ZINC ID	Supplier information; Representations Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB Annotations; Similarity	Structure Click for quick 3D display
13509425   #1	ChemMol: 30100976, 44032024, 44010133 eMolecules: 4363881, 511617 Molport: MolPort-002-506-974 TCM Database @ Taiwan: tcm03_006462, tcm03_002896 Acros Organics: 11784...237 total ref: mol2, SDF, SMILES, flexibase 3.24,7.14,-7.63,1,2,0, 270.372, 0 Similar to: 38539477,
13520815   #2	ChemMol: 2101389, 1203050, 30100431, 2101394, 44000631, 30117292 TCM Database @ Taiwan: 31155, tcm03_006461, 37474 Acorn PharmaTech: ACN-S003579 Acros Organics: 43632 AK Scientific: H061...457 total ref: mol2, SDF, SMILES, flexibase 3.43,4.8,-5.19,2,2,0, 272.388, 0
3815418   #3	eMolecules: 26404990 Molport: MolPort-002-512-277, MolPort-030-084-234 American Custom Chemicals Corp.: CHM0017590 BioSynth: Q-201072 Bosche Scientific: E4111...161 total ref: mol2, SDF, SMILES, flexibase 2.51,1.56,-6.31,3,3,0, 288.387, 0 Similar to: 3881360, 3977996, 3977997, 3977998, 4213126, ... 14 in total.
12493465   #4	Bovine Metabolome: BMDB00163 ChEBI: CHEBI:47933, CHEBI:47937, CHEBI:47935 E. coli Metabolome Database: ECMDB00163 HMDB Drug: HMDB00163 HMDB Drug Metabolites: HMDB00163...17 total ref: mol2, SDF, SMILES, flexibase -4.45,-16.98,-13.82,8,11,0, 342.297, 4 Similar to: 34483472, 34483473, 34657698,
8855117   #5	ChemMol: 44001480, 30100988 Molport: MolPort-023-220-188 Acros Organics: 12225 Aldrich CPR: R464511|ALDRICH Alfa-Aesar: A14459...236 total ref: mol2, SDF, SMILES, flexibase -1.82,-4.43,-23.87,4,9,0, 268.229, 2 hi: mol2, SDF, SMILES, flexibase -1.36,-6.52,-59.54,3,9,-1, 267.221, 2 Similar to: 12898556, 12898564, 16953713, 16953715, 16953716, ... 42 in total.
13517187   #6	Amidohydrolase AH-EFI: Xanthine ChemMol: 30101571, 1032169, 44034124, 96700633 eMolecules: 711812 Molport: MolPort-001-608-721, MolPort-027-837-970, MolPort-002-132-115 Scientific Exchange (make on demand): M-737203...225 total ref: mol2, SDF, SMILES, flexibase -1.09,-0.63,-11.05,3,6,0, 152.113, 0 mid: mol2, SDF, SMILES, flexibase -0.63,-2.01,-33.4,2,6,-1, 151.105, 0
85551979   #7	BMRB via PubChem: bmse000232 Bovine Metabolome: BMDB00757 HMDB Drug: HMDB00757 HMDB Drug Metabolites: HMDB00757 HMDB Endogenous: HMDB00757...11 total ref: mol2, SDF, SMILES, flexibase -5.65,-29.72,-20.74,14,21,0, 666.579, 10
31259460   #8	FineTech: FT-0605303 Toronto Research Chemicals: M323277 Biocyc via PubChem: CPD-3183 BOC Sciences BB (Depleted): 21446-46-8 Bovine Metabolome: BMDB01009...27 total ref: mol2, SDF, SMILES, flexibase -3.16,5.88,-27.75,0,2,1, 177.271, 1 Similar to: 31519473, 39289698, 2383105, 1718319, 1718320, ... 7 in total.
22063424   #9	Bovine Metabolome: BMDB01009 ChEMBL12: CHEMBL541771 ChemDB: 5220848 Food Database: FDB022367 HMDB Drug: HMDB01009...16 total ref: mol2, SDF, SMILES, flexibase -3.16,5.82,-27.72,0,2,1, 177.271, 1 Similar to: 31259460, 31519473, 39289698,
5419315   #10	Bovine Metabolome: BMDB01010 Food Database: FDB022368 HMDB Drug: HMDB01010 HMDB Drug Metabolites: HMDB01010 HMDB Endogenous: HMDB01010...12 total ref: mol2, SDF, SMILES, flexibase -3.05,5.66,-35,0,2,1, 161.228, 1 lo: mol2, SDF, SMILES, flexibase -3.05,5.95,-87.56,1,2,2, 162.236, 1 Similar to: 31502610, 5159450,
5159450   #11	Toronto Research Chemicals: N425750 Biocyc via PubChem: CPD-3186 Bovine Metabolome: BMDB01010 Food Database: FDB022368 HMDB Drug: HMDB01010...14 total ref: mol2, SDF, SMILES, flexibase -3.05,5.69,-35.01,0,2,1, 161.228, 1 lo: mol2, SDF, SMILES, flexibase -3.05,5.98,-87.61,1,2,2, 162.236, 1 Similar to: 5419315, 31502610,
402766   #12	Molport: MolPort-001-742-588 AK Scientific: 4205AE Alfa-Aesar: L11873 American Custom Chemicals Corp.: CCH0006756 AnalytiCon Discovery NP: NP-010650...124 total ref: mol2, SDF, SMILES, flexibase 0.41,4.31,-11.15,0,3,0, 176.219, 1 lo: mol2, SDF, SMILES, flexibase 0.41,4.83,-43.66,1,3,1, 177.227, 1 Similar to: 6418213, 32166474, 32166475, 34380907, 36459288, ... 23 in total.
