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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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22035354
 
#1

eMolecules: 721477
Acros Organics: KM07851
Aldrich CPR: CDS016105|ALDRICH
BroadPharm: BP-10029
Chembo Pharma: KB-00200...16 total

ref: mol2, SDF, SMILES, flexibase
-0.41,-0.48,-30.19,2,3,1, 145.226, 1
mid: mol2, SDF, SMILES, flexibase
-0.41,-0.46,-33.77,2,3,1, 145.226, 1
mid: mol2, SDF, SMILES, flexibase
-0.41,-2.92,-4.98,1,3,0, 144.218, 1

Similar to: 34355599, 34355600, 34355659, 34621656, 34621657, ... 7 in total.
13463739
 
#2

eMolecules: 12602301, 498867
Molport: MolPort-001-508-684
Acros Organics: 29726
AK Scientific: Y8146
Aldrich CPR: R645915|ALDRICH...34 total

ref: mol2, SDF, SMILES, flexibase
2.29,0.73,-38.28,0,3,-1, 168.559, 0
mid: mol2, SDF, SMILES, flexibase
1.83,2.47,-9.52,1,3,0, 169.567, 0
4137016
 
#3

eMolecules: 508394
Molport: MolPort-002-326-824
AK Scientific: W5127
Aldrich CPR: R587567|ALDRICH
Anward: ANW-46528...30 total

ref: mol2, SDF, SMILES, flexibase
2.21,2.29,-28.71,0,5,-1, 195.179, 1
mid: mol2, SDF, SMILES, flexibase
1.75,3.38,-10.1,1,5,0, 196.187, 1

Similar to: 38235666,
19702175
 
#4

eMolecules: 933270
Aldrich CPR: CDS013811|ALDRICH
Ark Pharm Building Blocks: AK-99011
Bosche Scientific: D7875
BroadPharm: BP-10149...27 total

ref: mol2, SDF, SMILES, flexibase
-1.45,1.26,-34.57,2,4,1, 172.252, 2
hi: mol2, SDF, SMILES, flexibase
-1.45,0.43,-43.6,2,4,1, 172.252, 2
hi: mol2, SDF, SMILES, flexibase
-1.45,-0.99,-8.36,1,4,0, 171.244, 2

Similar to: 37039588, 41363635, 41363637, 41363723, 41363725, ... 10 in total.
59064373
 
#5

Anward: ANW-43642
BOC Sciences BB: 1293-87-4
BroadPharm: BP-10243
Capot Chemical: 10724
Fluorochem: 080148...17 total

4241968
 
#6

ChemMol: 83603453
AK Scientific: V6852
Aldrich CPR: CDS011467|ALDRICH
Alfa-Aesar: H50657
Angene Building Blocks: AGN-PC-0KK7TI...38 total

ref: mol2, SDF, SMILES, flexibase
2.41,2.99,-5.68,1,2,0, 228.999, 1
hi: mol2, SDF, SMILES, flexibase
2.41,2.86,-30.2,0,2,-1, 227.991, 1
4216077
 
#7

ChemMol: 83603429, 97804660, 30113502, 96705443, 44014240
eMolecules: 722205
A&J Pharmtech: AJ-02334
Acros Organics: RF05036
AK Scientific: W5148...66 total

ref: mol2, SDF, SMILES, flexibase
1.05,2,-8.31,1,3,0, 171.985, 0
ref: mol2, SDF, SMILES, flexibase
1.05,1.85,-4.09,1,3,0, 171.985, 0
hi: mol2, SDF, SMILES, flexibase
1.05,1.83,-26.78,0,3,-1, 170.977, 0
169982
 
#8

ChemMol: 83603395
eMolecules: 207007944
Molport: MolPort-002-908-213
Scientific Exchange (make on demand): Z-077765
AK Scientific: Z0382...38 total

ref: mol2, SDF, SMILES, flexibase
3.19,2.07,-4.83,1,2,0, 206.064, 1
2583967
 
#9

ChemMol: 44027722, 30105574, 83603277
eMolecules: 2729883
Acros Organics: MO00831, 45158
AK Scientific: W8177
Angene Building Blocks: AGN-PC-0OHBZ5...40 total

ref: mol2, SDF, SMILES, flexibase
1.22,2.9,-6.53,1,2,0, 208.002, 0
ref: mol2, SDF, SMILES, flexibase
1.22,2.92,-4.65,1,2,0, 208.002, 0
mid: mol2, SDF, SMILES, flexibase
1.22,3.31,-31.37,2,2,1, 209.01, 0
38192987
 
#10

Acorn PharmaTech: ACN-S003803, ACN-S001454
Acros Organics: 29468
Alfa-Aesar: L09558
American Custom Chemicals Corp.: CCH0000059
Anward: ANW-22203...36 total

ref: mol2, SDF, SMILES, flexibase
-1.46,4.81,-130.19,6,2,2, 214.312, 3
mid: mol2, SDF, SMILES, flexibase
-1.46,4.49,-41.34,5,2,1, 213.304, 3
hi: mol2, SDF, SMILES, flexibase
-1.46,4.16,-3.41,4,2,0, 212.296, 3

Similar to: 39234751, 39234752, 39234753, 39391865, ... 9 in total.
19850304
 
#11

Aldrich CPR: CDS004017|ALDRICH
BroadPharm: BP-10547
Fluorochem: 018126
J&K Chemical: A01188183
Oakwood Chemical: 018126...10 total

ref: mol2, SDF, SMILES, flexibase
-0.68,3.1,-47.29,2,4,1, 181.263, 3
mid: mol2, SDF, SMILES, flexibase
-0.68,3.58,-86.53,3,4,2, 182.271, 3
hi: mol2, SDF, SMILES, flexibase
-0.68,1.91,-6.33,1,4,0, 180.255, 3
16955814
 
