ZINC ID	Supplier information; Representations Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB Annotations; Similarity	Structure Click for quick 3D display
8628578   #1	ChemMol: 96700160 eMolecules: 1867815, 474875 Scientific Exchange (make on demand): Z-016469 Acros Organics: 40025 AK Scientific: U862...109 total ref: mol2, SDF, SMILES, flexibase 1.78,6.41,-10.79,1,2,0, 195.221, 0 Similar to: 38418448, 39244351, 39296378,
19826465   #2	Aldrich CPR: S345393|ALDRICH Florida Heterocyclic Compounds: 3606 Molport BB: MolPort-001-816-278 Ryan Scientific BB: 073-48445 Sigma Aldrich (Building Blocks): 555843|ALDRICH...11 total ref: mol2, SDF, SMILES, flexibase 1.68,5.7,-19.24,1,3,0, 207.273, 2 Similar to: 32232221, 34429458,
1641089   #3	ChemMol: 1033785, 1032485, 1034072, 1034756 eMolecules: 484972 Acros Organics: 17371 AKOS: AKOS000120953 Alfa-Aesar: A12586...76 total ref: mol2, SDF, SMILES, flexibase 4.40,10.03,-4.17,0,0,0, 218.346, 3 Similar to: 32192521,
19143227   #4	eMolecules: 1221250 Molport: MolPort-001-932-781 AKOS: AKOS000613527 Asinex: BAS00436530 Florida Heterocyclic Compounds: 3306...18 total ref: mol2, SDF, SMILES, flexibase 2.77,5.13,-10.06,1,5,0, 259.7, 3 Similar to: 197038,
19118778   #5	Florida Heterocyclic Compounds: 3305 TimTec: ST50985706 Alfa Chemistry (Depleted): ACM111184646 ChemDB: 4664425 PubChem: 3697999...6 total ref: mol2, SDF, SMILES, flexibase 2.91,5.24,-9.96,1,5,0, 304.151, 3
19170090   #6	Florida Heterocyclic Compounds: 3192 ChemDB: 4664343 PubChem: 142223 Ambinter: Amb10554052 ref: mol2, SDF, SMILES, flexibase 0.98,2.14,-4.17,0,4,0, 192.266, 0 mid: mol2, SDF, SMILES, flexibase 0.98,3.71,-28.56,1,4,1, 193.274, 0
19934360   #7	Molport: MolPort-002-474-635 Florida Heterocyclic Compounds: 3002 Life Chemicals: F2189-0189 Life Chemicals Building Blocks: F2189-0189 Mcule: MCULE-3061597534...12 total ref: mol2, SDF, SMILES, flexibase 2.34,4.2,-4.22,0,2,0, 194.665, 2 Similar to: 26513817, 40177195, 40177196,
19934358   #8	Molport: MolPort-002-474-635 Florida Heterocyclic Compounds: 3002 Life Chemicals: F2189-0189 Life Chemicals Building Blocks: F2189-0189 Mcule: MCULE-3061597534...12 total ref: mol2, SDF, SMILES, flexibase 2.34,4.97,-5.51,0,2,0, 194.665, 2 Similar to: 19934360, 26513817, 40177195, 40177196, ... 6 in total.
18201386   #9	eMolecules: 764917, 3728717 Molport: MolPort-002-689-475, MolPort-002-474-625 Scientific Exchange (make on demand): POD_72/0911 AKOS: AKOS003231917 Florida Heterocyclic Compounds: 2984...25 total ref: mol2, SDF, SMILES, flexibase 3.68,8.84,-14.91,1,3,0, 272.307, 2 mid: mol2, SDF, SMILES, flexibase 4.14,6.92,-51.8,0,3,-1, 271.299, 2 Similar to: 34619118, 2155069, 1323723, 5917320, 5917321, ... 7 in total.
5425416   #10	Bosche Scientific: M11690 Florida Heterocyclic Compounds: 2977 BOC Sciences BB (Depleted): 15805-10-4 PubChem: 85114 SureChEMBL: SCHEMBL501616...5 total ref: mol2, SDF, SMILES, flexibase 2.55,3.27,-17.55,2,6,0, 250.265, 2 mid: mol2, SDF, SMILES, flexibase 2.55,3.4,-13.41,2,6,0, 250.265, 2 mid: mol2, SDF, SMILES, flexibase 2.55,3.39,-14.63,2,6,0, 250.265, 2 hi: mol2, SDF, SMILES, flexibase 2.55,3.14,-46.22,1,6,-1, 249.257, 2 hi: mol2, SDF, SMILES, flexibase 2.55,3.38,-46.05,1,6,-1, 249.257, 2 hi: mol2, SDF, SMILES, flexibase 2.55,3.29,-15.96,2,6,0, 250.265, 2 Similar to: 34423507, 34423509, 34616044,
56344   #11	eMolecules: 17065969, 3728554 Molport: MolPort-002-474-541, MolPort-003-004-514 Scientific Exchange (make on demand): F-249416 AKOS: AKOS001748157, AKOS005438924 Alinda: IBS-0001549...36 total ref: mol2, SDF, SMILES, flexibase 2.06,4.15,-42.71,0,4,-1, 190.178, 2
2567797   #12	Molport: MolPort-002-474-488 AK Scientific: Y5433 Anward: ANW-61627 Ark Pharm Building Blocks: AK-38320 BePharm Building Blocks: B162899...19 total ref: mol2, SDF, SMILES, flexibase 0.99,-2.4,-11.36,2,3,0, 172.187, 1 Similar to: 32199226, 32199229, 32223352, 34562812, ... 4 in total.
