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Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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82168569
 
#1

BioBlocks BB: ZERO/011194
Vitas-M: STL387810
ChemDB: 7930918
Princeton BioMolecular (Depleted): OSSL_873868
ref: mol2, SDF, SMILES, flexibase
2.09,3.9,-8.9,1,5,0, 311.135, 4
mid: mol2, SDF, SMILES, flexibase
2.09,4.14,-10.15,1,5,0, 311.135, 4
96325954
 
#2

BioBlocks BB: ZERO/011193
ref: mol2, SDF, SMILES, flexibase
2.01,5.55,-22.66,0,7,0, 372.373, 6
96325953
 
#3

BioBlocks BB: ZERO/011193
ref: mol2, SDF, SMILES, flexibase
2.01,5.71,-17.26,0,7,0, 372.373, 6
96325952
 
#4

BioBlocks BB: ZERO/011193
ref: mol2, SDF, SMILES, flexibase
2.01,5.95,-16.9,0,7,0, 372.373, 6
96325951
 
#5

BioBlocks BB: ZERO/011193
ref: mol2, SDF, SMILES, flexibase
2.01,5.8,-22.04,0,7,0, 372.373, 6
96325950
 
#6

BioBlocks BB: ZERO/011192
ref: mol2, SDF, SMILES, flexibase
2.68,5.68,-14.32,1,6,0, 339.347, 5
96325949
 
#7

BioBlocks BB: ZERO/011191
ref: mol2, SDF, SMILES, flexibase
3.58,8.1,-15.62,0,6,0, 390.819, 6
96325948
 
#8

BioBlocks BB: ZERO/011187
ref: mol2, SDF, SMILES, flexibase
1.60,4.03,-34.55,0,7,-1, 219.18, 3
lo: mol2, SDF, SMILES, flexibase
1.60,4.06,-7.21,1,7,0, 220.188, 3
38886544
 
#9

BioBlocks BB: ZERO/011164
Innovapharm BB Make on Demand: BBV-00077934, BBV-00078012
ref: mol2, SDF, SMILES, flexibase
2.00,3.91,-4.58,1,2,0, 136.198, 0

Similar to: 21353677,
96325947
 
#10

BioBlocks BB: ZERO/011160
ref: mol2, SDF, SMILES, flexibase
2.94,5.71,-39.58,0,6,-1, 303.088, 4
lo: mol2, SDF, SMILES, flexibase
1.82,6.3,-12.61,0,6,0, 304.096, 5
96325946
 
#11

BioBlocks BB: ZERO/011150
ref: mol2, SDF, SMILES, flexibase
2.54,4.64,-13.03,0,6,0, 328.32, 5
96325945
 
#12

BioBlocks BB: ZERO/011150
ref: mol2, SDF, SMILES, flexibase
2.54,4.84,-13.35,0,6,0, 328.32, 5
96325944
 
#13

BioBlocks BB: ZERO/011150
ref: mol2, SDF, SMILES, flexibase
2.54,5.15,-11.34,0,6,0, 328.32, 5
96325943
 
#14

BioBlocks BB: ZERO/011150
ref: mol2, SDF, SMILES, flexibase
2.54,4.55,-13.71,0,6,0, 328.32, 5
96325942
 
#15

BioBlocks BB: ZERO/011149
ref: mol2, SDF, SMILES, flexibase
2.72,5.04,-12.01,0,8,0, 404.415, 9
96325941
 
#16

BioBlocks BB: ZERO/011149
ref: mol2, SDF, SMILES, flexibase
2.72,5.02,-12.04,0,8,0, 404.415, 9
96325940
 
#17

BioBlocks BB: ZERO/011148
ref: mol2, SDF, SMILES, flexibase
3.74,7.33,-14.16,0,5,0, 326.348, 5
96325939
 
#18

BioBlocks BB: ZERO/011147
ChEMBL19: CHEMBL2409136
ref: mol2, SDF, SMILES, flexibase
3.01,5.42,-10.61,3,7,0, 355.394, 6
mid: mol2, SDF, SMILES, flexibase
3.01,5.33,-11.52,3,7,0, 355.394, 6
mid: mol2, SDF, SMILES, flexibase
3.01,5.55,-39.86,4,7,1, 356.402, 6
96325938
 
#19

BioBlocks BB: ZERO/011146
ref: mol2, SDF, SMILES, flexibase
2.81,7.09,-14.55,0,5,0, 314.337, 5
96325937
 
#20

BioBlocks BB: ZERO/011145
ref: mol2, SDF, SMILES, flexibase
3.90,8.04,-10.37,0,4,0, 365.223, 6
96325936
 
#21

BioBlocks BB: ZERO/011140
ref: mol2, SDF, SMILES, flexibase
3.00,6.01,-15.41,0,5,0, 300.31, 5
85344433
 
#22

eMolecules: 32444541, 36853861
Molport: MolPort-016-893-127
Ark Pharm Building Blocks: AK-26912
BioBlocks BB: ZERO/011139
Chembo Pharma: KB-71136...15 total

96325935
 
#23

BioBlocks BB: ZERO/011137
ref: mol2, SDF, SMILES, flexibase
1.50,5.43,-15.69,0,4,0, 284.109, 4
96325934
 
