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

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82511688
 
#1

PubChem: 63664049
Yu Chen 1: ZINC20206155
Enamine BB Make on Demand: BBV-37726729
ref: mol2, SDF, SMILES, flexibase
0.33,0.66,-33.16,1,6,-1, 216.652, 4
lo: mol2, SDF, SMILES, flexibase
0.33,0.81,-9.81,2,6,0, 217.66, 4
78914740
 
#2

Mcule: MCULE-9113054054
UORSY: PB1175084043
Yu Chen 1: ZINC72072145
Mcule Make-on-demand: MCULE-9113054054
ref: mol2, SDF, SMILES, flexibase
1.53,5.69,-43.07,0,6,-1, 272.332, 5
lo: mol2, SDF, SMILES, flexibase
1.53,5.84,-16.43,1,6,0, 273.34, 5
lo: mol2, SDF, SMILES, flexibase
1.53,5.69,-11.18,1,6,0, 273.34, 5
87391620
 
#3

Yu Chen 1: ZINC00164978
Enamine BB Make on Demand: BBV-42925612
ref: mol2, SDF, SMILES, flexibase
1.92,3.32,-40.42,0,5,-1, 222.297, 3
lo: mol2, SDF, SMILES, flexibase
1.92,3.46,-12.83,1,5,0, 223.305, 3
lo: mol2, SDF, SMILES, flexibase
1.92,3.31,-7.47,1,5,0, 223.305, 3
41258903
 
#4

Yu Chen 1: ZINC03122412
ref: mol2, SDF, SMILES, flexibase
2.67,5.14,-39.6,0,5,-1, 231.279, 4
lo: mol2, SDF, SMILES, flexibase
2.67,5.38,-6.9,1,5,0, 232.287, 4

Similar to: 41231139,
41297564
 
#5

Yu Chen 1: ZINC03223891
ref: mol2, SDF, SMILES, flexibase
2.92,5.47,-36.38,0,5,-1, 245.306, 5
lo: mol2, SDF, SMILES, flexibase
2.92,5.61,-9.25,1,5,0, 246.314, 5
41258907
 
#6

PubChem: 57970363
SureChEMBL: SCHEMBL13624063
Yu Chen 1: ZINC02510194
ref: mol2, SDF, SMILES, flexibase
2.71,4.76,-38.67,0,5,-1, 231.279, 4
lo: mol2, SDF, SMILES, flexibase
2.71,5.01,-7.04,1,5,0, 232.287, 4

Similar to: 41231143,
19729473
 
#7

PubChem: 61150724, 28297243
Yu Chen 1: ZINC20175321
Enamine BB Make on Demand: BBV-32459775
UORSY BB Make-on-demand: BBV-32459775
ref: mol2, SDF, SMILES, flexibase
2.02,2.99,-40.82,3,5,0, 231.303, 3
hi: mol2, SDF, SMILES, flexibase
2.02,2.73,-39.44,2,5,-1, 230.295, 3
lo: mol2, SDF, SMILES, flexibase
2.02,3.13,-62.27,4,5,1, 232.311, 3
19729474
 
#8

PubChem: 61150724, 28297245
Yu Chen 1: ZINC20175321
Enamine BB Make on Demand: BBV-32459775
UORSY BB Make-on-demand: BBV-32459775
ref: mol2, SDF, SMILES, flexibase
2.02,3.13,-40.67,3,5,0, 231.303, 3
hi: mol2, SDF, SMILES, flexibase
2.02,2.8,-36.34,2,5,-1, 230.295, 3
lo: mol2, SDF, SMILES, flexibase
2.02,3.25,-54.93,4,5,1, 232.311, 3
44929427
 
#9

Otava (Virtual): 4520432
PubChem: 61855349
Yu Chen 1: ZINC02745037
Enamine BB Make on Demand: BBV-33564901
UORSY BB Make-on-demand: BBV-33564901...5 total

ref: mol2, SDF, SMILES, flexibase
1.65,3.58,-36.44,1,6,-1, 258.305, 4
lo: mol2, SDF, SMILES, flexibase
1.65,3.73,-10.67,2,6,0, 259.313, 4
14806906
 
#10

eMolecules: 722800
Ark Pharm Building Blocks: AK-56362
Chembo Pharma: KB-196489
FineTech: FT-0619899
Maybridge: SPB01120...20 total

ref: mol2, SDF, SMILES, flexibase
3.07,5.17,-40.41,0,4,-1, 201.253, 2

Similar to: 42191859, 12410188,
71536026
 
#11

Yu Chen 1: ZINC36200045
ref: mol2, SDF, SMILES, flexibase
3.06,4.77,-46.17,0,5,-1, 231.279, 3
lo: mol2, SDF, SMILES, flexibase
3.06,4.96,-7.57,1,5,0, 232.287, 3
20272714
 
#12

Molport BB: MolPort-008-421-773
Yu Chen 1: ZINC32498048
ref: mol2, SDF, SMILES, flexibase
1.52,2.31,-55.09,1,6,-1, 218.24, 2
19203502
 
#13

Mcule: MCULE-6612380294
TimTec: ST50451981
ChemDB: 4259576
Labotest BB (depleted): LT00239209
PubChem: 3853694...9 total

ref: mol2, SDF, SMILES, flexibase
3.06,4.89,-40.67,0,5,-1, 231.279, 3
lo: mol2, SDF, SMILES, flexibase
3.06,4.92,-8.35,1,5,0, 232.287, 3