18286013   #13	Amidohydrolase AH-EFI: 2?-deoxyadenosine ChemMol: 44027874, 30103236, 44003126, 30103235 eMolecules: 496942 Molport: MolPort-003-929-821 Acros Organics: 22672...195 total ref: mol2, SDF, SMILES, flexibase -1.97,-5.1,-22.79,4,7,0, 227.22, 2 Similar to: 33835487, 33956826, 34218923, 34610159, 34610160, ... 15 in total.
18286010   #14	American Custom Chemicals Corp.: CCH0008510 Bosche Scientific: D2495 Florida Heterocyclic Compounds: 2697 Labotest: LT00454746, LT00440996, LT00138055 Princeton BioMolecular Research: OSSK_578693...20 total ref: mol2, SDF, SMILES, flexibase -1.97,-5.87,-16.07,4,7,0, 227.22, 2 Similar to: 33835487, 33956826, 34218923, 34610159, 34610160, ... 15 in total.
21815562   #15	Ark Pharm Building Blocks: AK-66094 Chembo Pharma: KB-42524 Florida Heterocyclic Compounds: 2636 Matrix Scientific: 052949 ChemDB: 4663927...12 total ref: mol2, SDF, SMILES, flexibase 3.00,5.28,-3.02,1,2,0, 229.121, 3 Similar to: 34551110, 36747520, 21813597, 21814255, 5284560, ... 5 in total.
18158601   #16	ChemMol: 96707816 eMolecules: 666501, 857706, 829640 Molport: MolPort-000-893-643 Scientific Exchange: POD_09/0048 Scientific Exchange (make on demand): R-096626...73 total ref: mol2, SDF, SMILES, flexibase 2.78,7.91,-12.6,1,3,0, 236.274, 2 ref: mol2, SDF, SMILES, flexibase 3.00,8.17,-10.06,0,3,0, 236.274, 2 mid: mol2, SDF, SMILES, flexibase 3.24,6,-8.71,1,3,0, 236.274, 2 Similar to: 25490827, 36450405, 36478145,
19300218   #17	ChemMol: 30202686, 44011516, 30110952 eMolecules: 7730340, 2895476 Molport: MolPort-002-791-781 Scientific Exchange (make on demand): X-048218 ACT Chemical BB: ACT07454...125 total ref: mol2, SDF, SMILES, flexibase -0.71,2.97,-5.92,2,3,0, 165.192, 3
12416739   #18	eMolecules: 25837552, 718139 Molport: MolPort-001-798-205 AK Scientific: 7516AC AKOS: AKOS002937614 Aldrich CPR: S714615|ALDRICH...80 total ref: mol2, SDF, SMILES, flexibase 2.25,3.63,-6.52,1,3,0, 165.192, 3
17885419   #19	Molport: MolPort-000-893-764 Scientific Exchange (make on demand): M-321740 AKOS: AKOS000312935 Chembo Pharma: KB-219741 Enamine Building Blocks: EN300-65929...40 total ref: mol2, SDF, SMILES, flexibase 0.76,1.14,-40.12,0,4,-1, 175.167, 1 Similar to: 34538503,
19118467   #20	Molport: MolPort-001-791-417 Florida Heterocyclic Compounds: 2451 Labotest: LT00080772 Otava: 1055516 Specs Building Blocks: AC-907/25014244...5 total ref: mol2, SDF, SMILES, flexibase 0.40,4.29,-33.46,3,2,1, 145.185, 0
19074717   #21	ChemMol: 30102915, 44002938, 2001052, 1035624, 96700506 eMolecules: 723910 Acros Organics: BTB10673 AK Scientific: L197 AKOS: AKOS000279069...126 total ref: mol2, SDF, SMILES, flexibase 1.77,3.63,-7.32,2,2,0, 144.177, 0 Similar to: 34427538, 38284751, 39269222, 39269224, ... 6 in total.
31829625   #22	Florida Heterocyclic Compounds: 2300 ChEMBL19: CHEMBL1969452 ChemDB: 4663703 PubChem: 362814, 36689155 ref: mol2, SDF, SMILES, flexibase 1.81,6.22,-17.3,0,3,0, 260.12, 3 Similar to: 1618895,
9439022   #23	eMolecules: 1427412 Molport: MolPort-002-474-189 AK Scientific: W3398, V6384 AKOS: AKOS000539941, AKOS009868050 Aldrich CPR: BBO000042|ALDRICH...76 total ref: mol2, SDF, SMILES, flexibase 1.49,5.63,-16.76,1,2,0, 173.215, 0 Similar to: 34519384, 39280922, 40164072, 40164080, 40164100, ... 5 in total.
19934152   #24	Florida Heterocyclic Compounds: 2232 Key Organics Building Blocks: CS-10045, CS-10101 Innovapharm BB Make on Demand: BBV-00081343 ChemDB: 4663651 PubChem: 5096773...10 total ref: mol2, SDF, SMILES, flexibase 2.16,5.09,-5.1,0,2,0, 174.247, 2 Similar to: 19934251, 19934253, 26515909, 26515911, 34397651, ... 9 in total.
19934150   #25	Florida Heterocyclic Compounds: 2232 Key Organics Building Blocks: CS-10045, CS-10101 Innovapharm BB Make on Demand: BBV-00081343 ChemDB: 4663651 PubChem: 5096773...10 total ref: mol2, SDF, SMILES, flexibase 2.16,5.14,-5.23,0,2,0, 174.247, 2 Similar to: 19934152, 19934251, 19934253, 26515909, 26515911, ... 9 in total.