1217   #13	Alfa-Aesar: L11873 BOC Sciences BB: 110952-70-0 Chembo Pharma: KB-219422 Molport BB: MolPort-003-846-021 Ryan Scientific BB: 074-62406...61 total ref: mol2, SDF, SMILES, flexibase 0.41,4.17,-10.68,0,3,0, 176.219, 1 lo: mol2, SDF, SMILES, flexibase 0.41,4.68,-43.97,1,3,1, 177.227, 1 Similar to: 402766, 6418212, 6418213,
66104   #14	ChemMol: 44024129, 42301312 Molport: MolPort-001-736-385 AKOS: AKOS004120085 Anward: ANW-17558 BioSynth: A-1300...60 total ref: mol2, SDF, SMILES, flexibase 0.91,1.46,-14.44,3,4,0, 218.256, 3 Similar to: 6567526, 32198176, 33828303, 33828305, 33828306, ... 5 in total.
6920404   #15	Acros Organics: 22594 BioSynth: W-201815 Sigma Aldrich (Building Blocks): 851493|ALDRICH, M8378|SIGMA Biocyc via PubChem: MALTOTRIOSE Bovine Metabolome: BMDB06857...34 total ref: mol2, SDF, SMILES, flexibase -5.25,-23.42,-16,11,16,0, 504.438, 7 Similar to: 3830982, 3830983, 3830984, 3830985, 3977952, ... 9 in total.
8217411   #16	BioSynth: W-201815 Sigma Aldrich (Building Blocks): 851493|ALDRICH Biocyc via PubChem: MALTOTRIOSE Bovine Metabolome: BMDB01262 E. coli Metabolome Database: ECMDB01262...15 total ref: mol2, SDF, SMILES, flexibase -5.25,-23.55,-15.09,11,16,0, 504.438, 7 Similar to: 36462605, 36470471, 3830982, 3830983, 3830984, ... 11 in total.
85479227   #17	Biocyc via PubChem: MALTOTETRAOSE Bovine Metabolome: BMDB01296 ChEBI: CHEBI:61988 E. coli Metabolome Database: ECMDB01296 HMDB Drug: HMDB01296...14 total ref: mol2, SDF, SMILES, flexibase -5.69,-29.9,-19.84,14,21,0, 666.579, 10
85552114   #18	Bovine Metabolome: BMDB01296 E. coli Metabolome Database: ECMDB01296 HMDB Drug: HMDB01296 HMDB Drug Metabolites: HMDB01296 HMDB Endogenous: HMDB01296...9 total ref: mol2, SDF, SMILES, flexibase -5.69,-30.01,-19.08,14,21,0, 666.579, 10
3869576   #19	Ark Pharm Building Blocks: AK-63191 Chembo Pharma: KB-243961 Molport BB: MolPort-003-849-612 Toronto Research Chemicals: N662002, N662000 Tractus: TRA0161020...22 total ref: mol2, SDF, SMILES, flexibase 0.17,-1.82,-10.74,1,3,0, 162.192, 1 lo: mol2, SDF, SMILES, flexibase 0.17,-1.71,-39.86,2,3,1, 163.2, 1 Similar to: 2379161,
2379161   #20	Ark Pharm Building Blocks: AK-63191 Chembo Pharma: KB-243961 Molport BB: MolPort-003-849-612 Toronto Research Chemicals: N662002, N662000 Tractus: TRA0161020...20 total ref: mol2, SDF, SMILES, flexibase 0.17,-1.82,-10.73,1,3,0, 162.192, 1 lo: mol2, SDF, SMILES, flexibase 0.17,-1.71,-39.86,2,3,1, 163.2, 1 Similar to: 3869576,
3869580   #21	ChemMol: 97600913 American Custom Chemicals Corp.: RME0000008 ChiralBlock BioScience BB: 1189 Toronto Research Chemicals: H924502, H924500, H924505 Biocyc via PubChem: CPD-2750...29 total ref: mol2, SDF, SMILES, flexibase -0.50,1.06,-11.82,1,4,0, 192.218, 1 lo: mol2, SDF, SMILES, flexibase -0.50,-2.49,-40.85,2,4,1, 193.226, 1 lo: mol2, SDF, SMILES, flexibase -0.50,1.6,-42.29,2,4,1, 193.226, 1
1084   #22	ChemMol: 1032194, 30102480 Scientific Exchange (make on demand): Q-024591 UEFS Natural Products: uefs-497 Acros Organics: 39354, 10816 AK Scientific: O926...382 total ref: mol2, SDF, SMILES, flexibase 0.06,4.9,-11.47,0,6,0, 194.194, 0
18274777   #23	ChemMol: 98000234, 30117015, 44002554, 1202927 eMolecules: 474380 Acros Organics: 10233 ACT Chemical BB: ACT06727 AK Scientific: H865...301 total ref: mol2, SDF, SMILES, flexibase 0.68,0.54,-10.06,2,3,0, 151.165, 1