#24

BioBlocks BB: ZERO/011135
ref: mol2, SDF, SMILES, flexibase
3.00,6.02,-14.57,0,5,0, 300.31, 5
96325933
 
#25

BioBlocks: A4630/0197948
BioBlocks BB: ZERO/011134
ref: mol2, SDF, SMILES, flexibase
2.95,7.18,-14.78,0,5,0, 316.353, 7
96325932
 
#26

BioBlocks BB: ZERO/011132
ref: mol2, SDF, SMILES, flexibase
2.04,12.11,-9.99,0,1,0, 291.485, 5
lo: mol2, SDF, SMILES, flexibase
2.04,11.39,-22.07,0,1,1, 292.493, 5
lo: mol2, SDF, SMILES, flexibase
2.05,11.58,-25.83,0,1,1, 292.493, 6
96325931
 
#27

BioBlocks BB: ZERO/011131
ref: mol2, SDF, SMILES, flexibase
3.68,8.98,-5.5,0,2,0, 229.323, 2
mid: mol2, SDF, SMILES, flexibase
3.68,8.97,-6.92,0,2,0, 229.323, 2
505368
 
#28

eMolecules: 32202417
AKOS: AKOS002681394
BioBlocks BB: ZERO/011108
Chemical Block BB: ZERO/011108
IBScreen: STOCK7S-12261...18 total

ref: mol2, SDF, SMILES, flexibase
2.07,3.59,-9.49,2,5,0, 238.25, 2
38478116
 
#29

BioBlocks BB: ZERO/011094
Chemical Block BB: ZERO/011094
Life Chemicals: F2130-0165
Life Chemicals Building Blocks: F2130-0165
Molport BB: MolPort-008-727-196...12 total

ref: mol2, SDF, SMILES, flexibase
1.94,6.56,-64.12,1,4,-1, 232.19, 2

Similar to: 39308082, 39340577, 43404199, 43404211, 43404219, ... 10 in total.
32508936
 
#30

eMolecules: 46445369, 46475300
Molport: MolPort-002-945-229
American Custom Chemicals Corp.: CHM0082269
BioBlocks: A4591/0196604
BioBlocks BB: ZERO/011080...20 total

ref: mol2, SDF, SMILES, flexibase
2.41,7.25,-118.23,3,2,2, 222.376, 1
mid: mol2, SDF, SMILES, flexibase
2.41,5.88,-31.18,2,2,1, 221.368, 1
hi: mol2, SDF, SMILES, flexibase
2.41,5.79,-38.14,2,2,1, 221.368, 1

Similar to: 37995406, 37995407,
78496541
 
#31

Alinda Building Blocks: ALBB-021484
BioBlocks: A4591/0196601
BioBlocks BB: ZERO/011077
ChemDiv BuildingBlocks: BB57-3004
Chemical Block: A4591/0196601...10 total

ref: mol2, SDF, SMILES, flexibase
-0.29,3.74,-13.23,3,6,0, 168.156, 3
ref: mol2, SDF, SMILES, flexibase
-0.29,3.1,-12.14,3,6,0, 168.156, 3
13545340
 
#32

eMolecules: 30282497, 4905753
Molport: MolPort-007-988-897, MolPort-002-742-657
AKOS: AKOS005099266, AKOS002337256
BioBlocks: A4045/0172486
BioBlocks BB: ZERO/011063...24 total

ref: mol2, SDF, SMILES, flexibase
2.71,7.09,-10.54,1,5,0, 265.7, 5
ref: mol2, SDF, SMILES, flexibase
2.71,7.32,-12.38,1,5,0, 265.7, 5
hi: mol2, SDF, SMILES, flexibase
2.71,6.95,-43.64,0,5,-1, 264.692, 5
hi: mol2, SDF, SMILES, flexibase
2.71,6.99,-43.69,0,5,-1, 264.692, 5

Similar to: 39281106, 39281108, 39281182, 39281184, 40175841, ... 5 in total.
84587674
 
#33

BioBlocks: A4590/0196566
BioBlocks BB: ZERO/011038
Chemical Block: A4590/0196566
Chemical Block BB: ZERO/011038
TimTec Building Blocks: SBB116032...7 total

19508744
 
#34

eMolecules: 42800572
Molport: MolPort-007-989-136
BioBlocks: A4590/0196550
BioBlocks BB: ZERO/011021
Chembo Pharma: KB-45179...24 total

ref: mol2, SDF, SMILES, flexibase
1.04,5.24,-25.4,1,3,0, 204.616, 0
mid: mol2, SDF, SMILES, flexibase
2.34,4.83,-30.37,0,3,-1, 203.608, 0

Similar to: 32151698,
95618525
 
#35

eMolecules: 42800570
BioBlocks: A4590/0196549
BioBlocks BB: ZERO/011020
Chembo Pharma: KB-71300, KB-45449
Innovapharm: STT-00367007...11 total

66324844
 
#36

eMolecules: 36503888, 36028758
Molport: MolPort-019-906-566, MolPort-019-826-137
Aldrich CPR: CBR01726|ALDRICH
Alinda: IBS-B0017646
Alinda Building Blocks: ALBB-017646...30 total

ref: mol2, SDF, SMILES, flexibase
1.52,2,-3.81,1,3,0, 182.408, 0
ref: mol2, SDF, SMILES, flexibase
1.52,2,-3.9,1,3,0, 182.408, 0
8469968
 