19328005   #26	Florida Heterocyclic Compounds: 2144 ChemDB: 4663582 PubChem: 3794574, 44887327 ref: mol2, SDF, SMILES, flexibase -3.24,1.74,-24.88,0,5,1, 218.284, 1 Similar to: 6584681,
19300662   #27	eMolecules: 1978277 AKOS: AKOS002163668 Aldrich CPR: S140910|ALDRICH BioBlocks: A1546/0067297 Chemical Block: A1546/0067297...23 total ref: mol2, SDF, SMILES, flexibase 1.63,2.12,-3.17,0,4,0, 262.353, 3 lo: mol2, SDF, SMILES, flexibase 1.63,3.71,-35.75,1,4,1, 263.361, 3 Similar to: 34556061, 35836728, 35861991, 38257967, ... 4 in total.
19300942   #28	eMolecules: 511791 AKOS: AKOS000271311 ChemDiv: 8002-9829 Element Store BB: b2star-5472-71-9 Enamine: Z44101853...36 total ref: mol2, SDF, SMILES, flexibase 1.22,1.92,-9.83,0,5,0, 218.26, 2 Similar to: 5377566,
25760569   #29	Element Store BB: b2star-461641-45-2 Florida Heterocyclic Compounds: 28954, 1925 Sigma Aldrich (Building Blocks): 469262|ALDRICH AKOS BB (make-on-demand): AKOS015888867 ChemDB: 4663400...11 total ref: mol2, SDF, SMILES, flexibase 2.80,6,-9.73,0,5,0, 294.358, 3 Similar to: 32600163, 32600165, 25760564, 4977606, 4977610, ... 7 in total.
25760564   #30	Element Store BB: b2star-461641-45-2 Florida Heterocyclic Compounds: 28954, 1925 Sigma Aldrich (Building Blocks): 469262|ALDRICH AKOS BB (make-on-demand): AKOS015888867 ChemDB: 4663400...11 total ref: mol2, SDF, SMILES, flexibase 2.80,6.27,-9.52,0,5,0, 294.358, 3 Similar to: 25760569, 32600163, 32600165,
509415   #31	eMolecules: 4431609 Molport: MolPort-002-562-987 AKOS: AKOS000673578 Florida Heterocyclic Compounds: 1875 IBScreen: STOCK2S-26963...15 total ref: mol2, SDF, SMILES, flexibase 1.68,4.53,-8.94,1,4,0, 202.213, 3 Similar to: 32145675, 34615247,
18322955   #32	Florida Heterocyclic Compounds: 1842 ChemDB: 4663321 PubChem: 3775253 ref: mol2, SDF, SMILES, flexibase 5.31,9.66,-13.92,2,8,0, 446.518, 7
22937479   #33	Florida Heterocyclic Compounds: 1841 ChemDB: 4663320 PubChem: 3851385, 30741859 SureChEMBL: SCHEMBL1911546 ref: mol2, SDF, SMILES, flexibase 2.10,2.93,-12.72,0,10,0, 434.504, 5 mid: mol2, SDF, SMILES, flexibase 2.10,5.44,-38.97,1,10,1, 435.512, 5 mid: mol2, SDF, SMILES, flexibase 2.10,5.4,-37.96,1,10,1, 435.512, 5
22035878   #34	Florida Heterocyclic Compounds: 1841 ChemDB: 4663320 PubChem: 29963466, 3851385 SureChEMBL: SCHEMBL1911546 ref: mol2, SDF, SMILES, flexibase 2.10,3.29,-11.05,0,10,0, 434.504, 5 mid: mol2, SDF, SMILES, flexibase 2.10,5.86,-42.07,1,10,1, 435.512, 5
22035882   #35	Florida Heterocyclic Compounds: 1841 ChemDB: 4663320 PubChem: 29963470, 3851385 SureChEMBL: SCHEMBL1911546 ref: mol2, SDF, SMILES, flexibase 2.10,3.51,-20.58,0,10,0, 434.504, 5 mid: mol2, SDF, SMILES, flexibase 2.10,5.88,-52.14,1,10,1, 435.512, 5
32220464   #36	Florida Heterocyclic Compounds: 1838, 1829 ChemDB: 4663317, 4663309 PubChem: 40457240, 44887286, 3435189, 39451105, 600535 SureChEMBL: SCHEMBL15063194 Ambinter: Amb10553222...11 total ref: mol2, SDF, SMILES, flexibase 2.01,5.66,-5.74,0,4,0, 249.31, 5 Similar to: 33968834, 34551047, 34591518, 34606546, 41806618, ... 22 in total.
32220463   #37	Florida Heterocyclic Compounds: 1838, 1829 ChemDB: 4663317, 4663309 PubChem: 40457241, 44887286, 3435189, 39451104, 600535 SureChEMBL: SCHEMBL15063194 Ambinter: Amb10553222...11 total ref: mol2, SDF, SMILES, flexibase 2.01,5.6,-5.88,0,4,0, 249.31, 5 Similar to: 32220464, 33968834, 34551047, 34591518, 34606546, ... 27 in total.
18825333   #38	Molport: MolPort-002-473-805 Chembo Pharma: KB-52647 Florida Heterocyclic Compounds: 1792 Molport BB: MolPort-002-473-805 Sigma Aldrich (Building Blocks): SML0280|SIGMA...18 total ref: mol2, SDF, SMILES, flexibase 2.90,5.6,-9.22,2,4,0, 262.268, 0 Similar to: 33917476, 34031999, 34322083, 34335568, 38447132, ... 5 in total.