#12

ChemMol: 30105255, 83603167, 44004497
eMolecules: 481540, 710042, 6890697
Molport: MolPort-001-639-173
Scientific Exchange (make on demand): POD_14/0947, Z-008993
Acros Organics: SB00513...84 total

ref: mol2, SDF, SMILES, flexibase
-0.82,2.14,-11.71,4,4,0, 116.149, 0
ref: mol2, SDF, SMILES, flexibase
-0.09,2.11,-41.85,3,4,-1, 115.141, 0
38192988
 
#13

Acorn PharmaTech: ACN-S001452
Alfa-Aesar: L12968
American Custom Chemicals Corp.: CCH0001058
Apexmol Building Blocks: AM20060600
APIChem: AC-3422...26 total

ref: mol2, SDF, SMILES, flexibase
-1.46,4.81,-130.13,6,2,2, 214.312, 3
mid: mol2, SDF, SMILES, flexibase
-1.46,4.58,-41.09,5,2,1, 213.304, 3
hi: mol2, SDF, SMILES, flexibase
-1.46,4.35,-2.89,4,2,0, 212.296, 3

Similar to: 39234751, 39234752, 39234753, 39234754, 39234755, ... 11 in total.
4244008
 
#14

ChemMol: 30105231, 83603036
eMolecules: 6253832, 727198, 1014150, 847271
Acros Organics: KM01090
AK Scientific: Y7774, HTS005292
AKOS: AKOS001014318...83 total

ref: mol2, SDF, SMILES, flexibase
0.88,1.01,-5.02,3,3,0, 176.017, 0
mid: mol2, SDF, SMILES, flexibase
0.88,1.01,-5.3,3,3,0, 176.017, 0
hi: mol2, SDF, SMILES, flexibase
0.52,1.27,-8.67,2,3,0, 176.017, 0
hi: mol2, SDF, SMILES, flexibase
0.52,1.29,-8.75,2,3,0, 176.017, 0
lo: mol2, SDF, SMILES, flexibase
0.88,1.13,-28.55,4,3,1, 177.025, 0
19816524
 
#15

eMolecules: 933272
AK Scientific: 0926AC
Aldrich CPR: CDS004019|ALDRICH
Alinda Building Blocks: ALBB-020936
Ark Pharm Building Blocks: AK-99007...39 total

ref: mol2, SDF, SMILES, flexibase
-0.10,3.29,-34.75,2,4,1, 212.317, 2
hi: mol2, SDF, SMILES, flexibase
-0.10,2.48,-43.79,2,4,1, 212.317, 2
hi: mol2, SDF, SMILES, flexibase
-0.10,1.07,-8.07,1,4,0, 211.309, 2

Similar to: 37037832, 37039567, 37039811, 37049277, 37049283, ... 16 in total.
19230172
 
#16

Acorn PharmaTech: ACN-S003664
Acros Organics: 43789
AK Scientific: N109, V0614, W3991
Alfa-Aesar: L19690
American Custom Chemicals Corp.: CHM0015825...49 total

ref: mol2, SDF, SMILES, flexibase
0.74,4.53,-31.92,3,2,1, 177.271, 2
mid: mol2, SDF, SMILES, flexibase
0.74,2.39,-44,3,2,1, 177.271, 2
lo: mol2, SDF, SMILES, flexibase
0.74,4.82,-117.51,4,2,2, 178.279, 2

Similar to: 23361495, 23361502,
19616456
 
#17

Acros Organics: 45469
AK Scientific: 1410AE
Aldrich CPR: CDS003733|ALDRICH
Alfa-Aesar: L12422
Apollo Scientific: PC3901...20 total

ref: mol2, SDF, SMILES, flexibase
0.33,-0.59,-23.21,3,2,0, 112.054, 1
mid: mol2, SDF, SMILES, flexibase
0.33,-0.34,-35.3,2,2,-1, 111.046, 1

Similar to: 4290130,
121097
 
#18

eMolecules: 722853
BroadPharm: BP-10981
FineTech: FT-0626086
Maybridge: SPB02495
Apollo Scientific (Depleted): OR0468...9 total

ref: mol2, SDF, SMILES, flexibase
3.59,4.98,-57.87,0,4,-1, 262.31, 4
mid: mol2, SDF, SMILES, flexibase
3.59,6.02,-25.5,1,4,0, 263.318, 4
164636
 
#19

ChemMol: 83602793, 44031530
Molport: MolPort-000-005-056
Acros Organics: SB01361
AK Scientific: W5667
AKOS: AKOS008901441...48 total

ref: mol2, SDF, SMILES, flexibase
0.04,1.63,-16.02,1,3,0, 110.116, 1
ref: mol2, SDF, SMILES, flexibase
0.04,1.57,-9.85,1,3,0, 110.116, 1
mid: mol2, SDF, SMILES, flexibase
0.04,2.04,-35.77,2,3,1, 111.124, 1
4576328
 
#20

ChemMol: 42301638, 83602609, 44021848
eMolecules: 542743, 704424
Scientific Exchange (make on demand): POD_95/0614
ACB Blocks: PAR-0001
Acros Organics: 29600...79 total

ref: mol2, SDF, SMILES, flexibase
1.71,4.2,-8.2,1,3,0, 172.187, 2

Similar to: 34386471, 34956916, 34956919,
19089085
 
#21

eMolecules: 18186429
Aldrich CPR: CBR00719|ALDRICH
BroadPharm: BP-11219
ChemBridge: 4010282
ChemBridge BuildingBlocks: 4010282...9 total

ref: mol2, SDF, SMILES, flexibase
1.24,6.21,-55.41,0,4,-1, 189.194, 3
mid: mol2, SDF, SMILES, flexibase
1.24,6.65,-50.4,1,4,0, 190.202, 3