#37

eMolecules: 31497997
Molport: MolPort-007-984-656
AKOS: AKOS002679410
BioBlocks: A4575/0195779
BioBlocks BB: ZERO/010887...19 total

ref: mol2, SDF, SMILES, flexibase
3.21,8.09,-12.09,1,9,0, 356.338, 6
hi: mol2, SDF, SMILES, flexibase
3.21,7.94,-37.08,0,9,-1, 355.33, 6

Similar to: 34925936, 40169531, 40169533, 40169580, 40169589, ... 8 in total.
31990398
 
#38

Molport: MolPort-013-692-061
AK Scientific: V2795
Anward: ANW-41240
Apexmol Building Blocks: AM80897
Ark Pharm Building Blocks: AK-58815...28 total

ref: mol2, SDF, SMILES, flexibase
2.73,5.01,-4.29,1,2,0, 223.073, 1
ref: mol2, SDF, SMILES, flexibase
2.73,4.99,-6.53,1,2,0, 223.073, 1

Similar to: 42415173, 12357684, 185021,
19852839
 
#39

BioBlocks: A4574/0195760
BioBlocks BB: ZERO/010867
ChemDiv BuildingBlocks: BB54-5213
Chemical Block: A4574/0195760
Chemical Block BB: ZERO/010867...6 total

ref: mol2, SDF, SMILES, flexibase
0.60,3.35,-112.93,4,5,2, 279.384, 5
mid: mol2, SDF, SMILES, flexibase
0.60,3.35,-98.9,4,5,2, 279.384, 5
mid: mol2, SDF, SMILES, flexibase
0.60,1.02,-47.91,3,5,1, 278.376, 5

Similar to: 26509404, 26509408, 36946454, 37302194, 61782198, ... 9 in total.
12397092
 
#40

eMolecules: 31215380, 46468883
Molport: MolPort-014-614-528, MolPort-021-802-731
AKOS: AKOS015922522
Aldrich CPR: CBR02117|ALDRICH
Apexmol Building Blocks: AM20080464...48 total

ref: mol2, SDF, SMILES, flexibase
-0.66,-2.24,-6.12,5,4,0, 98.109, 0
ref: mol2, SDF, SMILES, flexibase
-0.66,-2.24,-5.45,5,4,0, 98.109, 0
ref: mol2, SDF, SMILES, flexibase
-1.44,-3.38,-28.63,5,4,1, 99.117, 0
mid: mol2, SDF, SMILES, flexibase
-0.87,-4.71,-45.29,5,4,1, 99.117, 0
mid: mol2, SDF, SMILES, flexibase
-0.66,-2.08,-28.73,6,4,1, 99.117, 0
hi: mol2, SDF, SMILES, flexibase
-1.79,-2.97,-9.24,4,4,0, 98.109, 0
hi: mol2, SDF, SMILES, flexibase
-1.79,-2.95,-11.42,4,4,0, 98.109, 0
lo: mol2, SDF, SMILES, flexibase
-0.87,-4.96,-131.97,6,4,2, 100.125, 0
lo: mol2, SDF, SMILES, flexibase
-0.87,-4.95,-131.95,6,4,2, 100.125, 0

Similar to: 34380554,
40162951
 
#41

eMolecules: 31281091, 32077848, 30281919
Molport: MolPort-007-988-821, MolPort-008-334-310, MolPort-009-095-417
AKOS: AKOS002337291, AKOS005661192
BioBlocks: A4518/0193306
BioBlocks BB: ZERO/010793...30 total

ref: mol2, SDF, SMILES, flexibase
1.91,5,-10.67,3,5,0, 237.266, 2
hi: mol2, SDF, SMILES, flexibase
1.91,4.15,-49.81,2,5,-1, 236.258, 2

Similar to: 40175754, 26507786,
22688521
 
#42

eMolecules: 24658628, 27441112, 31215344
Molport: MolPort-008-351-641
AK Scientific: 1135AC
Alinda Building Blocks: ALBB-012824
Anward: ANW-53908...49 total

ref: mol2, SDF, SMILES, flexibase
-0.84,2.12,-54.26,1,5,-1, 126.095, 1
ref: mol2, SDF, SMILES, flexibase
-0.84,2.13,-41.11,1,5,-1, 126.095, 1

Similar to: 5043739,
40457316
 
#43

eMolecules: 30153370
Molport: MolPort-008-154-243
AK Scientific: W7993
Alinda: IBS-B0012820
Alinda Building Blocks: ALBB-012820...39 total

ref: mol2, SDF, SMILES, flexibase
0.46,1.93,-34.34,0,5,-1, 204.991, 2
ref: mol2, SDF, SMILES, flexibase
0.46,1.93,-34.49,0,5,-1, 204.991, 2
lo: mol2, SDF, SMILES, flexibase
0.46,2.08,-4.8,1,5,0, 205.999, 2
lo: mol2, SDF, SMILES, flexibase
0.46,2.1,-7.39,1,5,0, 205.999, 2
5997167
 
