDF, SMILES, flexibase
0.44,0.4,-38.63,1,7,-1, 266.306, 5
lo: mol2, SDF, SMILES, flexibase
0.44,0.64,-17.63,2,7,0, 267.314, 5
44930176
 
#53

PubChem: 61855377
Yu Chen 2: ZINC40362651
Enamine BB Make on Demand: BBV-33565359
UORSY BB Make-on-demand: BBV-33565359
ref: mol2, SDF, SMILES, flexibase
-0.64,-0.65,-45.35,1,8,-1, 281.321, 6
lo: mol2, SDF, SMILES, flexibase
-0.64,-0.19,-69.94,2,8,0, 282.329, 6
44930175
 
#54

PubChem: 61855377
Yu Chen 2: ZINC40362651
Enamine BB Make on Demand: BBV-33565359
UORSY BB Make-on-demand: BBV-33565359
ref: mol2, SDF, SMILES, flexibase
-0.64,-0.59,-39.38,1,8,-1, 281.321, 6
lo: mol2, SDF, SMILES, flexibase
-0.64,-0.13,-56.72,2,8,0, 282.329, 6
44930161
 
#55

PubChem: 61854972
Yu Chen 2: ZINC40362635
Enamine BB Make on Demand: BBV-33565351
UORSY BB Make-on-demand: BBV-33565351
ref: mol2, SDF, SMILES, flexibase
-0.52,-0.66,-45.71,1,8,-1, 281.321, 6
lo: mol2, SDF, SMILES, flexibase
-0.52,-0.43,-17.84,2,8,0, 282.329, 6
44930160
 
#56

PubChem: 61854972
Yu Chen 2: ZINC40362635
Enamine BB Make on Demand: BBV-33565351
UORSY BB Make-on-demand: BBV-33565351
ref: mol2, SDF, SMILES, flexibase
-0.52,-0.59,-40.85,1,8,-1, 281.321, 6
lo: mol2, SDF, SMILES, flexibase
-0.52,-0.35,-16.61,2,8,0, 282.329, 6
44930185
 
#57

PubChem: 61855774
Yu Chen 2: ZINC42809217
Enamine BB Make on Demand: BBV-33565363
UORSY BB Make-on-demand: BBV-33565363
ref: mol2, SDF, SMILES, flexibase
-1.17,-3.62,-42.69,1,8,-1, 234.261, 6
lo: mol2, SDF, SMILES, flexibase
-1.17,-3.39,-17.11,2,8,0, 235.269, 6
44930184
 
#58

PubChem: 61855774
Yu Chen 2: ZINC42809217
Enamine BB Make on Demand: BBV-33565363
UORSY BB Make-on-demand: BBV-33565363
ref: mol2, SDF, SMILES, flexibase
-1.17,-3.56,-37.7,1,8,-1, 234.261, 6
lo: mol2, SDF, SMILES, flexibase
-1.17,-3.32,-15.93,2,8,0, 235.269, 6
44930202
 
#59

PubChem: 61856171
Yu Chen 2: ZINC42520697
Enamine BB Make on Demand: BBV-33565370
UORSY BB Make-on-demand: BBV-33565370
ref: mol2, SDF, SMILES, flexibase
1.14,0.73,-43.96,1,7,-1, 272.354, 5
lo: mol2, SDF, SMILES, flexibase
1.14,0.96,-17.75,2,7,0, 273.362, 5
44930201
 
#60

PubChem: 61856171
Yu Chen 2: ZINC42520697
Enamine BB Make on Demand: BBV-33565370
UORSY BB Make-on-demand: BBV-33565370
ref: mol2, SDF, SMILES, flexibase
1.14,0.81,-36.48,1,7,-1, 272.354, 5
lo: mol2, SDF, SMILES, flexibase
1.14,1.05,-15.61,2,7,0, 273.362, 5
44930216
 
#61

PubChem: 61856571
Yu Chen 2: ZINC42137711
Enamine BB Make on Demand: BBV-33565375
UORSY BB Make-on-demand: BBV-33565375
ref: mol2, SDF, SMILES, flexibase
-1.29,-2.68,-48.1,1,9,-1, 248.244, 6
lo: mol2, SDF, SMILES, flexibase
-1.29,-2.45,-23.98,2,9,0, 249.252, 6
44930215
 