120234   #24	Apollo Scientific Bioactives: BISC1019 Capot Chemical: 23157 Chembo Pharma: KB-59428 Element Store BB: b2star-611-59-6 MicroCombiChem BB: MCC6915...54 total ref: mol2, SDF, SMILES, flexibase 0.00,3.18,-11.02,1,6,0, 180.167, 0 Similar to: 34436759, 38252123,
4685854   #25	ChemMol: 44031936, 42303025 eMolecules: 489521, 975955 Molport: MolPort-001-783-700 Acros Organics: 20693 AK Scientific: X8852...111 total ref: mol2, SDF, SMILES, flexibase -1.02,1.1,-11.24,2,6,0, 166.14, 0 Similar to: 34436759, 34559404,
18043251   #26	ChemMol: 30107930, 30101047, 30101964 eMolecules: 532235, 594900 Molport: MolPort-001-737-342, MolPort-002-339-588, MolPort-027-720-662 Scientific Exchange (make on demand): K-010702 Acros Organics: 25031...538 total ref: mol2, SDF, SMILES, flexibase 0.00,3.24,-11.33,1,6,0, 180.167, 0 Similar to: 34559404, 38252123,
3812897   #27	ChemMol: 30103881 AK Scientific: H075 American Custom Chemicals Corp.: API0000973 APIChem: AC-2169 BioSynth: Q-201076...137 total ref: mol2, SDF, SMILES, flexibase 3.66,5.85,-5.9,2,2,0, 296.41, 0 Similar to: 3977992, 3977993, 3977994, 4521110, 5211599, ... 29 in total.
5116994   #28	Otava (Virtual): 6431031 BOC Sciences BB (Depleted): 13924-96-4 Bovine Metabolome: BMDB01978 ChemDB: 7639282 Food Database: FDB022776...12 total ref: mol2, SDF, SMILES, flexibase -1.26,-4.11,-9.5,3,5,0, 139.114, 1 Similar to: 34477987, 39255209,
391789   #29	Alfa-Aesar: H29190 Anward: ANW-57632 Apollo Scientific Bioactives: BISC1042 Ark Pharm Building Blocks: AK-59844 BePharm Building Blocks: B110885...53 total ref: mol2, SDF, SMILES, flexibase -1.02,1.03,-10.98,2,6,0, 166.14, 0
2151   #30	ChemMol: 30101273, 80101504 eMolecules: 532231 Scientific Exchange (make on demand): F-446332 Acros Organics: 25882 AK Scientific: Q815...205 total ref: mol2, SDF, SMILES, flexibase -0.95,2.75,-11.27,1,6,0, 180.167, 0
3814360   #31	ChemMol: 30105142, 44004440 Molport: MolPort-002-510-861, MolPort-002-506-880 American Custom Chemicals Corp.: BAR0001824, API0004234 APIChem: AC-16144 FineTech: FT-0601109...145 total ref: mol2, SDF, SMILES, flexibase 3.43,6.99,-5.86,1,2,0, 290.447, 0 Similar to: 3881974, 3881975, 3881976, 3881977, 4015070, ... 139 in total.
895828   #32	BOC Sciences BB: 1892-21-3 Chembo Pharma: KB-223382 Biocyc via PubChem: 5-HYDROXYINDOLE_ACETALDEHYDE Bovine Metabolome: BMDB04073 ChEBI: CHEBI:50157...20 total ref: mol2, SDF, SMILES, flexibase 1.58,-1.28,-8.63,2,3,0, 175.187, 2 Similar to: 3651042,
57344   #33	BOC Sciences BB: 2208-41-5 Chembo Pharma: KB-178583 Sigma Aldrich (Building Blocks): H0627|SIGMA Toronto Research Chemicals: H944625, H944627 BindingDB.org: 82509...32 total ref: mol2, SDF, SMILES, flexibase 0.73,1.48,-15.89,3,5,0, 248.282, 4
12496345   #34	Bovine Metabolome: BMDB04482 Food Database: FDB023375 HMDB Drug: HMDB04482 HMDB Drug Metabolites: HMDB04482 HMDB Endogenous: HMDB04482...9 total ref: mol2, SDF, SMILES, flexibase 0.82,0.51,-14.38,4,8,0, 448.512, 3
4658606   #35	eMolecules: 506257 Molport: MolPort-003-666-648 TCM Database @ Taiwan: tcm03_002536 Acros Organics: 12778 Alfa-Aesar: B21747...95 total ref: mol2, SDF, SMILES, flexibase -0.29,-1.22,-12.1,0,2,0, 94.135, 0
58117   #36	ChemMol: 30112373 eMolecules: 772212 Molport: MolPort-001-740-726 American Custom Chemicals Corp.: API0002587 AnalytiCon Discovery NP: NP-001578...65 total ref: mol2, SDF, SMILES, flexibase 1.63,-1.2,-12.56,4,6,0, 288.255, 1 hi: mol2, SDF, SMILES, flexibase 1.63,-0.21,-53.53,3,6,-1, 287.247, 1 Similar to: 4096948, 4096949, 4098238, 6092228, 31706895, ... 11 in total.