8579890   #39	ChemMol: 1035715, 30100568, 97800289, 2001048, 44000854, 96700198 eMolecules: 520174, 7533073 Molport: MolPort-003-986-116 Acorn PharmaTech: ACN-S003404 Acros Organics: 12189...175 total ref: mol2, SDF, SMILES, flexibase 0.65,4.33,-15.71,1,2,0, 145.161, 0 lo: mol2, SDF, SMILES, flexibase 1.95,2.39,-30.88,2,2,1, 146.169, 0 Similar to: 39296378, 2583871,
8579298   #40	ChemMol: 2001085, 96700272, 30106059, 83603597, 44005115, 97800317 eMolecules: 45485080, 32270981 Molport: MolPort-001-572-853 Scientific Exchange (make on demand): M-171918 Acorn PharmaTech: ACN-P000952...291 total ref: mol2, SDF, SMILES, flexibase 1.16,3.55,-9.35,1,2,0, 145.161, 0 Similar to: 39244302, 3944941,
19170248   #41	Florida Heterocyclic Compounds: 1646 ChemDB: 4663169 PubChem: 143019 ref: mol2, SDF, SMILES, flexibase 0.60,0.55,-4.75,0,4,0, 168.244, 0 mid: mol2, SDF, SMILES, flexibase 0.60,2.1,-31.03,1,4,1, 169.252, 0 mid: mol2, SDF, SMILES, flexibase 0.60,2.09,-28.3,1,4,1, 169.252, 0
23379482   #42	Florida Heterocyclic Compounds: 1645 Innovapharm Make-on-Demand: VT-00681782 Otava (Virtual): 4570805 ChemDB: 4663168 Collaborative Drug Discovery: 6206...14 total ref: mol2, SDF, SMILES, flexibase 0.68,1.95,-5.98,0,4,0, 172.228, 2 Similar to: 31554351, 32139318, 32139329, 32139367, ... 8 in total.
13515858   #43	eMolecules: 479284 Molport: MolPort-001-759-198 Scientific Exchange (make on demand): Z-029389 Acros Organics: 34883 Aldrich CPR: T161470|ALDRICH...66 total ref: mol2, SDF, SMILES, flexibase -0.34,2.03,-9.02,0,2,0, 95.101, 0
31947074   #44	Florida Heterocyclic Compounds: 1590 ChemDB: 4663122 PubChem: 421291, 49793443, 11277061, 36690917 SureChEMBL: SCHEMBL14761736, SCHEMBL14675423 Ambinter: Amb10553074...9 total ref: mol2, SDF, SMILES, flexibase -2.84,6.72,-28.47,0,2,1, 137.206, 1 Similar to: 39274960, 1719646, 388041, 19014797, ... 4 in total.
19170383   #45	Chembo Pharma: KB-220626 Florida Heterocyclic Compounds: 1520 ChemDB: 4663071 PubChem: 3798877, 44887228, 3798878 ref: mol2, SDF, SMILES, flexibase 1.59,2.92,-4.49,3,3,0, 221.087, 4 mid: mol2, SDF, SMILES, flexibase 1.59,2.7,-41.29,4,3,1, 222.095, 4 mid: mol2, SDF, SMILES, flexibase 1.59,3.47,-35.8,4,3,1, 222.095, 4 Similar to: 5784398,
5325068   #46	Florida Heterocyclic Compounds: 1506 ChemDB: 4663062 PubChem: 3252325 SureChEMBL: SCHEMBL918077 ref: mol2, SDF, SMILES, flexibase 1.10,3.11,-11.28,0,4,0, 172.18, 7
12341485   #47	eMolecules: 43049196 Molport: MolPort-002-473-565, MolPort-001-024-689 Scientific Exchange (make on demand): Z-093081 AKOS: AKOS000503115 Aldrich CPR: PH010671|ALDRICH...61 total ref: mol2, SDF, SMILES, flexibase 2.41,1.63,-6.18,1,3,0, 151.165, 2 ref: mol2, SDF, SMILES, flexibase 2.41,1.78,-6.74,1,3,0, 151.165, 2 ref: mol2, SDF, SMILES, flexibase 1.59,1.85,-4.25,0,3,0, 151.165, 3 Similar to: 6281267,
18107015   #48	ChemMol: 97806725, 30104317, 42306988, 44003879, 1201783 eMolecules: 926654 Molport: MolPort-001-549-770, MolPort-000-003-514 AKOS: AKOS001021914 Aldrich CPR: PH010817|ALDRICH...79 total ref: mol2, SDF, SMILES, flexibase 0.85,3.31,-17.1,1,2,0, 123.155, 0
5052967   #49	eMolecules: 32441694 American Custom Chemicals Corp.: CHM0155784 Florida Heterocyclic Compounds: 1374 Mcule: MCULE-7189737631 ChemDB: 4662976...11 total ref: mol2, SDF, SMILES, flexibase -0.02,0.54,-11.3,2,3,0, 148.165, 2 lo: mol2, SDF, SMILES, flexibase -0.02,0.82,-29.28,3,3,1, 149.173, 2 Similar to: 16954992, 36458772, 44260408, 44261134, ... 4 in total.