#62

PubChem: 61856571
Yu Chen 2: ZINC42137711
Enamine BB Make on Demand: BBV-33565375
UORSY BB Make-on-demand: BBV-33565375
ref: mol2, SDF, SMILES, flexibase
-1.29,-2.6,-39.39,1,9,-1, 248.244, 6
lo: mol2, SDF, SMILES, flexibase
-1.29,-2.36,-21.78,2,9,0, 249.252, 6
50200126
 
#63

PubChem: 62049567
Yu Chen 2: ZINC50199720
Enamine BB Make on Demand: BBV-33830194
UORSY BB Make-on-demand: BBV-33830194
ref: mol2, SDF, SMILES, flexibase
-0.78,-2.36,-36.78,1,8,-1, 260.299, 4
lo: mol2, SDF, SMILES, flexibase
-0.78,-2.37,-12.5,2,8,0, 261.307, 4
50200124
 
#64

PubChem: 62049567
Yu Chen 2: ZINC50199720
Enamine BB Make on Demand: BBV-33830194
UORSY BB Make-on-demand: BBV-33830194
ref: mol2, SDF, SMILES, flexibase
-0.78,-2.42,-48.1,1,8,-1, 260.299, 4
lo: mol2, SDF, SMILES, flexibase
-0.78,-2.42,-16.49,2,8,0, 261.307, 4
44930179
 
#65

PubChem: 61855575
Yu Chen 2: ZINC40362677
Enamine BB Make on Demand: BBV-33565361
UORSY BB Make-on-demand: BBV-33565361
ref: mol2, SDF, SMILES, flexibase
0.75,0.07,-36.67,1,7,-1, 258.327, 4
lo: mol2, SDF, SMILES, flexibase
0.75,0.31,-14.94,2,7,0, 259.335, 4
44930178
 
#66

PubChem: 61855575
Yu Chen 2: ZINC40362677
Enamine BB Make on Demand: BBV-33565361
UORSY BB Make-on-demand: BBV-33565361
ref: mol2, SDF, SMILES, flexibase
0.75,0,-47.2,1,7,-1, 258.327, 4
lo: mol2, SDF, SMILES, flexibase
0.75,0.22,-19.78,2,7,0, 259.335, 4
44930548
 
#67

PubChem: 61855983
Yu Chen 2: ZINC40362814
Enamine BB Make on Demand: BBV-33565518
UORSY BB Make-on-demand: BBV-33565518
ref: mol2, SDF, SMILES, flexibase
-0.59,-3.19,-39.13,1,7,-1, 226.188, 4
lo: mol2, SDF, SMILES, flexibase
-0.59,-2.89,-17.56,2,7,0, 227.196, 4
44930547
 
#68

PubChem: 61855983
Yu Chen 2: ZINC40362814
Enamine BB Make on Demand: BBV-33565518
UORSY BB Make-on-demand: BBV-33565518
ref: mol2, SDF, SMILES, flexibase
-0.59,-3.13,-35.86,1,7,-1, 226.188, 4
lo: mol2, SDF, SMILES, flexibase
-0.59,-2.99,-13.08,2,7,0, 227.196, 4
44930220
 
#69

PubChem: 61856572
Yu Chen 2: ZINC42537166
Enamine BB Make on Demand: BBV-33565376
UORSY BB Make-on-demand: BBV-33565376
ref: mol2, SDF, SMILES, flexibase
-0.93,-1.61,-37.86,1,9,-1, 262.271, 6
lo: mol2, SDF, SMILES, flexibase
-0.93,-1.37,-20.2,2,9,0, 263.279, 6
44930219
 
#70

PubChem: 61856572
Yu Chen 2: ZINC42537166
Enamine BB Make on Demand: BBV-33565376
UORSY BB Make-on-demand: BBV-33565376
ref: mol2, SDF, SMILES, flexibase
-0.93,-1.78,-46.52,1,9,-1, 262.271, 6
lo: mol2, SDF, SMILES, flexibase
-0.93,-1.55,-22.65,2,9,0, 263.279, 6
44930218
 
#71

PubChem: 61856572
Yu Chen 2: ZINC42537166
Enamine BB Make on Demand: BBV-33565376
UORSY BB Make-on-demand: BBV-33565376
ref: mol2, SDF, SMILES, flexibase
-0.93,-1.82,-46.38,1,9,-1, 262.271, 6
lo: mol2, SDF, SMILES, flexibase
-0.93,-1.59,-22.48,2,9,0, 263.279, 6
44930217
 