31622970   #37	Bovine Metabolome: BMDB05895 ChemDB: 6693372 Food Database: FDB023786 HMDB Drug: HMDB05895 HMDB Drug Metabolites: HMDB05895...13 total ref: mol2, SDF, SMILES, flexibase 2.98,5.25,-13.01,2,3,0, 286.371, 0
33963989   #38	Bovine Metabolome: BMDB05895 ChemDB: 6693372 Food Database: FDB023786 HMDB Drug: HMDB05895 HMDB Drug Metabolites: HMDB05895...11 total ref: mol2, SDF, SMILES, flexibase 2.98,5.24,-9.34,2,3,0, 286.371, 0 Similar to: 2040733, 3876113, 3876114, 3876115, 4096681, ... 5 in total.
31622969   #39	Bovine Metabolome: BMDB05895 Food Database: FDB023786 HMDB Drug: HMDB05895 HMDB Drug Metabolites: HMDB05895 HMDB Endogenous: HMDB05895...11 total ref: mol2, SDF, SMILES, flexibase 2.98,5.21,-11.31,2,3,0, 286.371, 0
33587910   #40	Bovine Metabolome: BMDB05895 Food Database: FDB023786 HMDB Drug: HMDB05895 HMDB Drug Metabolites: HMDB05895 HMDB Endogenous: HMDB05895...9 total ref: mol2, SDF, SMILES, flexibase 2.98,5.12,-9.36,2,3,0, 286.371, 0 Similar to: 2040733, 3876113, 3876114, 3876115, 4096681, ... 5 in total.
18203737   #41	ChemMol: 44016407, 30102498 eMolecules: 857786, 851378, 529123 Molport: MolPort-000-893-685 Scientific Exchange (make on demand): POD_67/0107, R-064199 Acros Organics: 12746...230 total ref: mol2, SDF, SMILES, flexibase 1.33,4.95,-14.59,1,3,0, 174.203, 1 ref: mol2, SDF, SMILES, flexibase 1.78,5.2,-11.06,0,3,0, 174.203, 1 mid: mol2, SDF, SMILES, flexibase 1.79,3.03,-7.71,1,3,0, 174.203, 1 Similar to: 26516460, 34939306, 34939334, 38458032, 39384909, ... 7 in total.
5764534   #42	American Custom Chemicals Corp.: SHG0000413, RME0000024 Cayman Chemical: 10008519 Chembo Pharma: KB-198889 Sigma Aldrich (Building Blocks): H2898|SIGMA Tetrahedron Building Blocks: TS75756...36 total ref: mol2, SDF, SMILES, flexibase 2.33,-2.71,-6.96,2,3,0, 304.43, 0 Similar to: 8552403, 8552404, 8552405, 8552406, 16890027, ... 29 in total.
13517144   #43	ChemMol: 51501399, 44002125, 30101637 AK Scientific: W7363 AKOS: AKOS015919510 Amadis Chemical: A847591 Anward: ANW-48772...73 total ref: mol2, SDF, SMILES, flexibase -0.07,1.51,-11,2,6,0, 166.14, 0 mid: mol2, SDF, SMILES, flexibase -0.56,0.16,-34.56,1,6,-1, 165.132, 0 Similar to: 34559404,
5239470   #44	Alfa-Aesar: L14860 Element Store BB: b2star-64091-91-4 FineTech: FT-0616837 Tetrahedron Building Blocks: TS39188 Toronto Research Chemicals: M325749...31 total ref: mol2, SDF, SMILES, flexibase 0.59,3.76,-13.22,0,5,0, 207.233, 6
121456   #45	eMolecules: 1073601 Molport: MolPort-001-823-727, MolPort-019-930-887 Scientific Exchange (make on demand): M-317676 AKOS: AKOS003342430 Alinda: IBS-L0033238...56 total ref: mol2, SDF, SMILES, flexibase 1.18,4.52,-15.59,1,4,0, 217.272, 2 Similar to: 33808014, 34977610,
6072259   #46	MicroCombiChem BB: MCC1508 ChemDB: 7623547 HMDB Drug: HMDB13840 HMDB Drug Metabolites: HMDB13840 HMDB Endogenous: HMDB13840...9 total ref: mol2, SDF, SMILES, flexibase 0.75,-1.28,-20.07,1,4,0, 204.229, 2
897103   #47	ChEBI: CHEBI:1864 ChEMBL12: CHEMBL731, CHEMBL37163 ChEMBL19: CHEMBL1795046, CHEMBL37163, CHEMBL731 ChemDB: 5186620 HMDB Drug: HMDB13856...19 total ref: mol2, SDF, SMILES, flexibase 0.10,-0.33,-9.97,2,5,0, 277.088, 5