#44

eMolecules: 31291271, 25587996
Molport: MolPort-008-344-540
AKOS: AKOS002337204, AKOS005674160
BioBlocks: A4561/0195078
BioBlocks BB: ZERO/010729...26 total

ref: mol2, SDF, SMILES, flexibase
1.86,3.59,-9.69,2,5,0, 238.25, 2

Similar to: 40169599,
12480747
 
#45

eMolecules: 29807064
Scientific Exchange (make on demand): F-417519
BioBlocks: A4539/0194303
BioBlocks BB: ZERO/010608
ChemDiv BuildingBlocks: BB54-4958...21 total

ref: mol2, SDF, SMILES, flexibase
1.44,6.07,-12.47,1,6,0, 190.162, 2
ref: mol2, SDF, SMILES, flexibase
1.44,6.01,-12.42,1,6,0, 190.162, 2
hi: mol2, SDF, SMILES, flexibase
1.44,5.88,-40.55,0,6,-1, 189.154, 2

Similar to: 40169582,
32220295
 
#46

eMolecules: 29807062
Molport: MolPort-016-731-473
Scientific Exchange (make on demand): F-417518
BioBlocks: A4539/0194302
BioBlocks BB: ZERO/010607...19 total

ref: mol2, SDF, SMILES, flexibase
1.54,4.67,-10.77,1,4,0, 175.191, 2
ref: mol2, SDF, SMILES, flexibase
1.54,4.61,-8.56,1,4,0, 175.191, 2

Similar to: 34978981, 39247893, 40175774, 40175832, ... 4 in total.
26507865
 
#47

eMolecules: 28284374, 25587842
Molport: MolPort-005-953-877
AKOS: AKOS002337194
BioBlocks: A4538/0194253
BioBlocks BB: ZERO/010546...26 total

ref: mol2, SDF, SMILES, flexibase
1.85,3.8,-11.84,1,6,0, 253.265, 3
ref: mol2, SDF, SMILES, flexibase
1.85,3.82,-9.36,1,6,0, 253.265, 3

Similar to: 26507876, 26507880, 40175754, 40175826, ... 4 in total.
26507371
 
#48

eMolecules: 28284372, 25587603
Molport: MolPort-005-953-709
AKOS: AKOS002337192
BioBlocks: A4538/0194252
BioBlocks BB: ZERO/010545...27 total

ref: mol2, SDF, SMILES, flexibase
3.21,6.95,-7.9,1,4,0, 256.696, 2
ref: mol2, SDF, SMILES, flexibase
3.21,6.95,-8.17,1,4,0, 256.696, 2
26507367
 
#49

eMolecules: 28284370, 25587601
Molport: MolPort-005-953-708
AKOS: AKOS002337191
BioBlocks: A4538/0194251
BioBlocks BB: ZERO/010544...27 total

ref: mol2, SDF, SMILES, flexibase
2.61,5.74,-9.41,1,5,0, 252.277, 3
ref: mol2, SDF, SMILES, flexibase
2.61,5.73,-9.06,1,5,0, 252.277, 3

Similar to: 5911191,
9238267
 
#50

ChemMol: 96707829, 44018367
eMolecules: 4858624, 15319460
Molport: MolPort-002-852-855, MolPort-003-836-939
Acorn PharmaTech: ACN-000466
AKOS: AKOS002658160...57 total

ref: mol2, SDF, SMILES, flexibase
0.70,2.77,-8.24,1,3,0, 145.165, 1
ref: mol2, SDF, SMILES, flexibase
0.70,2.69,-6.62,1,3,0, 145.165, 1
lo: mol2, SDF, SMILES, flexibase
0.70,3.02,-35.36,2,3,1, 146.173, 1
95940648
 
#51

eMolecules: 43467750
Molport: MolPort-020-014-349
ACB Blocks: MIX-0347
Acros Organics: 17103
AK Scientific: 0168AB...51 total

5013003
 
#52

ChemMol: 44030582
eMolecules: 45480544, 7502594
Molport: MolPort-015-161-092, MolPort-005-982-631, MolPort-019-877-803
Scientific Exchange: F-332865
AK Scientific: V4455...62 total

ref: mol2, SDF, SMILES, flexibase
0.98,2.85,-6.11,1,2,0, 108.144, 0
ref: mol2, SDF, SMILES, flexibase
0.98,2.83,-5.11,1,2,0, 108.144, 0
18217709
 
#53

eMolecules: 857648, 46474462
Scientific Exchange (make on demand): F-351717
AK Scientific: Z7924, V2412
AKOS: AKOS000345350
Alfa-Aesar: H34355...78 total

ref: mol2, SDF, SMILES, flexibase
2.16,4.55,-5.56,1,2,0, 162.167, 1
mid: mol2, SDF, SMILES, flexibase
2.16,4.6,-6.89,1,2,0, 162.167, 1
78496546
 
#54

BioBlocks BB: ZERO/013008
Chemical Block BB: ZERO/013008
PubChem: 12031278
ref: mol2, SDF, SMILES, flexibase
3.24,8.44,-11.37,0,4,0, 250.294, 5
391885
 