Similar to: 5379867,
84442425
 
#14

Yu Chen 1: ZINC02507898
ref: mol2, SDF, SMILES, flexibase
0.50,1.73,-48.16,3,5,1, 170.24, 4
mid: mol2, SDF, SMILES, flexibase
0.50,1.6,-44.76,2,5,0, 169.232, 4
71520531
 
#15

PubChem: 58740456
Yu Chen 1: ZINC02576149
ref: mol2, SDF, SMILES, flexibase
2.61,4.01,-39.44,0,5,-1, 217.252, 3
lo: mol2, SDF, SMILES, flexibase
2.61,4.02,-6.11,1,5,0, 218.26, 3
95114277
 
#16

Yu Chen 1: ZINC01529076
ref: mol2, SDF, SMILES, flexibase
0.70,1.71,-36.01,0,5,-1, 169.208, 4
mid: mol2, SDF, SMILES, flexibase
0.70,1.85,-7.94,1,5,0, 170.216, 4
lo: mol2, SDF, SMILES, flexibase
0.70,1.71,-5.07,1,5,0, 170.216, 4
94755559
 
#17

Yu Chen 1: ZINC01704876
ref: mol2, SDF, SMILES, flexibase
2.72,5.57,-37.03,0,6,-1, 245.262, 4
lo: mol2, SDF, SMILES, flexibase
2.72,5.71,-9.6,1,6,0, 246.27, 4
83501969
 
#18

Molport: MolPort-026-683-988
Angene Building Blocks: AGN-PC-0O41AA
Combi-Blocks: AN-3320
Molport BB: MolPort-026-683-988
Ryan Scientific BB: 077-28950...10 total

ref: mol2, SDF, SMILES, flexibase
2.23,3.11,-49.35,1,7,-1, 260.277, 4
lo: mol2, SDF, SMILES, flexibase
2.23,3.2,-14.38,2,7,0, 261.285, 4
39091278
 
#19

eMolecules: 38629950
Molport: MolPort-004-784-823
Alinda Building Blocks: ALBB-027958
Chembo Pharma: KB-285238
Chemstep: 51594...12 total

ref: mol2, SDF, SMILES, flexibase
-0.05,-0.43,-34.42,1,7,-1, 198.206, 4
lo: mol2, SDF, SMILES, flexibase
-0.05,-0.29,-9.43,2,7,0, 199.214, 4
82014151
 
#20

IBM Patent Data: 136106820
SureChEMBL: SCHEMBL6672831
Yu Chen 1: ZINC02560674
ref: mol2, SDF, SMILES, flexibase
-0.07,1.35,-100.43,1,9,-2, 255.234, 6
lo: mol2, SDF, SMILES, flexibase
-0.07,2.07,-48.5,2,9,-1, 256.242, 6
lo: mol2, SDF, SMILES, flexibase
-0.07,1.42,-49.09,2,9,-1, 256.242, 6
82014150
 
#21

IBM Patent Data: 136106820
SureChEMBL: SCHEMBL6672831
Yu Chen 1: ZINC02560674
ref: mol2, SDF, SMILES, flexibase
-0.07,1.41,-99.98,1,9,-2, 255.234, 6
lo: mol2, SDF, SMILES, flexibase
-0.07,1.48,-51.13,2,9,-1, 256.242, 6
lo: mol2, SDF, SMILES, flexibase
-0.07,1.34,-50.37,2,9,-1, 256.242, 6
9470346
 
#22

PubChem: 20805643, 25224102
Yu Chen 1: ZINC02154128
ref: mol2, SDF, SMILES, flexibase
1.73,3.31,-44.43,1,7,-1, 274.304, 5
lo: mol2, SDF, SMILES, flexibase
1.73,3.31,-8.59,2,7,0, 275.312, 5
59130712
 
#23

PubChem: 25224105, 67003989
SureChEMBL: SCHEMBL1357634
Yu Chen 1: ZINC00404033
ref: mol2, SDF, SMILES, flexibase
0.78,2.71,-48.77,0,7,-1, 238.271, 3
lo: mol2, SDF, SMILES, flexibase
0.78,2.7,-10.85,1,7,0, 239.279, 3
34219002
 
#24

ChemMol: 51502519
Ark Pharm Building Blocks: AK137114
Chembo Pharma: KB-69747
Synblock: AB72738
Synchem UG and Co KG: jo001...8 total

ref: mol2, SDF, SMILES, flexibase
0.79,3.58,-41.3,0,7,-1, 252.298, 3
mid: mol2, SDF, SMILES, flexibase
0.79,3.79,-11.72,1,7,0, 253.306, 3
34219001
 
#25

ChemMol: 51502519
Ark Pharm Building Blocks: AK137114
Chembo Pharma: KB-69747
Synblock: AB72738
Synchem UG and Co KG: jo001...8 total

ref: mol2, SDF, SMILES, flexibase
0.79,3.56,-41.28,0,7,-1, 252.298, 3
mid: mol2, SDF, SMILES, flexibase
0.79,3.77,-11.7,1,7,0, 253.306, 3
79069514
 
#26

ChemMol: 44029658
AK Scientific: 3063AA
Ark Pharm Building Blocks: AK110691
BePharm Building Blocks: B240608
Chembo Pharma: KB-260371...11 total

ref: mol2, SDF, SMILES, flexibase
0.52,2.74,-40.79,0,7,-1, 238.271, 3
lo: mol2, SDF, SMILES, flexibase
0.52,2.74,-10.47,1,7,0, 239.279, 3
79069510
 
#27

ChemMol: 44029658
AK Scientific: 3063AA
Ark Pharm Building Blocks: AK110691
BePharm Building Blocks: B240608
Chembo Pharma: KB-260371...9 total

ref: mol2, SDF, SMILES, flexibase
0.52,2.77,-38.92,0,7,-1, 238.271, 3
lo: mol2, SDF, SMILES, flexibase
0.52,2.75,-9.28,1,7,0, 239.279, 3
91301732
 