897095   #48	ChEBI: CHEBI:1864 ChEMBL12: CHEMBL731, CHEMBL37163 ChEMBL19: CHEMBL731, CHEMBL37163 ChemDB: 5186620 HMDB Drug: HMDB13856...21 total ref: mol2, SDF, SMILES, flexibase 0.10,-5.3,-10.27,2,5,0, 277.088, 5
897102   #49	Toronto Research Chemicals: H926301, H926302, H926300 ChEBI: CHEBI:1864 ChEMBL12: CHEMBL37163, CHEMBL731 ChEMBL19: CHEMBL731, CHEMBL37163 ChemDB: 5186620...23 total ref: mol2, SDF, SMILES, flexibase 0.10,-6.05,-10.02,2,5,0, 277.088, 5
5134248   #50	Toronto Research Chemicals: D226400, D226402 ChEMBL12: CHEMBL87658 ChEMBL19: CHEMBL87658 ChemDB: 7618088 HMDB Drug: HMDB13858...20 total ref: mol2, SDF, SMILES, flexibase -0.10,0.64,-11.72,2,4,0, 198.59, 3
5134113   #51	ChEMBL12: CHEMBL87851 ChEMBL19: CHEMBL87851 ChemDB: 7620885 HMDB Drug: HMDB13859 HMDB Drug Metabolites: HMDB13859...14 total ref: mol2, SDF, SMILES, flexibase -0.23,-2.97,-9.75,2,4,0, 198.59, 2 Similar to: 34479540, 1557199,
5134119   #52	ChEMBL12: CHEMBL87851 ChEMBL19: CHEMBL87851 ChemDB: 7620885 HMDB Drug: HMDB13859 HMDB Drug Metabolites: HMDB13859...14 total ref: mol2, SDF, SMILES, flexibase -0.23,-2.8,-8.57,2,4,0, 198.59, 2 Similar to: 34479540, 1557199,
8220699   #53	Alfa-Aesar: L12701, A11037 Chembo Pharma: KB-48839 Sigma Aldrich (Building Blocks): 10907|ALDRICH, 317276|ALDRICH Biocyc via PubChem: CHLOROACETALDEHYDE ChEBI: CHEBI:27871...32 total ref: mol2, SDF, SMILES, flexibase 0.74,1.13,-4.53,0,1,0, 78.498, 1
5181060   #54	ChEMBL12: CHEMBL733, CHEMBL36161 ChEMBL19: CHEMBL733, CHEMBL36161 ChemDB: 5190831 HMDB Drug: HMDB13861 HMDB Drug Metabolites: HMDB13861...15 total ref: mol2, SDF, SMILES, flexibase 0.10,-5.68,-11.44,2,5,0, 277.088, 5 Similar to: 5181061,
5181061   #55	ChEMBL12: CHEMBL733, CHEMBL36161 ChEMBL19: CHEMBL733, CHEMBL36161 ChemDB: 5190831 HMDB Drug: HMDB13861 HMDB Drug Metabolites: HMDB13861...15 total ref: mol2, SDF, SMILES, flexibase 0.10,-5.27,-14.71,2,5,0, 277.088, 5 Similar to: 5181060,
22061255   #56	Toronto Research Chemicals: H960750 Tractus: TRA0038440 BOC Sciences BB (Depleted): 203450-07-1 ChEMBL12: CHEMBL70300 ChEMBL19: CHEMBL70300...13 total ref: mol2, SDF, SMILES, flexibase -0.57,0.4,-16.09,2,7,0, 274.232, 1 Similar to: 22061258, 22061261, 34620376, 34964064, 34964065, ... 10 in total.
22061261   #57	Toronto Research Chemicals: H960750 Tractus: TRA0038440 BOC Sciences BB (Depleted): 203450-07-1 ChEMBL12: CHEMBL70300 ChEMBL19: CHEMBL70300...13 total ref: mol2, SDF, SMILES, flexibase -0.57,0.19,-13.28,2,7,0, 274.232, 1 Similar to: 34620376, 34964064, 34964065,
22061252   #58	Tractus: TRA0038440 BOC Sciences BB (Depleted): 203450-07-1 ChEMBL12: CHEMBL70300 ChEMBL19: CHEMBL70300 HMDB Drug: HMDB13870...12 total ref: mol2, SDF, SMILES, flexibase -0.57,0.21,-13.32,2,7,0, 274.232, 1 Similar to: 22061255, 22061258, 22061261, 34620376, 34964064, ... 10 in total.
22061258   #59	Tractus: TRA0038440 BOC Sciences BB (Depleted): 203450-07-1 ChEMBL12: CHEMBL70300 ChEMBL19: CHEMBL70300 HMDB Drug: HMDB13870...12 total ref: mol2, SDF, SMILES, flexibase -0.57,0.39,-16.08,2,7,0, 274.232, 1 Similar to: 22061261, 34620376, 34964064, 34964065, ... 10 in total.