#72

PubChem: 61856572
Yu Chen 2: ZINC42537166
Enamine BB Make on Demand: BBV-33565376
UORSY BB Make-on-demand: BBV-33565376
ref: mol2, SDF, SMILES, flexibase
-0.93,-1.63,-37.96,1,9,-1, 262.271, 6
lo: mol2, SDF, SMILES, flexibase
-0.93,-1.39,-20.17,2,9,0, 263.279, 6
44930164
 
#73

PubChem: 61854974
Yu Chen 2: ZINC40362643
Enamine BB Make on Demand: BBV-39143829
UORSY BB Make-on-demand: BBV-39143829
ref: mol2, SDF, SMILES, flexibase
-0.41,-1.86,-36.54,1,7,-1, 218.262, 4
lo: mol2, SDF, SMILES, flexibase
-0.41,-1.81,-17.17,2,7,0, 219.27, 4
44930163
 
#74

PubChem: 61854974
Yu Chen 2: ZINC40362643
Enamine BB Make on Demand: BBV-39143829
UORSY BB Make-on-demand: BBV-39143829
ref: mol2, SDF, SMILES, flexibase
-0.41,-2.01,-43.99,1,7,-1, 218.262, 4
lo: mol2, SDF, SMILES, flexibase
-0.41,-1.63,-15.25,2,7,0, 219.27, 4
44930332
 
#75

PubChem: 61856376
SureChEMBL: SCHEMBL2858885
Yu Chen 2: ZINC40362711
Enamine BB Make on Demand: BBV-39143830
UORSY BB Make-on-demand: BBV-39143830...5 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-3.59,-45.24,1,7,-1, 190.208, 3
lo: mol2, SDF, SMILES, flexibase
-1.15,-3.36,-18.68,2,7,0, 191.216, 3
44930331
 
#76

PubChem: 61856376
SureChEMBL: SCHEMBL2858885
Yu Chen 2: ZINC40362711
Enamine BB Make on Demand: BBV-39143830
UORSY BB Make-on-demand: BBV-39143830...5 total

ref: mol2, SDF, SMILES, flexibase
-1.15,-3.54,-37.81,1,7,-1, 190.208, 3
lo: mol2, SDF, SMILES, flexibase
-1.15,-3.3,-16.92,2,7,0, 191.216, 3
44924626
 
#77

PubChem: 61851373
Yu Chen 2: ZINC43515315
Enamine BB Make on Demand: BBV-33562709
UORSY BB Make-on-demand: BBV-33562709
ref: mol2, SDF, SMILES, flexibase
-0.75,1.04,-41.07,2,7,0, 207.241, 4
mid: mol2, SDF, SMILES, flexibase
-0.75,-0.11,-41.28,1,7,-1, 206.233, 4
44924624
 
#78

PubChem: 61851373
Yu Chen 2: ZINC43515315
Enamine BB Make on Demand: BBV-33562709
UORSY BB Make-on-demand: BBV-33562709
ref: mol2, SDF, SMILES, flexibase
-0.75,1.04,-41.36,2,7,0, 207.241, 4
mid: mol2, SDF, SMILES, flexibase
-0.75,-0.22,-40.72,1,7,-1, 206.233, 4
44888857
 
#79

PubChem: 61851708
Yu Chen 2: ZINC20177505
Enamine BB Make on Demand: BBV-33562302
UORSY BB Make-on-demand: BBV-33562302
ref: mol2, SDF, SMILES, flexibase
-0.42,1.48,-41.52,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.42,0.31,-39.46,1,6,-1, 203.229, 4
44888856
 
#80

PubChem: 61851708
Yu Chen 2: ZINC20177505
Enamine BB Make on Demand: BBV-33562302
UORSY BB Make-on-demand: BBV-33562302
ref: mol2, SDF, SMILES, flexibase
-0.42,1.48,-41.53,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.42,0.21,-37.43,1,6,-1, 203.229, 4
44888830
 
#81

PubChem: 61850952
Yu Chen 2: ZINC37860356
Enamine BB Make on Demand: BBV-33562289
UORSY BB Make-on-demand: BBV-33562289
ref: mol2, SDF, SMILES, flexibase
0.77,2.36,-36.41,2,5,0, 209.278, 4
mid: mol2, SDF, SMILES, flexibase
0.77,1.21,-38.64,1,5,-1, 208.27, 4