5331152   #50	ChemMol: 44020423, 96708119 AK Scientific: 2743AC Ark Pharm Building Blocks: AK112541 BePharm Building Blocks: B98958 Boerchem Pharmatech BB: BC639406...25 total ref: mol2, SDF, SMILES, flexibase 1.64,4.45,-7.29,1,2,0, 132.166, 0 lo: mol2, SDF, SMILES, flexibase 1.64,4.7,-28.48,2,2,1, 133.174, 0
4536813   #51	eMolecules: 206842916 Molport: MolPort-001-765-549 Scientific Exchange (make on demand): Z-021839, M-034164 AK Scientific: K008 Alfa-Aesar: L02098...44 total ref: mol2, SDF, SMILES, flexibase 1.01,1.98,-8.62,1,3,0, 149.149, 2 ref: mol2, SDF, SMILES, flexibase 1.28,2.43,-8.94,0,3,0, 149.149, 3 ref: mol2, SDF, SMILES, flexibase 1.01,3.38,-11.13,1,3,0, 149.149, 2
18272321   #52	ChemMol: 42301472 eMolecules: 3763297, 1943376 Molport: MolPort-001-592-121, MolPort-001-587-327 Scientific Exchange (make on demand): M-364810, M-452205 AKOS: AKOS003310144...53 total ref: mol2, SDF, SMILES, flexibase 1.71,-1.77,-46.31,0,4,-1, 161.14, 1 Similar to: 34560584, 39318490,
157180   #53	ChemMol: 96713683 eMolecules: 477129 Molport: MolPort-001-766-704 Scientific Exchange (make on demand): POD_22/0694 Acros Organics: 17633...74 total ref: mol2, SDF, SMILES, flexibase 0.91,1.69,-9.26,2,4,0, 162.148, 0
17970819   #54	ChemMol: 97801516, 96700948, 30110841, 44009505, 42305460 eMolecules: 835678 Scientific Exchange (make on demand): Z-044483, POD_14/0938 TCM Database @ Taiwan: tcm03_007230 Acorn PharmaTech: ACN-S003374...146 total ref: mol2, SDF, SMILES, flexibase 0.99,3.46,-10.77,1,3,0, 146.149, 0 hi: mol2, SDF, SMILES, flexibase 1.44,1.4,-44.99,0,3,-1, 145.141, 0 Similar to: 34604779,
18187630   #55	AK Scientific: V4741 AKOS: AKOS015850366 Anward: ANW-25865 Ark Pharm Building Blocks: AK129049 Bide Pharmatech BB: BD107822...43 total ref: mol2, SDF, SMILES, flexibase 0.99,2.46,-9.86,2,4,0, 231.038, 0 hi: mol2, SDF, SMILES, flexibase 1.86,1.7,-36.44,1,4,1, 230.03, 0 hi: mol2, SDF, SMILES, flexibase 1.90,0.31,-40.97,1,4,-1, 230.03, 0
19205518   #56	Molport: MolPort-001-917-350 AKOS: AKOS000567677 Asinex: BAS00170309 Florida Heterocyclic Compounds: 1187 Labotest: LT00261485...24 total ref: mol2, SDF, SMILES, flexibase -4.04,0.17,-29.48,0,4,1, 155.225, 0 Similar to: 39242267,
19075763   #57	Amidohydrolase AH-EFI: 4-dimethylaminopyrid ChemMol: 30202462, 96703683, 44003010, 97804507, 30103014, 1201379, 96700301 eMolecules: 478152 Acros Organics: 14827 ACT Chemical BB: ACT01613...282 total ref: mol2, SDF, SMILES, flexibase 0.75,3.14,-4.61,0,2,0, 122.171, 1 Similar to: 39050639, 164674,
19118456   #58	ChemMol: 30105248, 44004492 eMolecules: 534292 Molport: MolPort-001-769-429 Acros Organics: 10358 AK Scientific: W6843...82 total ref: mol2, SDF, SMILES, flexibase 1.36,2.76,-4.89,2,2,0, 122.171, 0 Similar to: 39048555, 39051455,
5326306   #59	Molport: MolPort-028-912-471 Alinda: IBS-B0027181 Alinda Building Blocks: ALBB-027181 Element Store BB: b2star-207291-72-3 Florida Heterocyclic Compounds: 1063...25 total ref: mol2, SDF, SMILES, flexibase 0.68,3.23,-42.71,0,5,-1, 170.144, 3 Similar to: 14980372,
20436538   #60	eMolecules: 2723315 Molport: MolPort-002-473-355 AK Scientific: 3028AE Ark Pharm Building Blocks: AK161469 Bide Pharmatech BB: BD172141...24 total ref: mol2, SDF, SMILES, flexibase 0.55,1.54,-10.78,1,3,0, 135.17, 0 Similar to: 34380563, 34973792, 34973794,
20436526   #61	eMolecules: 2723315 Molport: MolPort-002-473-355 AK Scientific: 3028AE Ark Pharm Building Blocks: AK161469 Bide Pharmatech BB: BD172141...27 total ref: mol2, SDF, SMILES, flexibase 0.55,1.53,-8.87,1,3,0, 135.17, 0 Similar to: 34380563, 34973792, 34973794,
142824   #62	eMolecules: 474182 L99A/M102Q binders: ACETANILIDE Scientific Exchange (make on demand): Z-078311 Acros Organics: 15081 AF ChemPharm: CP/2V-008...253 total ref: mol2, SDF, SMILES, flexibase 1.16,3.39,-8.79,1,2,0, 135.166, 1 Similar to: 2581651, 34396225,