28361970   #60	ChEMBL12: CHEMBL560448, CHEMBL541454, CHEMBL182442 ChEMBL19: CHEMBL182442, CHEMBL541454 HMDB Drug: HMDB13871 HMDB Drug Metabolites: HMDB13871 HMDB Endogenous: HMDB13871...13 total ref: mol2, SDF, SMILES, flexibase -0.16,-0.43,-15.89,2,7,0, 274.232, 1 mid: mol2, SDF, SMILES, flexibase -0.16,0.38,-40.19,1,7,-1, 273.224, 1 Similar to: 26375974, 26375976,
28361975   #61	ChEMBL12: CHEMBL560448, CHEMBL541454, CHEMBL182442 ChEMBL19: CHEMBL182442, CHEMBL560448 HMDB Drug: HMDB13871 HMDB Drug Metabolites: HMDB13871 HMDB Endogenous: HMDB13871...13 total ref: mol2, SDF, SMILES, flexibase -0.16,-0.25,-17.76,2,7,0, 274.232, 1 mid: mol2, SDF, SMILES, flexibase -0.16,0.56,-43.18,1,7,-1, 273.224, 1 Similar to: 26375974, 26375976,
95617642   #62	HMDB Drug: HMDB13872 HMDB Drug Metabolites: HMDB13872 HMDB Endogenous: HMDB13872 Human Metabolome Database: HMDB13872 SureChEMBL: SCHEMBL10023263...6 total ref: mol2, SDF, SMILES, flexibase -1.83,0.28,-16.05,1,7,0, 274.232, 1
95617643   #63	HMDB Drug: HMDB13872 HMDB Drug Metabolites: HMDB13872 HMDB Endogenous: HMDB13872 Human Metabolome Database: HMDB13872 SureChEMBL: SCHEMBL10023263...6 total ref: mol2, SDF, SMILES, flexibase -1.83,0.44,-16.79,1,7,0, 274.232, 1
5923859   #64	ChemMol: 30105026 APIChem: AC-15965 Bosche Scientific: H3559 Element Store BB: b2star-61837-65-8 FineTech: FT-0604484...32 total ref: mol2, SDF, SMILES, flexibase 1.23,1.83,-9.39,2,5,0, 234.255, 2 Similar to: 2512178,
2512178   #65	ChemMol: 30105026 APIChem: AC-15965 Bosche Scientific: H3559 Element Store BB: b2star-61837-65-8 Sigma Aldrich (Building Blocks): UC126|SIGMA...29 total ref: mol2, SDF, SMILES, flexibase 1.23,1.74,-8.92,2,5,0, 234.255, 2 Similar to: 5923859,
6116532   #66	BOC Sciences BB (Depleted): 28129-90-0 HMDB Drug: HMDB13895, HMDB60866 HMDB Drug Metabolites: HMDB60866, HMDB13895 HMDB Endogenous: HMDB13895 Human Metabolome Database: HMDB13895...12 total ref: mol2, SDF, SMILES, flexibase 0.13,-0.95,-11.08,4,6,0, 286.287, 2 mid: mol2, SDF, SMILES, flexibase 0.32,-3.47,-47.26,3,6,-1, 285.279, 2
6116533   #67	BOC Sciences BB (Depleted): 28129-90-0 HMDB Drug: HMDB13895, HMDB60866 HMDB Drug Metabolites: HMDB60866, HMDB13895 HMDB Endogenous: HMDB13895 Human Metabolome Database: HMDB13895...12 total ref: mol2, SDF, SMILES, flexibase 0.13,-1.92,-10.21,4,6,0, 286.287, 2 mid: mol2, SDF, SMILES, flexibase 0.32,-4.45,-47.41,3,6,-1, 285.279, 2
31440253   #68	HMDB Drug: HMDB13895 HMDB Drug Metabolites: HMDB13895 HMDB Endogenous: HMDB13895 Human Metabolome Database: HMDB13895 Urine Metabolome: HMDB13895...5 total ref: mol2, SDF, SMILES, flexibase 0.13,-1.83,-9.66,4,6,0, 286.287, 2 mid: mol2, SDF, SMILES, flexibase 0.32,-4.35,-46.82,3,6,-1, 285.279, 2
95617644   #69	HMDB Drug: HMDB13895 HMDB Drug Metabolites: HMDB13895 HMDB Endogenous: HMDB13895 Human Metabolome Database: HMDB13895 Urine Metabolome: HMDB13895...5 total ref: mol2, SDF, SMILES, flexibase 0.13,-0.94,-10.29,4,6,0, 286.287, 2 mid: mol2, SDF, SMILES, flexibase 0.32,-3.46,-46.52,3,6,-1, 285.279, 2
119948   #70	Toronto Research Chemicals: H949300 ChEMBL19: CHEMBL1908020 ChemDB: 5817230 Collaborative Drug Discovery: 15643 HMDB Drug: HMDB13896...15 total ref: mol2, SDF, SMILES, flexibase 1.67,-3.94,-8.88,3,5,0, 268.272, 2
5933760   #71	BindingDB.org: 1577 ChEMBL12: CHEMBL39343 ChEMBL12 10uM: CHEMBL39343 ChEMBL19: CHEMBL39343 HMDB Drug: HMDB13911...12 total ref: mol2, SDF, SMILES, flexibase 0.27,3.46,-12,2,6,0, 282.303, 2 lo: mol2, SDF, SMILES, flexibase 0.27,3.77,-36.83,3,6,1, 283.311, 2 Similar to: 31910326, 34401276, 34419585, 39026528, 39047529, ... 8 in total.