#28

Ark Pharm Building Blocks: AK127278
Chembo Pharma: KB-260370
Molport BB: MolPort-027-947-211
Yu Chen 1: ZINC12359520
ref: mol2, SDF, SMILES, flexibase
0.25,2.07,-36.09,0,7,-1, 224.244, 3
lo: mol2, SDF, SMILES, flexibase
0.25,2.07,-9.14,1,7,0, 225.252, 3
59545587
 
#29

PubChem: 20264825
SureChEMBL: SCHEMBL10942193
Yu Chen 1: ZINC01587814
ref: mol2, SDF, SMILES, flexibase
0.58,2.4,-41.57,0,6,-1, 183.191, 4
84426939
 
#30

PubChem: 59000178
SureChEMBL: SCHEMBL14365548
Yu Chen 1: ZINC19872689
ref: mol2, SDF, SMILES, flexibase
0.10,0.89,-32.09,2,5,0, 155.205, 3
hi: mol2, SDF, SMILES, flexibase
0.10,-0.36,-36.5,1,5,-1, 154.197, 3
70243126
 
#31

PubChem: 60659735
Yu Chen 1: ZINC06313424
Enamine BB Make on Demand: BBV-39262181
UORSY BB Make-on-demand: BBV-39262181
ref: mol2, SDF, SMILES, flexibase
1.75,3.31,-40.53,1,6,-1, 244.278, 3
lo: mol2, SDF, SMILES, flexibase
1.75,3.45,-11.53,2,6,0, 245.286, 3
95114062
 
#32

SureChEMBL: SCHEMBL14200517
Yu Chen 1: ZINC40493695
ref: mol2, SDF, SMILES, flexibase
0.67,2.86,-51.05,3,5,1, 184.267, 5
mid: mol2, SDF, SMILES, flexibase
0.67,2.72,-45.38,2,5,0, 183.259, 5
49255245
 
#33

PubChem: 58201786
Yu Chen 1: ZINC39259714
Enamine BB Make on Demand: BBV-32915637
UORSY BB Make-on-demand: BBV-32915637
ref: mol2, SDF, SMILES, flexibase
1.51,3,-36.99,0,4,-1, 153.209, 3
lo: mol2, SDF, SMILES, flexibase
1.51,3,-4.61,1,4,0, 154.217, 3
95114035
 
#34

Yu Chen 1: ZINC02528068
ref: mol2, SDF, SMILES, flexibase
2.10,4.73,-46.03,3,5,1, 226.348, 6
mid: mol2, SDF, SMILES, flexibase
2.10,4.59,-40.59,2,5,0, 225.34, 6
20495842
 
#35

Otava (Virtual): 4520722
Yu Chen 1: ZINC00311179
ref: mol2, SDF, SMILES, flexibase
2.49,4.39,-55.29,1,6,-1, 258.305, 4
lo: mol2, SDF, SMILES, flexibase
2.49,4.52,-14.07,2,6,0, 259.313, 4

Similar to: 37013770, 37013771, 37044781, 37044782, 37044793, ... 7 in total.
74803957
 
#36

Otava (Virtual): 4520593
Yu Chen 1: ZINC04387436
ref: mol2, SDF, SMILES, flexibase
2.52,4.47,-45,1,6,-1, 258.305, 4
lo: mol2, SDF, SMILES, flexibase
2.52,4.56,-13.25,2,6,0, 259.313, 4
44929303
 
#37

PubChem: 61854737
Yu Chen 1: ZINC05496066
Enamine BB Make on Demand: BBV-33564782
UORSY BB Make-on-demand: BBV-33564782
ref: mol2, SDF, SMILES, flexibase
0.21,0.84,-34.83,1,6,-1, 196.234, 4
lo: mol2, SDF, SMILES, flexibase
0.21,0.98,-9.75,2,6,0, 197.242, 4
34155547
 
#38

PubChem: 59811501, 13788758
SureChEMBL: SCHEMBL3652736
Yu Chen 1: ZINC01587819
Enamine BB Make on Demand: BBV-38079612
ref: mol2, SDF, SMILES, flexibase
1.24,2,-37.62,0,4,-1, 139.182, 2
lo: mol2, SDF, SMILES, flexibase
1.24,2.42,-8.28,1,4,0, 140.19, 2
lo: mol2, SDF, SMILES, flexibase
1.24,2.01,-4.75,1,4,0, 140.19, 2
83781236
 
#39

PubChem: 65400595
Yu Chen 1: ZINC37245597
Enamine BB Make on Demand: BBV-40119609
UORSY BB Make-on-demand: BBV-40119609
ref: mol2, SDF, SMILES, flexibase
2.34,4.88,-37.99,0,4,-1, 207.301, 2
mid: mol2, SDF, SMILES, flexibase
2.34,5.1,-6.91,1,4,0, 208.309, 2
lo: mol2, SDF, SMILES, flexibase
2.34,4.88,-4.27,1,4,0, 208.309, 2
41052017
 
#40

Yu Chen 1: ZINC34518791
Enamine BB Make on Demand: BBV-32663949
UORSY BB Make-on-demand: BBV-32663949
ref: mol2, SDF, SMILES, flexibase
-1.45,-0.67,-41.02,3,5,0, 155.205, 2
lo: mol2, SDF, SMILES, flexibase
-1.45,-0.34,-51.74,4,5,1, 156.213, 2
41052016
 