19721231   #63	ChemMol: 97804656, 96705440, 1032591, 44011414 AK Scientific: W4950 AKOS: AKOS010631022 Aldrich CPR: SYX00280|ALDRICH Angene Building Blocks: AGN-PC-07H7WW...57 total ref: mol2, SDF, SMILES, flexibase 2.12,5,-3.88,0,2,0, 201.067, 1 Similar to: 2144277,
163377   #64	ChemMol: 30116660 eMolecules: 506173 Scientific Exchange (make on demand): R-064251 Acros Organics: 11674 AF ChemPharm: CP/8V-013...62 total ref: mol2, SDF, SMILES, flexibase 0.95,3.88,-11.39,0,2,0, 124.139, 0 Similar to: 39347490,
152996   #65	eMolecules: 479292 Molport: MolPort-001-497-861 Scientific Exchange (make on demand): T-060946 TCM Database @ Taiwan: 29606 Acros Organics: 15933...440 total ref: mol2, SDF, SMILES, flexibase 0.76,1.27,-8.69,2,2,0, 121.139, 1 Similar to: 34545530,
4528806   #66	ChemMol: 44016787 eMolecules: 206843042 L99A non-binders: BENZALDEHYDE-OXIME Molport: MolPort-000-883-500 AK Scientific: R588...91 total ref: mol2, SDF, SMILES, flexibase 2.36,2.47,-5.63,1,2,0, 121.139, 1 ref: mol2, SDF, SMILES, flexibase 1.54,2.55,-3.29,0,2,0, 121.139, 2 ref: mol2, SDF, SMILES, flexibase 2.36,2.32,-5.07,1,2,0, 121.139, 1 Similar to: 33838556,
12866695   #67	eMolecules: 846595 Scientific Exchange (make on demand): Z-076370 AKOS: AKOS000307967 Aldrich CPR: S602906|ALDRICH Alinda: IVK/8158349...41 total ref: mol2, SDF, SMILES, flexibase 1.16,1.02,-5.79,1,3,0, 125.127, 1
9638365   #68	ChemMol: 96700715, 51500098, 30111283, 83601265, 44002761 eMolecules: 1971733, 501304 Molport: MolPort-002-473-089, MolPort-000-004-077 ACT Chemical BB: ACT08283 AK Scientific: N341...80 total ref: mol2, SDF, SMILES, flexibase 0.76,2.05,-12.44,1,2,0, 109.128, 0
8579638   #69	ChemMol: 44005385, 83603651, 96700290 eMolecules: 13122188, 714377, 3725699 Molport: MolPort-002-472-997, MolPort-004-916-819, MolPort-002-461-915 AKOS: AKOS000401579, AKOS000117992, AKOS000121150 Aldrich CPR: S368512|ALDRICH...121 total ref: mol2, SDF, SMILES, flexibase 0.32,0.47,-15.99,1,3,0, 124.143, 0 Similar to: 25491441, 39052122, 39052261,
19230648   #70	eMolecules: 3725850 Molport: MolPort-002-473-085 AKOS: AKOS000431604 Ark Pharm Building Blocks: AK123580 Chembo Pharma: KB-245775...25 total ref: mol2, SDF, SMILES, flexibase 1.74,2.87,-4.11,1,2,0, 142.589, 1 Similar to: 5353804, 5769391,
19596906   #71	ChemMol: 30111270, 44008424 eMolecules: 519254 Molport: MolPort-016-579-060 A&J Pharmtech: AJ-02753 Acorn PharmaTech: ACN-S003853...81 total ref: mol2, SDF, SMILES, flexibase 1.71,2.77,-4.14,2,2,0, 187.04, 0
19735096   #72	ChemMol: 44008429, 30101314 eMolecules: 517259 Scientific Exchange (make on demand): F-393158 Acorn PharmaTech: ACN-S003690 Acros Organics: XBX00112...80 total ref: mol2, SDF, SMILES, flexibase 1.88,2.8,-5.08,2,2,0, 187.04, 0
8614604   #73	Molport: MolPort-000-877-530, MolPort-002-473-073 AKOS: AKOS000320471 Chembo Pharma: KB-250596 Chemstep: 18548, 20142 Florida Heterocyclic Compounds: 569...31 total ref: mol2, SDF, SMILES, flexibase -0.66,3.64,-21.61,1,5,0, 150.141, 0 hi: mol2, SDF, SMILES, flexibase -0.21,2.54,-48.72,0,5,-1, 149.133, 0 Similar to: 39274251,
8698070   #74	ChemMol: 44033278, 97802120, 30115613, 1032920 eMolecules: 525653 Molport: MolPort-000-874-963, MolPort-002-473-058 Acorn PharmaTech: ACN-S003260 AK Scientific: W9237...75 total ref: mol2, SDF, SMILES, flexibase 1.72,2.66,-8.92,1,2,0, 188.024, 0
3260388   #75	eMolecules: 1165190 Molport: MolPort-001-915-558 AKOS: AKOS000629650 Chembo Pharma: KB-225305 Enamine: Z56822474...15 total ref: mol2, SDF, SMILES, flexibase 0.06,0.95,-14.72,1,3,0, 112.132, 0 Similar to: 39270337,
3199631   #76	ChemMol: 1031116, 44019677, 96700609, 1031115 eMolecules: 926398, 4859797 Molport: MolPort-002-853-442, MolPort-001-764-732 Scientific Exchange: POD_03/0540 Scientific Exchange (make on demand): Q-014033...115 total ref: mol2, SDF, SMILES, flexibase 0.08,1.67,-9,0,3,0, 112.132, 0 ref: mol2, SDF, SMILES, flexibase 0.06,1.41,-13.66,1,3,0, 112.132, 0 mid: mol2, SDF, SMILES, flexibase 0.51,-0.57,-6.64,1,3,0, 112.132, 0