#55

ChemMol: 44007543
eMolecules: 501621
TCM Database @ Taiwan: tcm03_002532
Acros Organics: 11664
AK Scientific: I952...115 total

ref: mol2, SDF, SMILES, flexibase
1.55,6.12,-13.23,0,4,0, 194.186, 4
1532549
 
#56

Acros Organics: 25797
AK Scientific: Y1289
Alfa-Aesar: B21448
BioBlocks BB: ZERO/013003
BioSynth: M-1000...61 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.01,-7.84,5,6,0, 180.156, 1

Similar to: 2545114, 2597049, 3606262, 3830678, 3830679, ... 13 in total.
4097150
 
#57

Acros Organics: 25802
BioBlocks BB: ZERO/013003
BioSynth: M-1000, W-200201
Chemical Block BB: ZERO/013003
J&K Chemical: A01196857...48 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-12.18,-9.24,5,6,0, 180.156, 1

Similar to: 895026, 895055, 895084, 895350, 896165, ... 9 in total.
896169
 
#58

eMolecules: 4793049, 4792250, 901748, 4792815
Molport: MolPort-001-780-232, MolPort-002-513-640
AKOS: AKOS000119941
BioBlocks BB: ZERO/013003
BioSynth: J-200004...240 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-11.46,-8.8,5,6,0, 180.156, 1

Similar to: 3954528, 4090206, 4095659, 4095660, 4097150, ... 29 in total.
3830679
 
#59

ChemMol: 30101057
eMolecules: 4792815, 901748, 525589, 4793049, 4792250
Molport: MolPort-002-513-640, MolPort-001-780-232
TCM Database @ Taiwan: tcm03_005189
Acros Organics: 15060...317 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.26,-8.6,5,6,0, 180.156, 1

Similar to: 1529206, 1532520, 1532549, 1532557, 1532676, ... 8 in total.
5765078
 
#60

Alfa-Aesar: A11493
Anward: ANW-31155
BioBlocks BB: ZERO/013002
Chemical Block BB: ZERO/013002
Labotest: LT00138058...43 total

ref: mol2, SDF, SMILES, flexibase
-1.43,-3.49,-20.17,3,7,0, 242.231, 2

Similar to: 6072455, 6090944, 33802635, 33802636, 33802637, ... 13 in total.
25672
 
#61

ChemMol: 44003267, 1030632, 97800281, 30103504
TCM Database @ Taiwan: tcm03_008421
Acros Organics: 22674
AKOS: AKOS015895360
Alfa-Aesar: A11493...349 total

ref: mol2, SDF, SMILES, flexibase
-1.43,-3.77,-16.41,3,7,0, 242.231, 2

Similar to: 1842580, 2545102, 2572653, 3831529, 5765078, ... 10 in total.
36419632
 
#62

BioBlocks BB: ZERO/011201
ChemBridge BuildingBlocks: 4085381
Enamine Building Blocks: EN300-135170
Innovapharm Building Blocks: BBS-00023767
Synblock: MB07021...7 total

ref: mol2, SDF, SMILES, flexibase
-0.20,-0.37,-45.29,3,3,1, 132.183, 0
hi: mol2, SDF, SMILES, flexibase
-0.20,-0.69,-3.47,2,3,0, 131.175, 0
80724
 
#63

ChemMol: 1203445, 98001693, 44005887, 30113930, 1037467
eMolecules: 516397
Molport: MolPort-000-872-255
Scientific Exchange (make on demand): K-044714
AK Scientific: U105...70 total

ref: mol2, SDF, SMILES, flexibase
1.67,4.99,-17.8,0,5,0, 181.147, 3

Similar to: 36723390,
162618
 
#64

eMolecules: 520484
Molport: MolPort-001-765-299
Scientific Exchange (make on demand): Z-027736
AKOS: AKOS000221676
Alfa-Aesar: L04149...41 total

ref: mol2, SDF, SMILES, flexibase
1.78,5.73,-17.51,0,5,0, 195.174, 3

Similar to: 2580102, 32101372, 36683691,
49474136
 
#65

Scientific Exchange Building Blocks: F-400005
BioBlocks BB: ZERO/011189
Zylexa Pharma BB: ZP-BB-CD017586
Innovapharm BB Make on Demand: BBV-00075522
AKOS BB (make-on-demand): AKOS015866222...6 total

ref: mol2, SDF, SMILES, flexibase
0.52,5.4,-51.07,2,6,0, 205.221, 1
mid: mol2, SDF, SMILES, flexibase
0.06,4.94,-11.19,2,6,0, 205.221, 1
mid: mol2, SDF, SMILES, flexibase
0.06,7.36,-42.46,3,6,1, 206.229, 1
26641076
 
#66

BioBlocks BB: ZERO/011188
ChEMBL12: CHEMBL92316
ChEMBL19: CHEMBL92316
PubChem: 12803687
ref: mol2, SDF, SMILES, flexibase
0.69,-0.82,-41.79,1,5,-1, 178.123, 0
mid: mol2, SDF, SMILES, flexibase
0.69,-2.06,-12.97,2,5,0, 179.131, 0
hi: mol2, SDF, SMILES, flexibase
0.69,-0.04,-91.85,0,5,-2, 177.115, 0
71596577
 