#41

Yu Chen 1: ZINC34518791
Enamine BB Make on Demand: BBV-32663949
UORSY BB Make-on-demand: BBV-32663949
ref: mol2, SDF, SMILES, flexibase
-1.45,-0.68,-41,3,5,0, 155.205, 2
lo: mol2, SDF, SMILES, flexibase
-1.45,-0.16,-57.73,4,5,1, 156.213, 2
20495797
 
#42

Otava (Virtual): 4520668
Yu Chen 1: ZINC02663305
Enamine BB Make on Demand: BBV-39249966
UORSY BB Make-on-demand: BBV-39249966
ref: mol2, SDF, SMILES, flexibase
2.22,3.75,-56.48,1,6,-1, 244.278, 3
lo: mol2, SDF, SMILES, flexibase
2.22,3.88,-14.45,2,6,0, 245.286, 3

Similar to: 37044785, 37044796, 37102028, 37102087, 37102147, ... 8 in total.
74803905
 
#43

Otava (Virtual): 4520539
Yu Chen 1: ZINC05726570
ref: mol2, SDF, SMILES, flexibase
2.25,3.81,-45.16,1,6,-1, 244.278, 3
lo: mol2, SDF, SMILES, flexibase
2.25,3.9,-14.01,2,6,0, 245.286, 3
44927075
 
#44

PubChem: 59233857
SureChEMBL: SCHEMBL10265493
Yu Chen 1: ZINC37489162
Enamine BB Make on Demand: BBV-39143818
UORSY BB Make-on-demand: BBV-39143818...5 total

ref: mol2, SDF, SMILES, flexibase
0.27,0.18,-35.66,1,6,-1, 182.207, 3
lo: mol2, SDF, SMILES, flexibase
0.27,0.33,-10.13,2,6,0, 183.215, 3
95113725
 
#45

Yu Chen 1: ZINC20180931
ref: mol2, SDF, SMILES, flexibase
0.48,1.79,-41.11,0,7,-1, 265.341, 4
mid: mol2, SDF, SMILES, flexibase
0.48,4.04,-52.91,1,7,0, 266.349, 4
20074831
 
#46

eMolecules: 24488276
Molport: MolPort-005-693-400
Enamine Building Blocks: EN300-39385
Molport BB: MolPort-004-409-550
Ryan Scientific BB: 000-30328...16 total

ref: mol2, SDF, SMILES, flexibase
1.06,1.53,-38.11,0,4,-1, 125.155, 1
lo: mol2, SDF, SMILES, flexibase
1.06,1.55,-7.08,1,4,0, 126.163, 1
15774447
 
#47

Florida Heterocyclic Compounds: 19921
ChemDB: 4676756
PubChem: 26790203, 3405186
Yu Chen 1: ZINC05283829
ref: mol2, SDF, SMILES, flexibase
1.18,2.35,-49.3,0,7,-1, 228.239, 2

Similar to: 6615799,
15774449
 
#48

Florida Heterocyclic Compounds: 19923
ChemDB: 4676758
PubChem: 26790204, 3405188
SureChEMBL: SCHEMBL2816468
Yu Chen 1: ZINC02144346...9 total

ref: mol2, SDF, SMILES, flexibase
1.74,4.19,-39.58,0,4,-1, 187.226, 2

Similar to: 26517036, 6615796,
42191875
 
#49

PubChem: 61369512
Yu Chen 1: ZINC20282382
Enamine BB Make on Demand: BBV-32794675
UORSY BB Make-on-demand: BBV-32794675
ref: mol2, SDF, SMILES, flexibase
0.82,2.12,-40.81,2,5,-1, 202.241, 2
lo: mol2, SDF, SMILES, flexibase
0.82,2.21,-9.73,3,5,0, 203.249, 2

Similar to: 6658049,
86070823
 
#50

Yu Chen 1: ZINC39249422
Enamine BB Make on Demand: BBV-41856636
UORSY BB Make-on-demand: BBV-41856636
ref: mol2, SDF, SMILES, flexibase
0.12,-0.17,-39.78,0,5,-1, 141.154, 2
lo: mol2, SDF, SMILES, flexibase
0.12,-0.07,-6.25,1,5,0, 142.162, 2
lo: mol2, SDF, SMILES, flexibase
0.12,-0.17,-6.39,1,5,0, 142.162, 2
63110935
 
#51

Molport: MolPort-016-578-957
Key Organics Building Blocks: NE-0207
KeyOrganics: NE-0207
Matrix Scientific: 058621
Molport BB: MolPort-016-578-957...10 total

ref: mol2, SDF, SMILES, flexibase
1.36,2.49,-34.68,1,7,-1, 260.277, 5
lo: mol2, SDF, SMILES, flexibase
1.36,2.49,-7.03,2,7,0, 261.285, 5
70996068
 
#52

PubChem: 63343514
Yu Chen 1: ZINC19428774
Enamine BB Make on Demand: BBV-37216965
UORSY BB Make-on-demand: BBV-37216965
ref: mol2, SDF, SMILES, flexibase
-0.54,-0.86,-57.83,2,6,0, 196.258, 2
hi: mol2, SDF, SMILES, flexibase
-0.54,-2.21,-38.73,1,6,-1, 195.25, 2
lo: mol2, SDF, SMILES, flexibase
-0.54,-0.87,-41.02,3,6,1, 197.266, 2
40397103
 