Similar to: 31973068, 31973069, 31973071, 31973074, ... 4 in total.
19230150
 
#22

Acorn PharmaTech: ACN-S003749
Acros Organics: 35627, 12747
Alfa-Aesar: L20074, B22366
American Custom Chemicals Corp.: CHM0015812, CCH0003322
Apexmol Building Blocks: AM20080043...44 total

ref: mol2, SDF, SMILES, flexibase
-0.28,-1.72,-25.18,2,2,0, 100.165, 0
mid: mol2, SDF, SMILES, flexibase
-0.28,-0.61,-36.24,3,2,1, 101.173, 0
lo: mol2, SDF, SMILES, flexibase
-0.28,0.74,-107.81,4,2,2, 102.181, 0

Similar to: 39712271,
19363577
 
#23

Molport: MolPort-020-097-759
Acorn PharmaTech: ACN-S001796
Acros Organics: 11666
Alfa-Aesar: B23150
American Custom Chemicals Corp.: CHM0032456...31 total

ref: mol2, SDF, SMILES, flexibase
0.40,-1.05,-23.72,2,2,0, 114.192, 0
mid: mol2, SDF, SMILES, flexibase
0.40,0.05,-35.72,3,2,1, 115.2, 0
mid: mol2, SDF, SMILES, flexibase
0.40,0.06,-34.3,3,2,1, 115.2, 0
hi: mol2, SDF, SMILES, flexibase
0.40,-1.13,-1.54,2,2,0, 114.192, 0
19371708
 
#24

eMolecules: 514116, 1012581
Molport: MolPort-001-768-421
Acorn PharmaTech: ACN-S002924
Acros Organics: 13366
Aldrich CPR: PH011527|ALDRICH...84 total

ref: mol2, SDF, SMILES, flexibase
-2.83,-1.42,-57.54,3,4,0, 130.147, 1
mid: mol2, SDF, SMILES, flexibase
-2.83,-0.15,-90.67,4,4,1, 131.155, 1
mid: mol2, SDF, SMILES, flexibase
-2.83,-1.54,-37.75,3,4,0, 130.147, 1
hi: mol2, SDF, SMILES, flexibase
-2.83,-1.75,-43.99,2,4,-1, 129.139, 1

Similar to: 33799774, 33799775, 33799776, 34563767, ... 4 in total.
19735340
 
#25

eMolecules: 707688
Molport: MolPort-003-848-154
Scientific Exchange (make on demand): M-586766
ACB Blocks: MIX-0732
Acorn PharmaTech: ACN-S002893...95 total

331852
 
#26

eMolecules: 478120
Acros Organics: 14810
Alfa-Aesar: A14887
Anward: ANW-21336
Apexmol Building Blocks: AM20061674...53 total

ref: mol2, SDF, SMILES, flexibase
0.73,3.51,-47.46,0,5,-1, 139.09, 1
mid: mol2, SDF, SMILES, flexibase
0.73,2.54,-14.92,1,5,0, 140.098, 1
lo: mol2, SDF, SMILES, flexibase
0.73,2.76,-43.8,2,5,1, 141.106, 1
lo: mol2, SDF, SMILES, flexibase
0.73,3.82,-36.6,1,5,0, 140.098, 1

Similar to: 39123517,
40449782
 
#27

BroadPharm: BP-11579
Combi-Blocks: QA-3995
Life Chemicals Building Blocks: F9995-2466
ref: mol2, SDF, SMILES, flexibase
0.44,1.57,-51.39,2,3,1, 198.267, 2
mid: mol2, SDF, SMILES, flexibase
0.44,-0.12,-9.33,1,3,0, 197.259, 2
897320
 
#28

eMolecules: 536115
Scientific Exchange (make on demand): F-137648
Acros Organics: 22895
Alfa-Aesar: B24507
Amadis Chemical: A845253...46 total

ref: mol2, SDF, SMILES, flexibase
2.29,-0.12,-42.6,0,3,-1, 168.559, 0
mid: mol2, SDF, SMILES, flexibase
1.83,2.51,-6.85,1,3,0, 169.567, 0

Similar to: 38218641, 44672248,
34928966
 
#29

Alinda Building Blocks: ALBB-010110
BroadPharm: BP-11698
ChemDiv BuildingBlocks: BB57-1007
Fluorochem: 390858
Matrix Scientific: 040950...11 total

ref: mol2, SDF, SMILES, flexibase
0.47,0.87,-53.54,2,4,1, 228.293, 3
mid: mol2, SDF, SMILES, flexibase
0.47,-0.83,-10.95,1,4,0, 227.285, 3
19419100
 
#30

Scientific Exchange (make on demand): M-567872
Alfa-Aesar: L15538
BroadPharm: BP-11792
FineTech: FT-0607401
Labotest: LT00454842...10 total

ref: mol2, SDF, SMILES, flexibase
1.87,7.42,-36.16,1,4,1, 263.361, 6
mid: mol2, SDF, SMILES, flexibase
1.87,7.59,-38.51,1,4,1, 263.361, 6
mid: mol2, SDF, SMILES, flexibase
1.87,5.21,-5.83,0,4,0, 262.353, 6
40450015
 
#31

American Custom Chemicals Corp.: CHM0293901
BroadPharm: BP-11840
ref: mol2, SDF, SMILES, flexibase
1.16,6.08,-38.37,2,4,1, 272.353, 3
mid: mol2, SDF, SMILES, flexibase
1.16,5.62,-12.97,1,4,0, 271.345, 3
40450020
 