#67

Molport: MolPort-020-174-872
BioBlocks BB: ZERO/011186
Innovapharm: STT-00400141
Innovapharm Building Blocks: BBS-00024306
Molport BB: MolPort-020-174-872...9 total

ref: mol2, SDF, SMILES, flexibase
0.43,1.59,-49.55,4,7,1, 265.293, 5
mid: mol2, SDF, SMILES, flexibase
0.43,1.49,-43.95,3,7,0, 264.285, 5
hi: mol2, SDF, SMILES, flexibase
0.43,1.23,-10.6,3,7,0, 264.285, 5
70916282
 
#68

eMolecules: 48598785
Molport: MolPort-028-951-441
BioBlocks BB: ZERO/011184
Enamine Building Blocks: EN300-154619
Innovapharm: STT-00400263...12 total

ref: mol2, SDF, SMILES, flexibase
0.53,4.19,-38.78,0,6,-1, 217.208, 4
lo: mol2, SDF, SMILES, flexibase
0.53,4.54,-48.3,1,6,0, 218.216, 3
lo: mol2, SDF, SMILES, flexibase
0.53,4.32,-11.3,1,6,0, 218.216, 4
85385641
 
#69

BioBlocks BB: ZERO/011181
EDASA Scientific: BB0263323
Innovapharm: STT-00400264
Innovapharm Building Blocks: BBS-00024415
Princeton BioMolecular Research: OSSL_786786...8 total

ref: mol2, SDF, SMILES, flexibase
1.88,5.28,-41.67,0,6,-1, 246.246, 5
mid: mol2, SDF, SMILES, flexibase
1.88,5.4,-11.01,1,6,0, 247.254, 5
5575597
 
#70

eMolecules: 36517703
Molport: MolPort-019-910-427
AK Scientific: HTS004661
BioBlocks BB: ZERO/011180
ChemBridge BuildingBlocks: 4085350...29 total

ref: mol2, SDF, SMILES, flexibase
-0.30,3.09,-36.45,0,5,-1, 140.122, 3
ref: mol2, SDF, SMILES, flexibase
-0.30,3.06,-36.67,0,5,-1, 140.122, 3
ref: mol2, SDF, SMILES, flexibase
-0.30,3.08,-36.55,0,5,-1, 140.122, 3
mid: mol2, SDF, SMILES, flexibase
-0.29,3.26,-12.04,1,5,0, 141.13, 3

Similar to: 5043739,
85385650
 
#71

eMolecules: 44476466
BioBlocks BB: ZERO/011179
EDASA Scientific: BB0263322
Innovapharm: STT-00400265
Innovapharm Building Blocks: BBS-00024416...8 total

ref: mol2, SDF, SMILES, flexibase
1.45,5.13,-40.55,0,8,-1, 306.298, 7
mid: mol2, SDF, SMILES, flexibase
1.45,5.24,-13.17,1,8,0, 307.306, 7
61843835
 
#72

eMolecules: 49193510
Molport: MolPort-020-174-919
BioBlocks BB: ZERO/011177
Innovapharm: STT-00400142
Innovapharm Building Blocks: BBS-00024307...13 total

ref: mol2, SDF, SMILES, flexibase
0.94,2.51,-44.06,4,4,1, 193.205, 2
mid: mol2, SDF, SMILES, flexibase
0.94,2.38,-39.81,3,4,0, 192.197, 2
64874601
 
#73

eMolecules: 42817449
BioBlocks BB: ZERO/011176
Innovapharm: STT-00400108
Innovapharm Building Blocks: BBS-00024285
Princeton BioMolecular Research: OSSL_786649...8 total

ref: mol2, SDF, SMILES, flexibase
2.29,3.13,-32.73,3,3,1, 209.656, 1
mid: mol2, SDF, SMILES, flexibase
2.29,2.72,-8.05,2,3,0, 208.648, 1
61844071
 
#74

eMolecules: 49193516
Molport: MolPort-020-174-936
BioBlocks BB: ZERO/011175
Enamine Building Blocks: EN300-204911
Innovapharm: STT-00400145...17 total

ref: mol2, SDF, SMILES, flexibase
1.27,3.68,-46.28,4,4,1, 223.687, 3
hi: mol2, SDF, SMILES, flexibase
1.27,3.54,-51.68,3,4,0, 222.679, 3
1689435
 
#75

eMolecules: 36817485
Molport: MolPort-008-422-581
Alinda: IBS-B0022834
Alinda Building Blocks: ALBB-022834
Anward: ANW-71734...40 total

ref: mol2, SDF, SMILES, flexibase
-0.07,-4.74,-53.01,2,4,-1, 99.069, 0
lo: mol2, SDF, SMILES, flexibase
-0.07,-5.54,-9.94,3,4,0, 100.077, 0
34551955
 
#76

Molport: MolPort-027-633-166
Ark Pharm Building Blocks: AK-76296
BioBlocks BB: ZERO/011162
ChemBridge BuildingBlocks: 4023568, 4089947
Fluorochem: 330477...17 total

ref: mol2, SDF, SMILES, flexibase
-0.44,-1.5,-26.56,6,4,1, 113.144, 0
mid: mol2, SDF, SMILES, flexibase
-0.44,-1.64,-6.2,5,4,0, 112.136, 0
4683410
 