19944846   #77	Molport: MolPort-002-472-972 AK Scientific: 2266AF Alinda Building Blocks: ALBB-014514 Capot Chemical: 19811 Chembo Pharma: KB-165827...25 total ref: mol2, SDF, SMILES, flexibase 0.20,-1.02,-12.35,4,5,0, 138.13, 1 Similar to: 39050839, 4976322,
17946259   #78	ChemMol: 44005938, 30107439 eMolecules: 1860650 Molport: MolPort-003-800-749 AK Scientific: Z4020 AKOS: AKOS002261866...98 total ref: mol2, SDF, SMILES, flexibase 0.94,1.7,-8.34,1,3,0, 142.183, 1
8579610   #79	eMolecules: 720748 Scientific Exchange (make on demand): POD_30/0017 AKOS: AKOS000304645 Alinda: IBS-0003691 American Custom Chemicals Corp.: CHM0020863...50 total ref: mol2, SDF, SMILES, flexibase 1.61,0.33,-7.01,1,3,0, 111.1, 1 ref: mol2, SDF, SMILES, flexibase 1.61,1.41,-8.06,1,3,0, 111.1, 1
967325   #80	ChemMol: 83601477, 44008657, 1201364 eMolecules: 521853 Acros Organics: 12185 ACT Chemical BB: ACT07256 AK Scientific: P818...129 total ref: mol2, SDF, SMILES, flexibase 0.65,1.11,-26.81,1,2,0, 95.101, 0 mid: mol2, SDF, SMILES, flexibase 0.65,-0.11,-5.21,1,2,0, 95.101, 0 hi: mol2, SDF, SMILES, flexibase 0.65,0.66,-40.82,0,2,-1, 94.093, 0 lo: mol2, SDF, SMILES, flexibase -0.27,1.59,-41.63,1,2,1, 96.109, 0
19735874   #81	ChemMol: 30108596, 97801378, 1033117, 1203130, 44001022, 51500759 Molport: MolPort-001-769-336 A&J Pharmtech: AJ-01185, AJ-01087 Acros Organics: 42950 ACT Chemical BB: ACT04480...86 total ref: mol2, SDF, SMILES, flexibase 1.54,1.87,-6.41,2,2,0, 128.562, 0
19143844   #82	ChemMol: 44001742, 42305354, 42307630, 97804506, 1203206, 30101324 eMolecules: 476593 Molport: MolPort-019-922-342, MolPort-016-637-912 Scientific Exchange (make on demand): POD_66/0847 A&J Pharmtech: AJ-02742...132 total ref: mol2, SDF, SMILES, flexibase 1.50,2.07,-3.85,2,2,0, 173.013, 0
8737707   #83	ChemMol: 96703550, 97806486, 1201363, 44008656 eMolecules: 969449, 521835 Molport: MolPort-001-779-837 Acros Organics: 12184 ACT Chemical BB: ACT08592...258 total ref: mol2, SDF, SMILES, flexibase 0.36,1.39,-12.19,1,2,0, 95.101, 0
8672866   #84	ChemMol: 96703882 Acorn PharmaTech: ACN-S003257 AK Scientific: I204 Aldrich CPR: CDS003419|ALDRICH Alfa-Aesar: H27549...44 total ref: mol2, SDF, SMILES, flexibase 0.32,2.46,-9.98,0,2,0, 129.546, 0 mid: mol2, SDF, SMILES, flexibase 1.19,0.32,-5.55,1,2,0, 129.546, 0 mid: mol2, SDF, SMILES, flexibase 1.19,2.14,-32.36,0,2,-1, 128.538, 0 mid: mol2, SDF, SMILES, flexibase 0.99,2.58,-14.13,1,2,0, 129.546, 0
8698076   #85	ChemMol: 30111255, 44021446, 44008631 eMolecules: 481018 Molport: MolPort-000-874-409, MolPort-000-874-442 Acros Organics: 15939 AK Scientific: R794...81 total ref: mol2, SDF, SMILES, flexibase 1.21,1.88,-9.33,1,2,0, 129.546, 0
18995549   #86	ChemMol: 97800747, 30111080, 44006455 eMolecules: 485992 Scientific Exchange (make on demand): POD_66/0849 Acros Organics: BTB07310 AK Scientific: N334...93 total ref: mol2, SDF, SMILES, flexibase 2.24,2.78,-2.39,2,2,0, 251.909, 0
19800985   #87	ChemMol: 44023682, 51502396, 30100116 eMolecules: 1877283 AK Scientific: W8726 AKOS: AKOS000273467 Angene Building Blocks: AGN-PC-0JTWUA...61 total ref: mol2, SDF, SMILES, flexibase 2.04,1.94,-3.04,2,2,0, 251.909, 0
19721329   #88	ChemMol: 97803496, 83603688, 30108672, 44006447 Scientific Exchange (make on demand): F-452230 Acros Organics: 43791 AKOS: AKOS000113326 Aldrich CPR: CDS003338|ALDRICH...67 total ref: mol2, SDF, SMILES, flexibase 2.11,2.63,-3.28,2,2,0, 207.458, 0 Similar to: 39263685,