#32

BroadPharm: BP-11848
Combi-Blocks: QA-9587
Ryan Scientific BB: 077-52249
UORSY BB Make-on-demand: BBV-36587326
ref: mol2, SDF, SMILES, flexibase
-1.27,-1.05,-86.02,4,6,2, 242.323, 3
mid: mol2, SDF, SMILES, flexibase
-0.90,2.48,-93.4,4,6,2, 242.323, 3
hi: mol2, SDF, SMILES, flexibase
-0.90,0.01,-53.1,3,6,1, 241.315, 3
hi: mol2, SDF, SMILES, flexibase
-1.27,-2.4,-38.8,3,6,1, 241.315, 3
hi: mol2, SDF, SMILES, flexibase
-1.27,-4.88,-5.71,2,6,0, 240.307, 3
hi: mol2, SDF, SMILES, flexibase
-1.27,-3.53,-39.94,3,6,1, 241.315, 3
16138169
 
#33

ChemMol: 83601968
BroadPharm: BP-11894
Chembo Pharma: KB-302121
Labotest: LT03507521
TimTec: ST51043830...12 total

ref: mol2, SDF, SMILES, flexibase
-0.81,-0.22,-7.04,3,5,0, 145.162, 1
71251338
 
#34

BroadPharm: BP-11999
71251337
 
#35

BroadPharm: BP-11999
40450094
 
#36

BroadPharm: BP-12036
Combi-Blocks: QA-1071
PubChem: 53485806
SureChEMBL: SCHEMBL5052628
ref: mol2, SDF, SMILES, flexibase
5.21,6.59,-6.8,2,5,0, 345.487, 5
mid: mol2, SDF, SMILES, flexibase
5.21,7.84,-37.98,3,5,1, 346.495, 5
lo: mol2, SDF, SMILES, flexibase
5.21,6.78,-34.24,3,5,1, 346.495, 5
lo: mol2, SDF, SMILES, flexibase
5.21,7.59,-111.18,4,5,2, 347.503, 5
40450095
 
#37

BroadPharm: BP-12036
Combi-Blocks: QA-1071
PubChem: 53485806, 69296239
SureChEMBL: SCHEMBL5057517, SCHEMBL5052628
ref: mol2, SDF, SMILES, flexibase
5.21,6.34,-8.63,2,5,0, 345.487, 5
mid: mol2, SDF, SMILES, flexibase
5.21,7.41,-39.32,3,5,1, 346.495, 5
lo: mol2, SDF, SMILES, flexibase
5.21,6.92,-32.02,3,5,1, 346.495, 5
lo: mol2, SDF, SMILES, flexibase
5.21,7.86,-111.2,4,5,2, 347.503, 5
19230174
 
#38

Acorn PharmaTech: ACN-S003179
Acros Organics: 43788
ACT Chemical BB: ACT01711
AK Scientific: N116, V0615, W3991
Alfa-Aesar: L09449...54 total

ref: mol2, SDF, SMILES, flexibase
0.74,4.86,-114.94,4,2,2, 178.279, 2
mid: mol2, SDF, SMILES, flexibase
0.74,2.43,-42.94,3,2,1, 177.271, 2
lo: mol2, SDF, SMILES, flexibase
0.74,4.58,-32.39,3,2,1, 177.271, 2

Similar to: 23361495, 23361502,
40450108
 
#39

Aldrich CPR: CDS016072|ALDRICH
BroadPharm: BP-12233
Sigma Aldrich (Building Blocks): CDS016072|ALDRICH
ref: mol2, SDF, SMILES, flexibase
5.14,15.26,-35.16,0,3,1, 368.485, 5
mid: mol2, SDF, SMILES, flexibase
5.14,15.1,-9.83,0,3,0, 367.477, 5
mid: mol2, SDF, SMILES, flexibase
5.14,15.68,-95.37,1,3,2, 369.493, 5
lo: mol2, SDF, SMILES, flexibase
5.14,15.17,-92.58,2,3,2, 369.493, 5
lo: mol2, SDF, SMILES, flexibase
5.14,15.53,-36.87,1,3,1, 368.485, 5
18141652
 
#40

ChemMol: 83601609
DiPeptides (Hao): Uronic-S-S-R-R, Uronic-S-S-S-S, Uronic-S-R-R_eno, Uronic-R-R-R-S, Uronic-R-S-R-S, Uronic-S-R-R-S, Uronic-S-S-R-S, Uronic-R-R-R_eno, Uronic-S-S-R_eno, Uronic-R-R-S-R, Uronic-R-S-S-R, Uronic-S-R-S-R, Uronic-S-S-S-R, Uronic-R-S-S_eno, Uronic-S-S-S_eno, Uronic-R-S-R-R, Uronic-R-S-S-S
Enolase EN-EFI: Uronic-S-S-R_eno, Uronic-R-R-S-R, Uronic-R-S-S-R, Uronic-S-R-S-R, Uronic-S-S-S-R, Uronic-R-S-S_eno, Uronic-S-S-S_eno, Uronic-R-S-R-R, Uronic-R-S-S-S, Uronic-S-S-R-R, Uronic-S-S-S-S, Uronic-S-R-R_eno, Uronic-R-R-R-S, Uronic-R-S-R-S, Uronic-S-R-R-S, Uronic-S-S-R-S, Uronic-R-R-R_eno
Enolase via KEGG (EFI): C01062_7, C13085_7, C13085_4, C13085_8, C13085_15, C01062_2, C01062_5, C01062_8, C13085_9, C13085_5, C13085_10, C13085_16, C01062_3, C01062_6, C13085_3, C13085_11, C13085_6, C13085_12, C01062_1, C01062_4
TCM Database @ Taiwan: 28639...308 total