Similar to: 44345664, 44345668,
44888829
 
#82

PubChem: 61850952
Yu Chen 2: ZINC37860356
Enamine BB Make on Demand: BBV-33562289
UORSY BB Make-on-demand: BBV-33562289
ref: mol2, SDF, SMILES, flexibase
0.77,2.36,-36.51,2,5,0, 209.278, 4
mid: mol2, SDF, SMILES, flexibase
0.77,1.1,-37.43,1,5,-1, 208.27, 4

Similar to: 44345664, 44345668,
44888847
 
#83

PubChem: 61851334
Yu Chen 2: ZINC20177446
Enamine BB Make on Demand: BBV-33562297
UORSY BB Make-on-demand: BBV-33562297
ref: mol2, SDF, SMILES, flexibase
0.13,0.21,-39.62,1,6,-1, 192.202, 4
mid: mol2, SDF, SMILES, flexibase
0.13,1.38,-37.35,2,6,0, 193.21, 4

Similar to: 44344341, 44344345,
44888846
 
#84

PubChem: 61851334
Yu Chen 2: ZINC20177446
Enamine BB Make on Demand: BBV-33562297
UORSY BB Make-on-demand: BBV-33562297
ref: mol2, SDF, SMILES, flexibase
0.13,0.1,-38.52,1,6,-1, 192.202, 4
mid: mol2, SDF, SMILES, flexibase
0.13,1.38,-37.44,2,6,0, 193.21, 4

Similar to: 44344341, 44344345,
44888834
 
#85

PubChem: 61850954
Yu Chen 2: ZINC20177500
Enamine BB Make on Demand: BBV-33562291
UORSY BB Make-on-demand: BBV-33562291
ref: mol2, SDF, SMILES, flexibase
-0.36,1.47,-40.62,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.36,0.3,-40.92,1,6,-1, 203.229, 4
44888833
 
#86

PubChem: 61850954
Yu Chen 2: ZINC20177500
Enamine BB Make on Demand: BBV-33562291
UORSY BB Make-on-demand: BBV-33562291
ref: mol2, SDF, SMILES, flexibase
-0.36,1.47,-40.51,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.36,0.19,-37.87,1,6,-1, 203.229, 4
44923429
 
#87

PubChem: 61852663
Yu Chen 2: ZINC20177494
Enamine BB Make on Demand: BBV-33562479
UORSY BB Make-on-demand: BBV-33562479
ref: mol2, SDF, SMILES, flexibase
-0.30,1.41,-36.4,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.30,0.27,-40.39,1,6,-1, 203.229, 4
44923427
 
#88

PubChem: 61852663
Yu Chen 2: ZINC20177494
Enamine BB Make on Demand: BBV-33562479
UORSY BB Make-on-demand: BBV-33562479
ref: mol2, SDF, SMILES, flexibase
-0.30,1.42,-36.82,2,6,0, 204.237, 4
hi: mol2, SDF, SMILES, flexibase
-0.30,0.16,-40.83,1,6,-1, 203.229, 4
44888689
 
#89

PubChem: 61853865
Yu Chen 2: ZINC20177481
Enamine BB Make on Demand: BBV-33562226
UORSY BB Make-on-demand: BBV-33562226
ref: mol2, SDF, SMILES, flexibase
0.88,2.6,-34.3,2,6,0, 233.275, 5
hi: mol2, SDF, SMILES, flexibase
0.88,1.42,-42.31,1,6,-1, 232.267, 5
lo: mol2, SDF, SMILES, flexibase
0.88,2.6,-36.6,3,6,1, 234.283, 5

Similar to: 55414723, 55414725,
44888688
 
#90

PubChem: 61853865
Yu Chen 2: ZINC20177481
Enamine BB Make on Demand: BBV-33562226
UORSY BB Make-on-demand: BBV-33562226
ref: mol2, SDF, SMILES, flexibase
0.88,2.6,-33.98,2,6,0, 233.275, 5
hi: mol2, SDF, SMILES, flexibase
0.88,1.31,-39.14,1,6,-1, 232.267, 5
lo: mol2, SDF, SMILES, flexibase
0.88,2.6,-37.02,3,6,1, 234.283, 5

Similar to: 55414723, 55414725,
44923382
 
#91

PubChem: 61851910
Yu Chen 2: ZINC20177464
Enamine BB Make on Demand: BBV-33562467
UORSY BB Make-on-demand: BBV-33562467
ref: mol2, SDF, SMILES, flexibase
0.99,3.27,-36.31,2,5,0, 221.239, 4
hi: mol2, SDF, SMILES, flexibase
0.99,2.11,-43,1,5,-1, 220.231, 4
44923381
 