#53

Molport: MolPort-012-214-430
Enamine Building Blocks: EN300-91243
Molport BB: MolPort-012-214-430
Ryan Scientific BB: 047-70246
PubChem: 54595578...9 total

ref: mol2, SDF, SMILES, flexibase
-0.45,-1.8,-40.5,3,5,0, 127.151, 1
hi: mol2, SDF, SMILES, flexibase
-0.45,-2.04,-34.56,2,5,-1, 126.143, 1
lo: mol2, SDF, SMILES, flexibase
-0.45,-1.81,-41.62,4,5,1, 128.159, 1
95115620
 
#54

Yu Chen 1: ZINC78316301
ref: mol2, SDF, SMILES, flexibase
2.28,4.27,-46.27,2,7,-1, 287.347, 5
lo: mol2, SDF, SMILES, flexibase
2.28,4.12,-16.61,3,7,0, 288.355, 5
lo: mol2, SDF, SMILES, flexibase
2.28,4.26,-13.32,3,7,0, 288.355, 5
95115619
 
#55

Yu Chen 1: ZINC78316301
ref: mol2, SDF, SMILES, flexibase
2.28,3.96,-45.97,2,7,-1, 287.347, 5
lo: mol2, SDF, SMILES, flexibase
2.28,4.41,-16.8,3,7,0, 288.355, 5
lo: mol2, SDF, SMILES, flexibase
2.28,3.95,-13.12,3,7,0, 288.355, 5
80052081
 
#56

Yu Chen 1: ZINC12904835
ref: mol2, SDF, SMILES, flexibase
0.96,3.48,-57.91,1,8,-1, 282.287, 4
lo: mol2, SDF, SMILES, flexibase
0.96,3.55,-22.18,2,8,0, 283.295, 4
80052078
 
#57

Yu Chen 1: ZINC12904835
ref: mol2, SDF, SMILES, flexibase
0.96,3.47,-60.35,1,8,-1, 282.287, 4
lo: mol2, SDF, SMILES, flexibase
0.96,3.57,-23.7,2,8,0, 283.295, 4
74271924
 
#58

Yu Chen 1: ZINC19847089
ref: mol2, SDF, SMILES, flexibase
0.57,5.53,-66.53,2,8,0, 283.295, 4
mid: mol2, SDF, SMILES, flexibase
0.57,4.71,-60.09,1,8,-1, 282.287, 4
lo: mol2, SDF, SMILES, flexibase
0.57,5.53,-42.56,3,8,1, 284.303, 4
74271920
 
#59

Yu Chen 1: ZINC19847089
ref: mol2, SDF, SMILES, flexibase
0.57,5.55,-67.73,2,8,0, 283.295, 4
mid: mol2, SDF, SMILES, flexibase
0.57,4.72,-60.55,1,8,-1, 282.287, 4
lo: mol2, SDF, SMILES, flexibase
0.57,5.55,-43,3,8,1, 284.303, 4
37013765
 
#60

PubChem: 43701384
Yu Chen 1: ZINC03316874
Enamine BB Make on Demand: BBV-27174935
UORSY BB Make-on-demand: BBV-27174935
ref: mol2, SDF, SMILES, flexibase
1.49,3.07,-53.39,1,6,-1, 250.669, 3
lo: mol2, SDF, SMILES, flexibase
1.49,3.15,-17.67,2,6,0, 251.677, 3

Similar to: 6730733,
37013764
 
#61

PubChem: 43701384
Yu Chen 1: ZINC03316874
Enamine BB Make on Demand: BBV-27174935
UORSY BB Make-on-demand: BBV-27174935
ref: mol2, SDF, SMILES, flexibase
1.49,3.07,-53.26,1,6,-1, 250.669, 3
lo: mol2, SDF, SMILES, flexibase
1.49,3.15,-17.62,2,6,0, 251.677, 3

Similar to: 6730733,
78735378
 
#62

Yu Chen 1: ZINC78665815
ref: mol2, SDF, SMILES, flexibase
0.61,3.82,-63.27,2,7,0, 274.328, 5
hi: mol2, SDF, SMILES, flexibase
0.61,1.47,-41.95,1,7,-1, 273.32, 5
lo: mol2, SDF, SMILES, flexibase
0.61,3.91,-43.85,3,7,1, 275.336, 5
lo: mol2, SDF, SMILES, flexibase
0.61,3.82,-40.32,3,7,1, 275.336, 5
44929198
 
#63

PubChem: 61856128
Yu Chen 1: ZINC05671398
Enamine BB Make on Demand: BBV-33564692
UORSY BB Make-on-demand: BBV-33564692
ref: mol2, SDF, SMILES, flexibase
0.28,2.41,-38.06,1,7,-1, 246.25, 5
lo: mol2, SDF, SMILES, flexibase
0.28,2.55,-14.5,2,7,0, 247.258, 5
44929197
 
#64

PubChem: 61856128
Yu Chen 1: ZINC05671398
Enamine BB Make on Demand: BBV-33564692
UORSY BB Make-on-demand: BBV-33564692
ref: mol2, SDF, SMILES, flexibase
0.28,2.41,-38.08,1,7,-1, 246.25, 5
lo: mol2, SDF, SMILES, flexibase
0.28,2.55,-14.63,2,7,0, 247.258, 5
44928186
 
#65

PubChem: 61854494
Yu Chen 1: ZINC51018314
Enamine BB Make on Demand: BBV-33564029
UORSY BB Make-on-demand: BBV-33564029
ref: mol2, SDF, SMILES, flexibase
0.93,2.93,-36.97,1,7,-1, 280.695, 5
lo: mol2, SDF, SMILES, flexibase
0.93,3.07,-13.3,2,7,0, 281.703, 5
44928185
 