ref: mol2, SDF, SMILES, flexibase
-2.77,-5.54,-49.93,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-2.77,-5.47,-49.2,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-2.77,-4.49,-49.62,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-2.77,-4.25,-49.05,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-3.62,-5.15,-49.42,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-3.62,-3.91,-49.72,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-3.62,-4.67,-49.08,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-3.62,-4.42,-49.36,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-2.77,-4.03,-49.09,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-3.62,-3.89,-49.42,4,7,-1, 193.131, 5
ref: mol2, SDF, SMILES, flexibase
-2.77,-5.54,-49.93,4,7,-1, 193.131, 5
hi: mol2, SDF, SMILES, flexibase
-3.62,-4.4,-105.39,3,7,-2, 192.123, 5
hi: mol2, SDF, SMILES, flexibase
-3.62,-3.16,-105.36,3,7,-2, 192.123, 5
hi: mol2, SDF, SMILES, flexibase
-3.62,-3.67,-105.32,3,7,-2, 192.123, 5
hi: mol2, SDF, SMILES, flexibase
-3.62,-3.14,-105.49,3,7,-2, 192.123, 5
hi: mol2, SDF, SMILES, flexibase
-3.62,-3.92,-104.64,3,7,-2, 192.123, 5

Similar to: 33751627, 33751628, 33751629,
396137
 
#41

ChemMol: 30202465, 30108414, 44011534, 97801404, 83601595
Acros Organics: 36531
AKOS: AKOS015891949
Alfa-Aesar: H26082
Anward: ANW-45222...96 total

ref: mol2, SDF, SMILES, flexibase
-3.62,4.44,-28.86,0,7,1, 235.271, 3
ref: mol2, SDF, SMILES, flexibase
-2.81,4.06,-15.2,0,7,0, 235.271, 1
mid: mol2, SDF, SMILES, flexibase
-2.81,0.53,-92.46,1,7,2, 236.279, 1

Similar to: 38215843, 38239533, 38269415,
404056
 
#42

ChemMol: 83601486
Molport: MolPort-019-871-608
Acros Organics: 43906
Aldrich CPR: JRD0271|ALDRICH
BroadPharm: BP-12447...27 total

ref: mol2, SDF, SMILES, flexibase
1.86,2.02,-7.85,2,3,0, 178.166, 1
mid: mol2, SDF, SMILES, flexibase
1.86,2.79,-47.02,1,3,-1, 177.158, 1
mid: mol2, SDF, SMILES, flexibase
1.86,1.89,-5.69,2,3,0, 178.166, 1
hi: mol2, SDF, SMILES, flexibase
1.90,3.04,-50.58,0,3,-1, 177.158, 1
hi: mol2, SDF, SMILES, flexibase
1.86,2.65,-36.04,1,3,-1, 177.158, 1

Similar to: 44672072,
54954624
 
#43

eMolecules: 3768028, 489403, 36372873
Molport: MolPort-002-919-239, MolPort-002-497-764, MolPort-004-879-350
Scientific Exchange (make on demand): M-971366
Acros Organics: 20543
AK Scientific: I499...72 total

18217608
 
#44

CCP W191G non-binders: MFCD00005237
ChemMol: 2000003, 83601347, 97806556, 44000842, 42302092, 1201844, 96700172, 30104557, 97800244
eMolecules: 824488, 483235
Molport: MolPort-000-920-454, MolPort-000-841-305
Acorn PharmaTech: ACN-000158...121 total

ref: mol2, SDF, SMILES, flexibase
-0.39,0.3,-8.82,3,4,0, 108.104, 0
ref: mol2, SDF, SMILES, flexibase
-0.39,0.31,-7.61,3,4,0, 108.104, 0
12859773
 
#45

ChemMol: 44003155, 83601130, 30103309, 97800503
eMolecules: 26219491, 661910
Molport: MolPort-002-929-560
Scientific Exchange: POD_04/0755
Acros Organics: 42972...90 total

ref: mol2, SDF, SMILES, flexibase
-1.13,3.38,-9.57,5,5,0, 129.167, 3
mid: mol2, SDF, SMILES, flexibase
-1.26,2.21,-25.45,6,5,1, 130.175, 2
lo: mol2, SDF, SMILES, flexibase
-1.13,3.29,-32.15,6,5,1, 130.175, 3
lo: mol2, SDF, SMILES, flexibase
-1.13,3.35,-27.94,6,5,1, 130.175, 3

Similar to: 896658,
14438802
 
#46

ChemMol: 30102577, 44002722, 83601129
eMolecules: 731007, 206922301
Molport: MolPort-001-510-438, MolPort-002-507-101
Scientific Exchange (make on demand): POD_10/0455
TCM Database @ Taiwan: 26843...333 total

ref: mol2, SDF, SMILES, flexibase
-4.12,-5.47,-13.37,2,6,0, 175.116, 2
mid: mol2, SDF, SMILES, flexibase
-4.12,-5.29,-11.31,3,6,0, 176.124, 2
mid: mol2, SDF, SMILES, flexibase
-2.12,-8.69,-10.68,4,6,0, 176.124, 2
mid: mol2, SDF, SMILES, flexibase
-2.69,-6.42,-13.07,3,6,0, 175.116, 2
mid: mol2, SDF, SMILES, flexibase
-1.40,-6.58,-42.81,3,6,-1, 175.116, 2
hi: mol2, SDF, SMILES, flexibase
-0.93,-8.02,-141.02,3,6,-2, 174.108, 2
hi: mol2, SDF, SMILES, flexibase
-4.12,-4.62,-15.59,2,6,0, 175.116, 2
lo: mol2, SDF, SMILES, flexibase
-4.12,-5.56,-13.55,3,6,0, 176.124, 2
lo: mol2, SDF, SMILES, flexibase
-4.12,-6.39,-11.42,3,6,0, 176.124, 2
lo: mol2, SDF, SMILES, flexibase
-4.12,-4.62,-12.33,3,6,0, 176.124, 2
lo: mol2, SDF, SMILES, flexibase
-4.12,-5.84,-11.47,3,6,0, 176.124, 2