#92

PubChem: 61851910
Yu Chen 2: ZINC20177464
Enamine BB Make on Demand: BBV-33562467
UORSY BB Make-on-demand: BBV-33562467
ref: mol2, SDF, SMILES, flexibase
0.99,3.27,-35.76,2,5,0, 221.239, 4
hi: mol2, SDF, SMILES, flexibase
0.99,2,-38.48,1,5,-1, 220.231, 4
44887955
 
#93

PubChem: 61851886
Yu Chen 2: ZINC20177473
Enamine BB Make on Demand: BBV-33562081
UORSY BB Make-on-demand: BBV-33562081
ref: mol2, SDF, SMILES, flexibase
1.50,3.69,-34.99,2,5,0, 237.694, 4
hi: mol2, SDF, SMILES, flexibase
1.50,2.5,-41.26,1,5,-1, 236.686, 4

Similar to: 44926172, 44926174,
44887953
 
#94

PubChem: 61851886
Yu Chen 2: ZINC20177473
Enamine BB Make on Demand: BBV-33562081
UORSY BB Make-on-demand: BBV-33562081
ref: mol2, SDF, SMILES, flexibase
1.50,3.69,-34.46,2,5,0, 237.694, 4
hi: mol2, SDF, SMILES, flexibase
1.50,2.39,-37.36,1,5,-1, 236.686, 4

Similar to: 44926172, 44926174,
88557254
 
#95

PubChem: 65591938
Yu Chen 2: ZINC43515051
Enamine BB Make on Demand: BBV-40645073
UORSY BB Make-on-demand: BBV-40645073
ref: mol2, SDF, SMILES, flexibase
0.78,3.09,-37.97,2,6,0, 247.302, 6
hi: mol2, SDF, SMILES, flexibase
0.78,1.94,-40.01,1,6,-1, 246.294, 6
88557253
 
#96

PubChem: 65591938
Yu Chen 2: ZINC43515051
Enamine BB Make on Demand: BBV-40645073
UORSY BB Make-on-demand: BBV-40645073
ref: mol2, SDF, SMILES, flexibase
0.78,3.09,-37.96,2,6,0, 247.302, 6
hi: mol2, SDF, SMILES, flexibase
0.78,1.82,-37.48,1,6,-1, 246.294, 6
44923588
 
#97

PubChem: 61852853
Yu Chen 2: ZINC43515354
Enamine BB Make on Demand: BBV-33562521
UORSY BB Make-on-demand: BBV-33562521
ref: mol2, SDF, SMILES, flexibase
1.63,3.79,-34.62,2,5,0, 282.145, 4
hi: mol2, SDF, SMILES, flexibase
1.63,2.58,-40.98,1,5,-1, 281.137, 4
44923586
 
#98

PubChem: 61852853
Yu Chen 2: ZINC43515354
Enamine BB Make on Demand: BBV-33562521
UORSY BB Make-on-demand: BBV-33562521
ref: mol2, SDF, SMILES, flexibase
1.63,3.8,-34.1,2,5,0, 282.145, 4
hi: mol2, SDF, SMILES, flexibase
1.63,2.47,-37.17,1,5,-1, 281.137, 4
44923525
 
#99

PubChem: 61851914
SureChEMBL: SCHEMBL4849389
Yu Chen 1: ZINC01707026
Yu Chen 2: ZINC20177450
Enamine BB Make on Demand: BBV-33562504...6 total

ref: mol2, SDF, SMILES, flexibase
0.87,3.25,-36.68,2,5,0, 203.249, 4
hi: mol2, SDF, SMILES, flexibase
0.87,2.08,-39.03,1,5,-1, 202.241, 4
lo: mol2, SDF, SMILES, flexibase
0.87,3.25,-40.7,3,5,1, 204.257, 4
44923523
 
#100

PubChem: 61851914
SureChEMBL: SCHEMBL4849389
Yu Chen 1: ZINC01707026
Yu Chen 2: ZINC20177450
Enamine BB Make on Demand: BBV-33562504...6 total

ref: mol2, SDF, SMILES, flexibase
0.87,3.25,-36.69,2,5,0, 203.249, 4
hi: mol2, SDF, SMILES, flexibase
0.87,1.97,-37.11,1,5,-1, 202.241, 4
lo: mol2, SDF, SMILES, flexibase
0.87,3.25,-40.72,3,5,1, 204.257, 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 = 728 ) limit 0,100

Smiles were