8672844   #89	ChemMol: 1032891, 44009371 eMolecules: 889447 Molport: MolPort-002-472-914 AK Scientific: Y5041 Alfa-Aesar: L08309...59 total ref: mol2, SDF, SMILES, flexibase 1.82,2.41,-10.47,1,2,0, 163.991, 0 hi: mol2, SDF, SMILES, flexibase 2.27,1.28,-32.86,0,2,-1, 162.983, 0 hi: mol2, SDF, SMILES, flexibase 0.67,-0.88,-16.99,6,12,0, 544.594, 12
8672861   #90	ChemMol: 30115579, 51502365 AK Scientific: W3075, Z4506 AKOS: AKOS015834981 Angene Building Blocks: AGN-PC-0O8C55 Anward: ANW-20618...54 total ref: mol2, SDF, SMILES, flexibase 1.88,3.43,-17.55,1,2,0, 252.893, 0 ref: mol2, SDF, SMILES, flexibase 0.58,3.25,-7.45,0,2,0, 252.893, 0 ref: mol2, SDF, SMILES, flexibase 0.58,3.25,-7.48,0,2,0, 252.893, 0 mid: mol2, SDF, SMILES, flexibase 2.34,2.94,-28.75,0,2,-1, 251.885, 0 lo: mol2, SDF, SMILES, flexibase 2.34,-2.83,-35.11,2,2,1, 253.901, 0
31308455   #91	AsisChem: ASIS-0009 AsisChem Building Blocks: ASIS-0009 Florida Heterocyclic Compounds: 181 Tractus: TRA0155480 Alfa Chemistry (Depleted): ACM6302949...10 total ref: mol2, SDF, SMILES, flexibase 1.22,1.98,-3.14,0,1,0, 135.257, 0 Similar to: 1672780,
8672864   #92	ChemMol: 30108670, 44008158, 2101942, 51503104, 2101515 eMolecules: 531224 Molport: MolPort-003-801-098, MolPort-002-472-869 Scientific Exchange (make on demand): M-814750 ACT Chemical BB: ACT01784...111 total ref: mol2, SDF, SMILES, flexibase -0.34,0.03,-10.08,1,3,0, 96.089, 0 hi: mol2, SDF, SMILES, flexibase 0.11,-0.79,-40.61,0,3,-1, 95.081, 0
31667387   #93	Florida Heterocyclic Compounds: 69 ChemDB: 4662146 PubChem: 263074, 11275020, 36689264 SureChEMBL: SCHEMBL4613764, SCHEMBL8688830, SCHEMBL9503053, SCHEMBL9127870, SCHEMBL7806781 ref: mol2, SDF, SMILES, flexibase 0.94,1.02,-2.04,0,1,0, 93.557, 1 Similar to: 1632445,
15045247   #94	ChemMol: 30116295, 44015363 eMolecules: 24772842, 1949061, 43299375 Molport: MolPort-004-805-059, MolPort-001-002-006 AK Scientific: 2489AD, P161 AKOS: AKOS000291533...85 total ref: mol2, SDF, SMILES, flexibase -0.96,-0.45,-10.89,2,4,0, 85.066, 0
15768095   #95	Florida Heterocyclic Compounds: 3970 ChemDB: 4664923 PubChem: 5185690, 12677870, 26787819 ref: mol2, SDF, SMILES, flexibase -2.37,7.23,-29.59,0,4,1, 229.259, 1
12416741   #96	ChemMol: 30102549 eMolecules: 26916020, 636936, 481632 Scientific Exchange (make on demand): POD_46/0447, Z-049937 Acros Organics: 16185 AK Scientific: S004...101 total ref: mol2, SDF, SMILES, flexibase 3.14,5.69,-9.89,2,3,0, 212.252, 2 ref: mol2, SDF, SMILES, flexibase 2.77,3.39,-5.14,2,3,0, 212.252, 3 lo: mol2, SDF, SMILES, flexibase 2.77,4.42,-28.21,3,3,1, 213.26, 3
8729743   #97	eMolecules: 1960717 Molport: MolPort-002-874-330, MolPort-002-475-288 AK Scientific: 6924AA AKOS: AKOS005070713 Anward: ANW-55676...29 total ref: mol2, SDF, SMILES, flexibase 0.71,5.45,-28.33,1,6,0, 261.233, 3 hi: mol2, SDF, SMILES, flexibase 2.01,5.02,-39.78,0,6,-1, 260.225, 3 Similar to: 34591583,
18142915   #98	eMolecules: 206843734, 493646 Molport: MolPort-003-665-058, MolPort-001-779-701 Scientific Exchange (make on demand): POD_05/0674, X-045173 Acros Organics: 43778 AKOS: AKOS004910138...78 total ref: mol2, SDF, SMILES, flexibase 3.47,7.78,-5.42,0,1,0, 181.238, 2 ref: mol2, SDF, SMILES, flexibase 3.47,6.98,-5.84,0,1,0, 181.238, 2 lo: mol2, SDF, SMILES, flexibase 3.47,7.42,-32.28,1,1,1, 182.246, 2 lo: mol2, SDF, SMILES, flexibase 3.47,8.14,-29.42,1,1,1, 182.246, 2
8612599   #99	ChemMol: 44001999 eMolecules: 1839248 Molport: MolPort-000-003-164, MolPort-002-041-506 AKOS: AKOS015950849 Angene Building Blocks: AGN-PC-0JO61J...54 total ref: mol2, SDF, SMILES, flexibase 1.20,2.65,-11.4,1,2,0, 123.155, 0
19327420   #100	Florida Heterocyclic Compounds: 7825 ChemDB: 4667910 PubChem: 4585752 ref: mol2, SDF, SMILES, flexibase 2.17,6.68,-9.54,0,4,0, 236.363, 8 lo: mol2, SDF, SMILES, flexibase 2.17,7.98,-44.42,1,4,1, 237.371, 8

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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 = 266 ) limit 0,100

Smiles were