95617645   #72	HMDB Drug: HMDB13913 HMDB Drug Metabolites: HMDB13913 HMDB Endogenous: HMDB13913 Human Metabolome Database: HMDB13913 SMPDB Small Molecule Pathway Database: HMDB13913...6 total ref: mol2, SDF, SMILES, flexibase 1.31,3.71,-11.61,2,6,0, 282.303, 1 hi: mol2, SDF, SMILES, flexibase 1.31,4.47,-49.17,1,6,-1, 281.295, 1 hi: mol2, SDF, SMILES, flexibase 1.31,5,-22.64,2,6,0, 282.303, 1 lo: mol2, SDF, SMILES, flexibase 1.31,4.16,-38.08,3,6,1, 283.311, 1
39208822   #73	HMDB Drug: HMDB13921 HMDB Drug Metabolites: HMDB13921 HMDB Endogenous: HMDB13921 Human Metabolome Database: HMDB13921 SureChEMBL: SCHEMBL11608921...6 total ref: mol2, SDF, SMILES, flexibase 2.65,4.11,-5.22,1,2,0, 279.792, 2 lo: mol2, SDF, SMILES, flexibase 2.65,6.28,-34.97,2,2,1, 280.8, 2
39208823   #74	HMDB Drug: HMDB13921 HMDB Drug Metabolites: HMDB13921 HMDB Endogenous: HMDB13921 Human Metabolome Database: HMDB13921 SureChEMBL: SCHEMBL11608921...6 total ref: mol2, SDF, SMILES, flexibase 2.65,4.45,-4.87,1,2,0, 279.792, 2 lo: mol2, SDF, SMILES, flexibase 2.65,6.66,-34.71,2,2,1, 280.8, 2
95617646   #75	HMDB Drug: HMDB13922 HMDB Drug Metabolites: HMDB13922 HMDB Endogenous: HMDB13922 Human Metabolome Database: HMDB13922 Urine Metabolome: HMDB13922...5 total ref: mol2, SDF, SMILES, flexibase 4.44,8.45,-3.59,0,1,0, 298.238, 2 mid: mol2, SDF, SMILES, flexibase 4.44,10.64,-38.73,1,1,1, 299.246, 2
65748339   #76	Toronto Research Chemicals: O864402, O864400 ChemDB: 7632045 HMDB Drug: HMDB13923 HMDB Drug Metabolites: HMDB13923 HMDB Endogenous: HMDB13923...13 total ref: mol2, SDF, SMILES, flexibase 3.21,7.04,-8.8,0,2,0, 279.792, 2 lo: mol2, SDF, SMILES, flexibase 3.21,9.26,-51.49,1,2,1, 280.8, 2
65748340   #77	Toronto Research Chemicals: O864402, O864400 ChemDB: 7632045 HMDB Drug: HMDB13923 HMDB Drug Metabolites: HMDB13923 HMDB Endogenous: HMDB13923...13 total ref: mol2, SDF, SMILES, flexibase 3.21,6.7,-7.37,0,2,0, 279.792, 2 lo: mol2, SDF, SMILES, flexibase 3.21,8.88,-48.24,1,2,1, 280.8, 2
65739349   #78	Princeton BioMolecular Research: OSSL_856975 Toronto Research Chemicals: C378375 HMDB Drug: HMDB13924 HMDB Drug Metabolites: HMDB13924 HMDB Endogenous: HMDB13924...7 total ref: mol2, SDF, SMILES, flexibase -0.11,9.51,-26.72,0,1,1, 262.785, 2
95617647   #79	HMDB Drug: HMDB13925 HMDB Drug Metabolites: HMDB13925 HMDB Endogenous: HMDB13925 Human Metabolome Database: HMDB13925 Urine Metabolome: HMDB13925...5 total ref: mol2, SDF, SMILES, flexibase 2.69,5.24,-12.68,0,2,0, 279.792, 2 lo: mol2, SDF, SMILES, flexibase 2.69,7.45,-44.69,1,2,1, 280.8, 2
95617648   #80	HMDB Drug: HMDB13926 HMDB Drug Metabolites: HMDB13926 HMDB Endogenous: HMDB13926 Human Metabolome Database: HMDB13926 Urine Metabolome: HMDB13926...5 total ref: mol2, SDF, SMILES, flexibase 3.66,9.45,-5.82,0,1,0, 261.777, 2
34141652   #81	ChemMol: 30203725, 44034812 Ark Pharm Building Blocks: AK133336 Chembo Pharma: KB-206584 Toronto Research Chemicals: O869992, O869990 Tractus: TRA0008386...22 total ref: mol2, SDF, SMILES, flexibase 3.26,8.27,-9.95,0,4,0, 337.828, 4 mid: mol2, SDF, SMILES, flexibase 3.26,9.9,-46.21,1,4,1, 338.836, 4 Similar to: 22065576, 22065579,
22065576   #82	Ark Pharm Building Blocks: AK133336 Chembo Pharma: KB-206584 ChEMBL19: CHEMBL2042272 HMDB Drug: HMDB13929 HMDB Drug Metabolites: HMDB13929...15 total ref: mol2, SDF, SMILES, flexibase 3.26,8.26,-10.23,0,4,0, 337.828, 4 mid: mol2, SDF, SMILES, flexibase 3.26,9.89,-46.14,1,4,1, 338.836, 4 Similar to: 22065579, 34141651, 34141652, 34560667, 34560668, ... 6 in total.