Similar to: 34345461, 34345462, 39017381,
2528100
 
#47

Alfa-Aesar: L20071
BroadPharm: BP-12869
Fluorochem: 009527
Matrix Scientific: 056599
Molport BB: MolPort-000-157-138...8 total

ref: mol2, SDF, SMILES, flexibase
3.06,4.35,-26.55,1,1,1, 130.236, 2
hi: mol2, SDF, SMILES, flexibase
3.06,3.89,-1.68,0,1,0, 129.228, 2
2548095
 
#48

Alfa-Aesar: L20317
American Custom Chemicals Corp.: CCH0012387
BroadPharm: BP-12883
Fluorochem: 009527
Matrix Scientific: 056599...9 total

ref: mol2, SDF, SMILES, flexibase
3.06,4.52,-26.6,1,1,1, 130.236, 2
hi: mol2, SDF, SMILES, flexibase
3.06,4.04,-1.71,0,1,0, 129.228, 2
1687017
 
#49

Molport: MolPort-001-769-093
TCM Database @ Taiwan: 31971, tcm03_000315
Acros Organics: 10295
Alfa-Aesar: L02901
BroadPharm: BP-12926...62 total

ref: mol2, SDF, SMILES, flexibase
2.25,3.02,-27.34,1,1,1, 100.166, 2
mid: mol2, SDF, SMILES, flexibase
2.25,2.45,-1.96,0,1,0, 99.158, 2
83254138
 
#50

BroadPharm: BP-12986
PubChem: 60146237
ref: mol2, SDF, SMILES, flexibase
2.91,10.09,-16.37,1,8,0, 449.486, 7
8628503
 
#51

eMolecules: 15963857
AK Scientific: 6554AA, 1910AB
Alinda Building Blocks: ALBB-005502
Anward: ANW-69397
Ark Pharm Building Blocks: AK-28708...42 total

ref: mol2, SDF, SMILES, flexibase
1.32,5.83,-14.09,1,4,0, 217.224, 3
mid: mol2, SDF, SMILES, flexibase
2.62,5.41,-39.47,0,4,-1, 216.216, 3
mid: mol2, SDF, SMILES, flexibase
2.62,3.65,-9.03,1,4,0, 217.224, 3

Similar to: 31067760, 31068450, 31068583, 31068705, 31068762, ... 10 in total.
2077807
 
#52

ChemMol: 42300765, 83600904
eMolecules: 902159
Molport: MolPort-002-506-942
TCM Database @ Taiwan: 28637
Alfa-Aesar: A13047...105 total

ref: mol2, SDF, SMILES, flexibase
-3.08,-7.88,-17.31,5,7,0, 221.209, 6

Similar to: 3649967, 4523240, 4523242, 4533798, 5167490, ... 19 in total.
6569094
 
#53

ChemMol: 83600825
Molport: MolPort-002-524-345
Acros Organics: SB01791
AK Scientific: L702, X2096
Alfa-Aesar: A11743...74 total

ref: mol2, SDF, SMILES, flexibase
7.43,15.18,-5.66,0,1,0, 384.648, 5
ref: mol2, SDF, SMILES, flexibase
7.43,15.26,-4.24,0,1,0, 384.648, 5

Similar to: 34607435, 3978676, 3978677, 4073975, 4073976, ... 10 in total.
19166970
 
#54

Acros Organics: 15381
Alfa-Aesar: H55134
BroadPharm: BP-13178
Chembo Pharma: KB-11111
Combi-Blocks: QA-3768...10 total

ref: mol2, SDF, SMILES, flexibase
-1.01,-2.72,-35.27,4,4,1, 146.214, 2
mid: mol2, SDF, SMILES, flexibase
-1.01,-4.15,-4.69,3,4,0, 145.206, 2
hi: mol2, SDF, SMILES, flexibase
-1.01,-4.42,-43.64,4,4,1, 146.214, 2
lo: mol2, SDF, SMILES, flexibase
-1.01,-0.32,-102,5,4,2, 147.222, 2
lo: mol2, SDF, SMILES, flexibase
-1.01,-2.01,-99.47,5,4,2, 147.222, 2
lo: mol2, SDF, SMILES, flexibase
-1.01,-1.83,-31.42,4,4,1, 146.214, 2

Similar to: 39246077,
2540581
 
#55

ChemMol: 44013207, 83600636, 30106994, 97802284, 44005658
Acorn PharmaTech: ACN-S004441
AK Scientific: U743, P961
Alfa-Aesar: H26402, H54732
Angene Building Blocks: AGN-PC-0R8I9Y...57 total

ref: mol2, SDF, SMILES, flexibase
-2.07,5.69,-27.08,0,6,1, 268.728, 3
ref: mol2, SDF, SMILES, flexibase
-1.26,5.46,-10.98,0,6,0, 268.728, 1
lo: mol2, SDF, SMILES, flexibase
-1.26,6.16,-8.59,1,6,0, 269.736, 1

Similar to: 15442067,
18130792
 
#56

ChemMol: 30106364, 83600500, 44005296, 96700303
eMolecules: 7327718, 478978, 43012384
Molport: MolPort-021-805-131, MolPort-008-823-258, MolPort-002-477-556, MolPort-005-979-048
Scientific Exchange (make on demand): POD_29/0619
Acros Organics: 15397...108 total

ref: mol2, SDF, SMILES, flexibase
-1.17,-4.34,-32.35,1,5,-1, 112.068, 0
mid: mol2, SDF, SMILES, flexibase
-1.62,-2.77,-7.59,2,5,0, 113.076, 0
11612727
 