#66

PubChem: 61854494
Yu Chen 1: ZINC51018314
Enamine BB Make on Demand: BBV-33564029
UORSY BB Make-on-demand: BBV-33564029
ref: mol2, SDF, SMILES, flexibase
0.93,2.93,-37.81,1,7,-1, 280.695, 5
lo: mol2, SDF, SMILES, flexibase
0.93,3.07,-15.48,2,7,0, 281.703, 5
44931105
 
#67

PubChem: 61854226
Yu Chen 1: ZINC20206473
Enamine BB Make on Demand: BBV-33565909
UORSY BB Make-on-demand: BBV-33565909
ref: mol2, SDF, SMILES, flexibase
-0.80,-0.57,-34.7,1,6,-1, 188.598, 3
lo: mol2, SDF, SMILES, flexibase
-0.80,-0.42,-10.78,2,6,0, 189.606, 3
44931104
 
#68

PubChem: 61854226
Yu Chen 1: ZINC20206473
Enamine BB Make on Demand: BBV-33565909
UORSY BB Make-on-demand: BBV-33565909
ref: mol2, SDF, SMILES, flexibase
-0.80,-0.57,-34.7,1,6,-1, 188.598, 3
lo: mol2, SDF, SMILES, flexibase
-0.80,-0.42,-11.69,2,6,0, 189.606, 3
5373112
 
#69

Florida Heterocyclic Compounds: 19022
ChemDB: 4676062
PubChem: 3800511, 40530825
Yu Chen 1: ZINC05362307
ref: mol2, SDF, SMILES, flexibase
0.73,1.64,-45.13,0,7,-1, 214.212, 2

Similar to: 5368511,
5368511
 
#70

Florida Heterocyclic Compounds: 19022
ChemDB: 4676062
PubChem: 3800511, 40530300
Yu Chen 1: ZINC05362307
ref: mol2, SDF, SMILES, flexibase
0.73,1.64,-45.15,0,7,-1, 214.212, 2

Similar to: 5373112,
44923525
 
#71

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
 
#72

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
44887798
 
#73

PubChem: 61852266
Yu Chen 1: ZINC01609678
Yu Chen 2: ZINC20177488
Enamine BB Make on Demand: BBV-33562038
UORSY BB Make-on-demand: BBV-33562038...5 total

ref: mol2, SDF, SMILES, flexibase
0.76,1.91,-43.57,2,7,0, 247.258, 4
hi: mol2, SDF, SMILES, flexibase
0.76,0.74,-42.54,1,7,-1, 246.25, 4
lo: mol2, SDF, SMILES, flexibase
0.76,1.91,-48.51,3,7,1, 248.266, 4
44887796
 
#74

PubChem: 61852266
Yu Chen 1: ZINC01609678
Yu Chen 2: ZINC20177488
Enamine BB Make on Demand: BBV-33562038
UORSY BB Make-on-demand: BBV-33562038...5 total

ref: mol2, SDF, SMILES, flexibase
0.76,1.91,-43.38,2,7,0, 247.258, 4
hi: mol2, SDF, SMILES, flexibase
0.76,0.64,-39.16,1,7,-1, 246.25, 4
lo: mol2, SDF, SMILES, flexibase
0.76,1.91,-48.73,3,7,1, 248.266, 4
86573833
 
#75

PubChem: 70554426
SureChEMBL: SCHEMBL11287617
Yu Chen 1: ZINC02382892
Enamine BB Make on Demand: BBV-42259028
ref: mol2, SDF, SMILES, flexibase
-0.33,-0.55,-38.67,0,5,-1, 127.127, 2
lo: mol2, SDF, SMILES, flexibase
-0.33,-0.56,-6.8,1,5,0, 128.135, 2
lo: mol2, SDF, SMILES, flexibase
-0.33,-0.41,-10.08,1,5,0, 128.135, 2
86573832
 
#76

PubChem: 70554426
SureChEMBL: SCHEMBL11287617
Yu Chen 1: ZINC02382892
Enamine BB Make on Demand: BBV-42259028
ref: mol2, SDF, SMILES, flexibase
-0.33,-0.55,-38.66,0,5,-1, 127.127, 2
lo: mol2, SDF, SMILES, flexibase
-0.33,-0.56,-6.82,1,5,0, 128.135, 2
lo: mol2, SDF, SMILES, flexibase
-0.33,-0.28,-6.56,1,5,0, 128.135, 2
44888305
 
#77

PubChem: 61853231
Yu Chen 1: ZINC78874491
Enamine BB Make on Demand: BBV-33562149
UORSY BB Make-on-demand: BBV-33562149
ref: mol2, SDF, SMILES, flexibase
1.47,2.59,-32.86,2,7,0, 277.328, 6
hi: mol2, SDF, SMILES, flexibase
1.47,1.67,-38.19,1,7,-1, 276.32, 6
lo: mol2, SDF, SMILES, flexibase
1.47,2.84,-46.53,3,7,1, 278.336, 6
44888303
 
#78

PubChem: 61853231
Yu Chen 1: ZINC78874491
Enamine BB Make on Demand: BBV-33562149
UORSY BB Make-on-demand: BBV-33562149
ref: mol2, SDF, SMILES, flexibase
1.47,2.38,-40.28,2,7,0, 277.328, 6
hi: mol2, SDF, SMILES, flexibase
1.47,1.4,-38.93,1,7,-1, 276.32, 6
lo: mol2, SDF, SMILES, flexibase
1.47,2.73,-50.45,3,7,1, 278.336, 6
44888301
 