#77

eMolecules: 7341214
Molport: MolPort-005-309-278
Scientific Exchange (make on demand): F-395466
AK Scientific: 5334AE
Alinda: IBS-L0134421...27 total

ref: mol2, SDF, SMILES, flexibase
0.66,1.24,-46.07,1,6,-1, 222.176, 2

Similar to: 34458844,
72415086
 
#78

eMolecules: 46468081
Molport: MolPort-028-956-766
Alinda Building Blocks: ALBB-027482
BioBlocks BB: ZERO/011156
Fluorochem: 392362...13 total

ref: mol2, SDF, SMILES, flexibase
1.74,3.12,-48.41,2,7,-1, 256.245, 2
72415085
 
#79

eMolecules: 46468079
Molport: MolPort-028-956-765
Alinda Building Blocks: ALBB-027481
BioBlocks BB: ZERO/011155
Fluorochem: 392361...12 total

ref: mol2, SDF, SMILES, flexibase
2.37,4.34,-45.76,2,6,-1, 260.664, 1
49474141
 
#80

Scientific Exchange Building Blocks: F-400010
BioBlocks BB: ZERO/011153
Zylexa Pharma BB: ZP-BB-CD017591
Innovapharm BB Make on Demand: BBV-00075529, BBV-00082142
PubChem: 24907131...7 total

ref: mol2, SDF, SMILES, flexibase
-0.51,2.93,-38.45,4,5,1, 181.219, 0
hi: mol2, SDF, SMILES, flexibase
-0.51,0.51,-11.02,3,5,0, 180.211, 0
73634517
 
#81

eMolecules: 46465414
Molport: MolPort-027-598-371
BioBlocks BB: ZERO/011144
Mcule: MCULE-5502160840
PBMR Labs Building Blocks: RBK_055431...10 total

ref: mol2, SDF, SMILES, flexibase
2.97,7.72,-42.21,0,6,-1, 313.24, 3
133329
 
#82

ChemMol: 1031880, 30105983, 44004965
eMolecules: 538030
AK Scientific: Z1970
AKOS: AKOS000119352
Alfa-Aesar: A17603...61 total

ref: mol2, SDF, SMILES, flexibase
1.62,8.31,-16.11,0,6,0, 237.211, 6

Similar to: 32190332, 32190334, 33828477, 39233699, 39245573, ... 6 in total.
32603167
 
#83

BioBlocks BB: ZERO/011129
Florida Heterocyclic Compounds: 36755
IBM Patent Data: 136226135, 135778497
PubChem: 22947549, 14047639
SureChEMBL: SCHEMBL6052034...12 total

ref: mol2, SDF, SMILES, flexibase
-1.74,-2.24,-42.14,1,6,-1, 198.183, 1
mid: mol2, SDF, SMILES, flexibase
-1.74,-2.14,-41.22,1,6,-1, 198.183, 1
hi: mol2, SDF, SMILES, flexibase
-1.74,-2.43,-89.83,0,6,-2, 197.175, 1
hi: mol2, SDF, SMILES, flexibase
-1.74,-2.14,-90.34,0,6,-2, 197.175, 1
4237643
 
#84

AKOS: AKOS001476612
BioBlocks: A4630/0197913
BioBlocks BB: ZERO/011127
Combi-Blocks: QA-1429
Molport BB: MolPort-000-148-061...12 total

ref: mol2, SDF, SMILES, flexibase
1.99,0.64,-76.42,0,5,-1, 309.345, 4
4237642
 
#85

Molport: MolPort-000-861-715
AK Scientific: 0256AF
AKOS: AKOS000302629
Asinex: BAS12768828
Asinex Building Blocks: BAS12768828...24 total

ref: mol2, SDF, SMILES, flexibase
0.86,7.17,-76.7,0,5,-1, 260.269, 3

Similar to: 4237641,
4237641
 
#86

Molport: MolPort-000-861-715
AK Scientific: 0256AF
AKOS: AKOS000302629
Asinex: BAS12768828
Asinex Building Blocks: BAS12768828...24 total

ref: mol2, SDF, SMILES, flexibase
0.86,7.17,-69.49,0,5,-1, 260.269, 3

Similar to: 4237642,
39320192
 
#87

AKOS: AKOS015996708
BioBlocks: A4630/0197911
BioBlocks BB: ZERO/011125
Fluorochem: 097809
Molport BB: MolPort-004-961-471...6 total

ref: mol2, SDF, SMILES, flexibase
2.29,10.62,-71.92,0,4,-1, 280.303, 4

Similar to: 4960805, 149792, 13816012, 801575, 6737225, ... 9 in total.
8773585
 
#88

eMolecules: 8324234
Molport: MolPort-000-861-697
AKOS: AKOS001476424
BioBlocks: A4630/0197910
BioBlocks BB: ZERO/011124...14 total

ref: mol2, SDF, SMILES, flexibase
2.63,1.11,-73.61,0,4,-1, 318.711, 3

Similar to: 39320215,
85341716
 
#89

BioBlocks BB: ZERO/011123
Chemical Block BB: ZERO/011123
Princeton BioMolecular Research: OSSL_753342
PubChem: 12340418
ref: mol2, SDF, SMILES, flexibase
0.76,1.67,-3.92,1,6,0, 110.08, 1
mid: mol2, SDF, SMILES, flexibase
0.76,1.62,-8.68,1,6,0, 110.08, 1
mid: mol2, SDF, SMILES, flexibase
0.76,1.45,-31.63,0,6,-1, 109.072, 1
hi: mol2, SDF, SMILES, flexibase
0.76,1.44,-31.64,0,6,-1, 109.072, 1
26463240
 