#57

ChemMol: 83600340, 30105599, 44004711
eMolecules: 932365
Molport: MolPort-001-760-034
AK Scientific: HTS003623
Anward: ANW-56528...51 total

ref: mol2, SDF, SMILES, flexibase
-1.68,-1.57,-13.02,3,5,0, 112.092, 1
ref: mol2, SDF, SMILES, flexibase
-1.68,-1.58,-6.47,3,5,0, 112.092, 1
mid: mol2, SDF, SMILES, flexibase
-1.68,-1.84,-39.02,2,5,-1, 111.084, 1
hi: mol2, SDF, SMILES, flexibase
-1.68,-1.77,-36.58,2,5,-1, 111.084, 1
83254131
 
#58

BroadPharm: BP-20681
PubChem: 60146219
ref: mol2, SDF, SMILES, flexibase
1.84,6,-6.53,0,4,0, 297.189, 10
83254128
 
#59

BroadPharm: BP-20682
Molport BB: MolPort-008-268-562
TimTec: ST45396632
PubChem: 51340999
SureChEMBL: SCHEMBL997382...5 total

ref: mol2, SDF, SMILES, flexibase
-0.06,0.85,-11.64,1,5,0, 252.332, 12
83254125
 
#60

BroadPharm: BP-20683
PubChem: 59615995
SureChEMBL: SCHEMBL2490466
ref: mol2, SDF, SMILES, flexibase
1.64,6.33,-7.97,0,5,0, 341.242, 13
83254122
 
#61

BroadPharm: BP-20686
PubChem: 60146221
SureChEMBL: SCHEMBL6690780
ref: mol2, SDF, SMILES, flexibase
0.14,4.2,-46.05,0,5,-1, 284.126, 11
83254120
 
#62

BroadPharm: BP-20688
PubChem: 60146220
ref: mol2, SDF, SMILES, flexibase
-1.41,0.73,-61.85,6,11,1, 507.674, 22
hi: mol2, SDF, SMILES, flexibase
-1.41,0.28,-27.15,5,11,0, 506.666, 22
83254118
 
#63

AK Scientific: Y4977
Ark Pharm Building Blocks: AK142248
BroadPharm: BP-20690
Molport BB: MolPort-028-600-581
PubChem: 10913735...6 total

ref: mol2, SDF, SMILES, flexibase
0.61,1,-14.41,1,6,0, 304.364, 10
83254116
 
#64

BroadPharm: BP-20695
SureChEMBL: SCHEMBL684112, SCHEMBL2920130
ref: mol2, SDF, SMILES, flexibase
0.10,0.11,-6.9,1,3,0, 213.071, 7
83254111
 
#65

BroadPharm: BP-20698
ref: mol2, SDF, SMILES, flexibase
1.70,7.58,-39.03,2,8,1, 406.54, 18
hi: mol2, SDF, SMILES, flexibase
1.70,5.24,-9.96,1,8,0, 405.532, 18
83254110
 
#66

BroadPharm: BP-20699
ref: mol2, SDF, SMILES, flexibase
-0.29,3.33,-65.78,3,10,-1, 446.546, 17
83254106
 
#67

BroadPharm: BP-20701
Molport BB: MolPort-028-601-576
SynInnova Labs BB: SL-438
PubChem: 60146223
SureChEMBL: SCHEMBL13736126...5 total

ref: mol2, SDF, SMILES, flexibase
0.89,-0.72,-23.82,3,11,0, 444.558, 17
34661855
 
#68

BroadPharm: BP-20702
PubChem: 11546599
SureChEMBL: SCHEMBL2821674
ref: mol2, SDF, SMILES, flexibase
3.80,9.31,-11,1,5,0, 436.548, 15

Similar to: 5369324, 1634024, 4577579, 4403575, ... 4 in total.
36464358
 
#69

BroadPharm: BP-20703
PubChem: 11825346
SureChEMBL: SCHEMBL4454711
ref: mol2, SDF, SMILES, flexibase
4.00,9.11,-9.37,1,4,0, 392.495, 12

Similar to: 5369324, 1634024, 4577579, 4403575, ... 4 in total.
83254103
 
#70

BroadPharm: BP-20706
PubChem: 60146224
ref: mol2, SDF, SMILES, flexibase
-1.16,7.45,-158.26,1,10,-2, 363.363, 18
mid: mol2, SDF, SMILES, flexibase
-1.16,5.15,-189.21,0,10,-3, 362.355, 18
lo: mol2, SDF, SMILES, flexibase
-1.16,5.48,-103.41,2,10,-1, 364.371, 18
83254101
 
#71

BroadPharm: BP-20708
PubChem: 60146226
ref: mol2, SDF, SMILES, flexibase
-1.88,-0.42,-30.04,6,11,0, 461.585, 17
83254099
 
#72

BroadPharm: BP-20709
PubChem: 60146227
ref: mol2, SDF, SMILES, flexibase
1.94,7.53,-16.89,0,9,0, 476.588, 19
83254098
 
#73

BroadPharm: BP-20710
PubChem: 60146228
ref: mol2, SDF, SMILES, flexibase
1.02,7.31,-12.6,0,8,0, 473.401, 22
83254096
 
#74

BroadPharm: BP-20711
PubChem: 12082266
SureChEMBL: SCHEMBL5144391
ref: mol2, SDF, SMILES, flexibase
1.43,6.65,-9.39,0,6,0, 385.295, 16
83254093
 
#75

BroadPharm: BP-20712
PubChem: 15742130
SureChEMBL: SCHEMBL1759339, SCHEMBL267534
ref: mol2, SDF, SMILES, flexibase
-1.16,-3.19,-13.68,1,5,0, 184.213, 6
36458840
 
#76

BroadPharm: BP-20715
Enamine Building Blocks: EN300-116457
PubChem: 11819432
SureChEMBL: SCHEMBL1308610, SCHEMBL7054190
Enamine BB Make on Demand: BBV-43858377...7 total

ref: mol2, SDF, SMILES, flexibase
0.31,-0.21,-5.32,1,2,0, 169.018, 4

Similar to: 2242584, 2510142,
83254091
 
#77

BroadPharm: BP-20719
PubChem: 44475517
SureChEMBL: SCHEMBL193907
ref: mol2, SDF, SMILES, flexibase
-1.29,1.2,-14.63,1,7,0, 320.382, 18
83254087
 