#79

PubChem: 61853231
Yu Chen 1: ZINC78874491
Enamine BB Make on Demand: BBV-33562149
UORSY BB Make-on-demand: BBV-33562149
ref: mol2, SDF, SMILES, flexibase
1.47,2.34,-40.4,2,7,0, 277.328, 6
hi: mol2, SDF, SMILES, flexibase
1.47,1.89,-40.84,1,7,-1, 276.32, 6
lo: mol2, SDF, SMILES, flexibase
1.47,2.72,-50.37,3,7,1, 278.336, 6
44888299
 
#80

PubChem: 61853231
Yu Chen 1: ZINC78874491
Enamine BB Make on Demand: BBV-33562149
UORSY BB Make-on-demand: BBV-33562149
ref: mol2, SDF, SMILES, flexibase
1.47,2.61,-32.93,2,7,0, 277.328, 6
hi: mol2, SDF, SMILES, flexibase
1.47,1.67,-39.95,1,7,-1, 276.32, 6
lo: mol2, SDF, SMILES, flexibase
1.47,2.86,-46.6,3,7,1, 278.336, 6
44886325
 
#81

PubChem: 61851294
Yu Chen 1: ZINC68925561
Enamine BB Make on Demand: BBV-33561694
UORSY BB Make-on-demand: BBV-33561694
ref: mol2, SDF, SMILES, flexibase
0.28,1.92,-38.78,1,8,-1, 288.287, 3
lo: mol2, SDF, SMILES, flexibase
0.28,2.17,-12.76,2,8,0, 289.295, 3

Similar to: 55369763, 55369765,
44886322
 
#82

PubChem: 61851294
Yu Chen 1: ZINC68925561
Enamine BB Make on Demand: BBV-33561694
UORSY BB Make-on-demand: BBV-33561694
ref: mol2, SDF, SMILES, flexibase
0.28,1.92,-38.32,1,8,-1, 288.287, 3
lo: mol2, SDF, SMILES, flexibase
0.28,2.17,-12.73,2,8,0, 289.295, 3

Similar to: 55369763, 55369765,
44345382
 
#83

PubChem: 60930417
Yu Chen 1: ZINC40350223
Enamine BB Make on Demand: BBV-33467959
UORSY BB Make-on-demand: BBV-33467959
ref: mol2, SDF, SMILES, flexibase
1.40,2.96,-34.81,1,6,-1, 284.221, 4
lo: mol2, SDF, SMILES, flexibase
1.40,3.22,-9.78,2,6,0, 285.229, 4
44345378
 
#84

PubChem: 60930417
Yu Chen 1: ZINC40350223
Enamine BB Make on Demand: BBV-33467959
UORSY BB Make-on-demand: BBV-33467959
ref: mol2, SDF, SMILES, flexibase
1.40,2.95,-34.84,1,6,-1, 284.221, 4
lo: mol2, SDF, SMILES, flexibase
1.40,3.22,-9.77,2,6,0, 285.229, 4
44343790
 
#85

PubChem: 60911906
Yu Chen 1: ZINC68925485
Enamine BB Make on Demand: BBV-33467763
UORSY BB Make-on-demand: BBV-33467763
ref: mol2, SDF, SMILES, flexibase
0.97,1.89,-37.04,2,7,-1, 255.261, 3
lo: mol2, SDF, SMILES, flexibase
0.97,1.89,-9.03,3,7,0, 256.269, 3
44343786
 
#86

PubChem: 60911906
Yu Chen 1: ZINC68925485
Enamine BB Make on Demand: BBV-33467763
UORSY BB Make-on-demand: BBV-33467763
ref: mol2, SDF, SMILES, flexibase
0.97,1.89,-37.01,2,7,-1, 255.261, 3
lo: mol2, SDF, SMILES, flexibase
0.97,1.89,-9.01,3,7,0, 256.269, 3
38954493
 
#87

PubChem: 10490711, 15547149
Yu Chen 1: ZINC02243521
Enamine BB Make on Demand: BBV-33561576
UORSY BB Make-on-demand: BBV-33561576
ref: mol2, SDF, SMILES, flexibase
0.92,2.26,-35.69,1,7,-1, 246.25, 5
lo: mol2, SDF, SMILES, flexibase
0.92,2.34,-9.23,2,7,0, 247.258, 5

Similar to: 44885604,
44885604
 
#88

PubChem: 15547149
Yu Chen 1: ZINC02243521
Enamine BB Make on Demand: BBV-33561576
UORSY BB Make-on-demand: BBV-33561576
ref: mol2, SDF, SMILES, flexibase
0.92,2.26,-35.7,1,7,-1, 246.25, 5
lo: mol2, SDF, SMILES, flexibase
0.92,2.63,-9.66,2,7,0, 247.258, 5

Similar to: 38954493,
44885616
 
#89

PubChem: 61852618
Yu Chen 1: ZINC02243520
Enamine BB Make on Demand: BBV-40034328
ref: mol2, SDF, SMILES, flexibase
0.51,0.3,-34.98,1,7,-1, 212.233, 4
lo: mol2, SDF, SMILES, flexibase
0.51,0.3,-6.32,2,7,0, 213.241, 4
lo: mol2, SDF, SMILES, flexibase
0.51,0.54,-8.5,2,7,0, 213.241, 4

Similar to: 44885613,
44885613
 
#90

PubChem: 25224003, 61852618
Yu Chen 1: ZINC02243520
Enamine BB Make on Demand: BBV-40034328
ref: mol2, SDF, SMILES, flexibase
0.51,0.29,-34.98,1,7,-1, 212.233, 4
lo: mol2, SDF, SMILES, flexibase
0.51,0.56,-8.5,2,7,0, 213.241, 4