#90

AKOS: AKOS002676274
BioBlocks BB: ZERO/011121
Chemical Block BB: ZERO/011121
Innovapharm: STT-00400094
Innovapharm Building Blocks: BBS-00024271...10 total

ref: mol2, SDF, SMILES, flexibase
1.75,3.82,-39.9,2,7,-1, 266.62, 2
lo: mol2, SDF, SMILES, flexibase
1.75,4.19,-33.17,3,7,0, 267.628, 2

Similar to: 32004922,
79124119
 
#91

eMolecules: 45985854
Molport: MolPort-023-274-222
Alinda Building Blocks: ALBB-022305
BioBlocks BB: ZERO/011120
ChemDiv BuildingBlocks: BB57-3694...12 total

ref: mol2, SDF, SMILES, flexibase
-1.07,0.93,-48.84,2,6,-1, 154.105, 2
163325
 
#92

ChemMol: 30102281
eMolecules: 1080063
Molport: MolPort-001-826-626
AK Scientific: 7055AD
Aldrich CPR: S839434|ALDRICH...31 total

ref: mol2, SDF, SMILES, flexibase
2.43,0.6,-44.51,0,4,-1, 260.063, 3

Similar to: 39289495, 44199018,
61844084
 
#93

Molport: MolPort-020-174-934
BioBlocks BB: ZERO/011118
Chemical Block BB: ZERO/011118
Innovapharm: STT-00400144
Innovapharm Building Blocks: BBS-00024309...13 total

ref: mol2, SDF, SMILES, flexibase
0.63,2.46,-46.61,4,5,1, 219.268, 4
61843824
 
#94

eMolecules: 42837033
Molport: MolPort-020-176-305
AKOS: AKOS015830664
BioBlocks BB: ZERO/011117
Chemical Block BB: ZERO/011117...15 total

ref: mol2, SDF, SMILES, flexibase
-0.35,0.45,-43.69,3,5,0, 175.195, 2
mid: mol2, SDF, SMILES, flexibase
-0.35,0.62,-53.4,4,5,1, 176.203, 2
hi: mol2, SDF, SMILES, flexibase
-0.35,0.06,-46.98,2,5,-1, 174.187, 2
40227518
 
#95

eMolecules: 30309721
Molport: MolPort-008-010-592
AKOS: AKOS002337491
BioBlocks BB: ZERO/011116
ChemBridge: 9206397...17 total

ref: mol2, SDF, SMILES, flexibase
1.98,-2.13,-11.03,2,6,0, 245.238, 2
mid: mol2, SDF, SMILES, flexibase
1.98,-1.37,-50.76,1,6,-1, 244.23, 2
61844097
 
#96

eMolecules: 49193518
Molport: MolPort-020-174-940
BioBlocks BB: ZERO/011113
Chemical Block BB: ZERO/011113
Innovapharm: STT-00400146...13 total

ref: mol2, SDF, SMILES, flexibase
-1.23,-0.53,-47.8,4,6,1, 191.218, 3
hi: mol2, SDF, SMILES, flexibase
-1.23,-0.7,-55.78,3,6,0, 190.21, 3
61844073
 
#97

eMolecules: 42837027
Molport: MolPort-020-176-302
AKOS: AKOS015830690
BioBlocks BB: ZERO/011112
Chemical Block BB: ZERO/011112...15 total

ref: mol2, SDF, SMILES, flexibase
-0.55,1.34,-46.97,4,5,1, 190.23, 3
mid: mol2, SDF, SMILES, flexibase
-0.55,1.16,-57.13,3,5,0, 189.222, 3
71629143
 
#98

eMolecules: 49193512
Molport: MolPort-020-174-931
BioBlocks BB: ZERO/011111
Chemical Block BB: ZERO/011111
Innovapharm: STT-00400143...12 total

ref: mol2, SDF, SMILES, flexibase
0.23,2.3,-51.77,4,7,1, 279.32, 6
64874533
 
#99

eMolecules: 42817289
BioBlocks BB: ZERO/011109
Chemical Block BB: ZERO/011109
Innovapharm: STT-00400106
Innovapharm Building Blocks: BBS-00024283...10 total

ref: mol2, SDF, SMILES, flexibase
2.00,4.41,-31.14,0,7,-1, 230.159, 1
63772284
 
#100

eMolecules: 43028190
Molport: MolPort-008-266-618
BioBlocks BB: ZERO/011103
Chemical Block BB: ZERO/011103
Mcule: MCULE-9735156326...13 total

ref: mol2, SDF, SMILES, flexibase
1.73,1.58,-47.77,3,4,-1, 186.574, 1

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 = 332 ) limit 0,100

Smiles were