#78

BroadPharm: BP-20720
SureChEMBL: SCHEMBL4588453
ref: mol2, SDF, SMILES, flexibase
-1.52,0.75,-49.78,1,7,-1, 265.282, 14
83254085
 
#79

BroadPharm: BP-20721
PubChem: 60146229
ref: mol2, SDF, SMILES, flexibase
-1.93,1.41,-52.99,1,9,-1, 353.388, 20
83254084
 
#80

BroadPharm: BP-20900
PubChem: 60146231
SureChEMBL: SCHEMBL15095951
ref: mol2, SDF, SMILES, flexibase
2.04,5.77,-4.93,0,3,0, 253.136, 7
83254082
 
#81

BroadPharm: BP-20901
PubChem: 60146230
SureChEMBL: SCHEMBL15095952
ref: mol2, SDF, SMILES, flexibase
0.55,3.65,-42.13,0,3,-1, 196.02, 5
83254079
 
#82

BroadPharm: BP-20902
PubChem: 60146232
ref: mol2, SDF, SMILES, flexibase
0.52,-0.41,-42.76,0,6,-1, 158.137, 6
83254077
 
#83

BroadPharm: BP-20905
ref: mol2, SDF, SMILES, flexibase
-0.06,4.53,-47.45,0,6,-1, 328.179, 14
83254074
 
#84

BroadPharm: BP-20910
SureChEMBL: SCHEMBL14642773
ref: mol2, SDF, SMILES, flexibase
0.63,2.73,-44.04,1,6,-1, 232.256, 8
19535504
 
#85

eMolecules: 30367861
Molport: MolPort-002-139-177
BroadPharm: BP-20911
IBScreen: STOCK1S-10425
Pharmeks: PHAR168852...10 total

ref: mol2, SDF, SMILES, flexibase
1.50,-0.86,-109.3,1,5,-2, 208.217, 1
mid: mol2, SDF, SMILES, flexibase
1.04,0.91,-31.88,2,5,-1, 209.225, 1

Similar to: 34329719,
83254073
 
#86

BroadPharm: BP-20914
ref: mol2, SDF, SMILES, flexibase
-2.08,-9.35,-14.69,4,12,0, 394.425, 19
83254070
 
#87

BroadPharm: BP-20915
PubChem: 60146235
ref: mol2, SDF, SMILES, flexibase
-0.87,-0.78,-64.62,1,10,-1, 289.268, 13
83254068
 
#88

BroadPharm: BP-20916
PubChem: 60146236
ref: mol2, SDF, SMILES, flexibase
0.64,-2.12,-6.96,3,6,0, 240.259, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,-4.63,-40.93,2,6,-1, 239.251, 2
mid: mol2, SDF, SMILES, flexibase
0.49,-4.66,-40.82,2,6,-1, 239.251, 2
83254066
 
#89

BroadPharm: BP-20921
PubChem: 54576394
ref: mol2, SDF, SMILES, flexibase
4.25,11.26,-12.33,0,5,0, 349.386, 6
83254065
 
#90

BroadPharm: BP-20929
PubChem: 60146238
SureChEMBL: SCHEMBL14343042
ref: mol2, SDF, SMILES, flexibase
-1.75,3.65,-159.66,1,10,-3, 349.312, 16
lo: mol2, SDF, SMILES, flexibase
-1.75,1.67,-101.89,2,10,-2, 350.32, 16
83254062
 
#91

BroadPharm: BP-20945
PubChem: 60146239
ref: mol2, SDF, SMILES, flexibase
0.15,0.53,-10.11,1,4,0, 208.279, 9
83254059
 
#92

BroadPharm: BP-20946
SureChEMBL: SCHEMBL888204
ref: mol2, SDF, SMILES, flexibase
-0.47,1.51,-14.91,1,7,0, 340.438, 18
83254055
 
#93

BroadPharm: BP-20947
ref: mol2, SDF, SMILES, flexibase
1.47,7.06,-12.57,0,7,0, 380.503, 18
83254053
 
#94

BroadPharm: BP-20948
ref: mol2, SDF, SMILES, flexibase
0.48,4.6,-12.97,0,5,0, 278.37, 13
83254051
 
#95

BroadPharm: BP-20949
ref: mol2, SDF, SMILES, flexibase
1.88,6.41,-9.49,0,5,0, 292.397, 12
83254050
 
#96

BroadPharm: BP-20950
ref: mol2, SDF, SMILES, flexibase
1.68,6.74,-11.31,0,6,0, 336.45, 15
83254047
 
#97

BroadPharm: BP-20951
ref: mol2, SDF, SMILES, flexibase
1.42,5.45,-5.28,0,4,0, 250.36, 10
38917157
 
#98

BroadPharm: BP-20960
Sigma Aldrich (Building Blocks): 767751|ALDRICH
PubChem: 10465720
SureChEMBL: SCHEMBL3909088
ref: mol2, SDF, SMILES, flexibase
-0.52,-0.11,-7.49,1,4,0, 210.295, 10
83254045
 
#99

BroadPharm: BP-20963
ref: mol2, SDF, SMILES, flexibase
1.92,4.09,-94.6,1,9,-2, 333.337, 13
lo: mol2, SDF, SMILES, flexibase
1.92,2.11,-49.76,2,9,-1, 334.345, 13
83254043
 
#100

BroadPharm: BP-20966
ref: mol2, SDF, SMILES, flexibase
-1.10,-5.88,-11.22,3,9,0, 276.293, 12

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 = 677 ) limit 0,100

Smiles were