Similar to: 44885616,
44346133
 
#91

PubChem: 60929209
Yu Chen 1: ZINC68926037
Enamine BB Make on Demand: BBV-33468041
UORSY BB Make-on-demand: BBV-33468041
ref: mol2, SDF, SMILES, flexibase
1.75,3.84,-37.9,1,6,-1, 278.723, 5
lo: mol2, SDF, SMILES, flexibase
1.75,4.09,-10.06,2,6,0, 279.731, 5
44346129
 
#92

PubChem: 60929209
Yu Chen 1: ZINC68926037
Enamine BB Make on Demand: BBV-33468041
UORSY BB Make-on-demand: BBV-33468041
ref: mol2, SDF, SMILES, flexibase
1.75,3.84,-36.95,1,6,-1, 278.723, 5
lo: mol2, SDF, SMILES, flexibase
1.75,4.09,-9.93,2,6,0, 279.731, 5
44885634
 
#93

IBM Patent Data: 136171747
PubChem: 22466954
SureChEMBL: SCHEMBL7717233, SCHEMBL8625641
Yu Chen 1: ZINC06442503
Yu Chen 2: ZINC1692990...8 total

ref: mol2, SDF, SMILES, flexibase
-1.16,-1.18,-36.68,1,6,-1, 154.153, 2
lo: mol2, SDF, SMILES, flexibase
-1.16,-0.91,-9.49,2,6,0, 155.161, 2

Similar to: 44885760, 44885763, 44885784, 44885786, ... 5 in total.
44885631
 
#94

IBM Patent Data: 136171747
PubChem: 22466954
SureChEMBL: SCHEMBL7717233, SCHEMBL8625641
Yu Chen 1: ZINC06442503
Yu Chen 2: ZINC1692990...8 total

ref: mol2, SDF, SMILES, flexibase
-1.16,-1.18,-36.74,1,6,-1, 154.153, 2
lo: mol2, SDF, SMILES, flexibase
-1.16,-0.91,-9.51,2,6,0, 155.161, 2

Similar to: 44885634, 44885760, 44885763, 44885784, 44885786, ... 5 in total.
45147273
 
#95

Molport: MolPort-016-636-631
AKOS: AKOS008151726
Enamine Building Blocks: EN300-72411, EN300-145677
Mcule: MCULE-5735474162
Molport BB: MolPort-016-636-631...14 total

ref: mol2, SDF, SMILES, flexibase
-0.53,-0.62,-37.16,2,5,0, 127.151, 2
hi: mol2, SDF, SMILES, flexibase
-0.53,-1.85,-37.66,1,5,-1, 126.143, 2
lo: mol2, SDF, SMILES, flexibase
-0.53,-0.61,-37.31,3,5,1, 128.159, 2
45147272
 
#96

Molport: MolPort-016-636-631
AKOS: AKOS008151726
Enamine Building Blocks: EN300-72411, EN300-145677
Mcule: MCULE-5735474162
Molport BB: MolPort-016-636-631...14 total

ref: mol2, SDF, SMILES, flexibase
-0.53,-0.61,-37.15,2,5,0, 127.151, 2
hi: mol2, SDF, SMILES, flexibase
-0.53,-1.95,-35.77,1,5,-1, 126.143, 2
lo: mol2, SDF, SMILES, flexibase
-0.53,-0.6,-37.31,3,5,1, 128.159, 2
70996059
 
#97

PubChem: 63343991
Yu Chen 1: ZINC19935106
Enamine BB Make on Demand: BBV-37216960
UORSY BB Make-on-demand: BBV-37216960
ref: mol2, SDF, SMILES, flexibase
-0.98,-1.6,-57.62,2,6,0, 182.231, 2
hi: mol2, SDF, SMILES, flexibase
-0.98,-2.96,-39.19,1,6,-1, 181.223, 2
lo: mol2, SDF, SMILES, flexibase
-0.98,-1.6,-41.94,3,6,1, 183.239, 2
70996057
 
#98

PubChem: 63343991
Yu Chen 1: ZINC19935106
Enamine BB Make on Demand: BBV-37216960
UORSY BB Make-on-demand: BBV-37216960
ref: mol2, SDF, SMILES, flexibase
-0.98,-1.57,-57.99,2,6,0, 182.231, 2
hi: mol2, SDF, SMILES, flexibase
-0.98,-2.93,-39.31,1,6,-1, 181.223, 2
lo: mol2, SDF, SMILES, flexibase
-0.98,-1.14,-40.85,3,6,1, 183.239, 2
81970204
 
#99

IBM Patent Data: 136116404
PubChem: 57199522
SureChEMBL: SCHEMBL1924812
Yu Chen 1: ZINC19935086
Yu Chen 2: ZINC1555254...5 total

ref: mol2, SDF, SMILES, flexibase
-0.28,1.65,-41.82,2,5,1, 142.186, 2
mid: mol2, SDF, SMILES, flexibase
-0.28,1.17,-35.8,1,5,0, 141.178, 2
hi: mol2, SDF, SMILES, flexibase
-0.28,-0.84,-36.84,0,5,-1, 140.17, 2
81970203
 
#100

IBM Patent Data: 136116404
PubChem: 57199522
SureChEMBL: SCHEMBL1924812
Yu Chen 1: ZINC19935086
Yu Chen 2: ZINC1555254...5 total

ref: mol2, SDF, SMILES, flexibase
-0.28,1.64,-41.83,2,5,1, 142.186, 2
mid: mol2, SDF, SMILES, flexibase
-0.28,1.18,-35.78,1,5,0, 141.178, 2
hi: mol2, SDF, SMILES, flexibase
-0.28,-1.27,-38.2,0,5,-1, 140.17, 2

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 = 727 ) limit 0,100

Smiles were