6032027   #83	HMDB Drug: HMDB13940 HMDB Drug Metabolites: HMDB13940 HMDB Endogenous: HMDB13940 Human Metabolome Database: HMDB13940 Urine Metabolome: HMDB13940...5 total ref: mol2, SDF, SMILES, flexibase 0.71,0.14,-6.4,2,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.02,-2.3,-36.25,1,6,-1, 251.262, 1
6067251   #84	HMDB Drug: HMDB13940 HMDB Drug Metabolites: HMDB13940 HMDB Endogenous: HMDB13940 Human Metabolome Database: HMDB13940 Urine Metabolome: HMDB13940...5 total ref: mol2, SDF, SMILES, flexibase 0.71,0.07,-6.58,2,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.02,-2.4,-38.47,1,6,-1, 251.262, 1
6032028   #85	HMDB Drug: HMDB13940 HMDB Drug Metabolites: HMDB13940 HMDB Endogenous: HMDB13940 Human Metabolome Database: HMDB13940 Urine Metabolome: HMDB13940...5 total ref: mol2, SDF, SMILES, flexibase 0.71,0.08,-6.57,2,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.02,-2.39,-38.45,1,6,-1, 251.262, 1
6067252   #86	HMDB Drug: HMDB13940 HMDB Drug Metabolites: HMDB13940 HMDB Endogenous: HMDB13940 Human Metabolome Database: HMDB13940 Urine Metabolome: HMDB13940...5 total ref: mol2, SDF, SMILES, flexibase 0.71,0.15,-6.41,2,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.02,-2.29,-36.22,1,6,-1, 251.262, 1
6032030   #87	HMDB Drug: HMDB13941 HMDB Drug Metabolites: HMDB13941 HMDB Endogenous: HMDB13941 Human Metabolome Database: HMDB13941 Urine Metabolome: HMDB13941...5 total ref: mol2, SDF, SMILES, flexibase 1.30,1.48,-6.42,1,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.60,-0.98,-34.94,0,6,-1, 251.262, 1
6067254   #88	HMDB Drug: HMDB13941 HMDB Drug Metabolites: HMDB13941 HMDB Endogenous: HMDB13941 Human Metabolome Database: HMDB13941 Urine Metabolome: HMDB13941...5 total ref: mol2, SDF, SMILES, flexibase 1.30,2.38,-7.23,1,6,0, 252.27, 1 mid: mol2, SDF, SMILES, flexibase 0.60,-0.14,-42.61,0,6,-1, 251.262, 1
2568171   #89	Sigma Aldrich (Building Blocks): H9149|SIGMA Toronto Research Chemicals: H761500 AKOS BB (make-on-demand): AKOS015910889 Cayman Chemical (Depleted): 10010674 ChemDB: 6693412...26 total ref: mol2, SDF, SMILES, flexibase 1.65,-2.99,-13.26,1,5,0, 324.771, 2 Similar to: 38213879, 38213880, 39241468, 39246790, 39247034, ... 8 in total.
95617653   #90	HMDB Drug: HMDB13968 HMDB Drug Metabolites: HMDB13968 HMDB Endogenous: HMDB13968 Human Metabolome Database: HMDB13968 Urine Metabolome: HMDB13968...5 total ref: mol2, SDF, SMILES, flexibase 1.96,-0.33,-11.89,4,5,0, 252.295, 2 hi: mol2, SDF, SMILES, flexibase 1.96,0.26,-43.89,3,5,-1, 251.287, 2
95617654   #91	HMDB Drug: HMDB13968 HMDB Drug Metabolites: HMDB13968 HMDB Endogenous: HMDB13968 Human Metabolome Database: HMDB13968 Urine Metabolome: HMDB13968...5 total ref: mol2, SDF, SMILES, flexibase 1.96,-0.42,-11.92,4,5,0, 252.295, 2 hi: mol2, SDF, SMILES, flexibase 1.96,0.26,-43.62,3,5,-1, 251.287, 2
29566459   #92	ChEMBL12: CHEMBL58196 ChEMBL19: CHEMBL58196 HMDB Drug: HMDB13970 HMDB Drug Metabolites: HMDB13970 HMDB Endogenous: HMDB13970...9 total ref: mol2, SDF, SMILES, flexibase 2.54,3.03,-10.8,3,3,0, 220.297, 2 Similar to: 42839135, 42839137, 46905855, 46905856, 46905994, ... 6 in total.
29566455   #93	ChEMBL12: CHEMBL58196 ChEMBL19: CHEMBL58196 HMDB Drug: HMDB13970 HMDB Drug Metabolites: HMDB13970 HMDB Endogenous: HMDB13970...9 total ref: mol2, SDF, SMILES, flexibase 2.54,3.03,-10.8,3,3,0, 220.297, 2 Similar to: 42839135, 42839137, 46905855, 46905856, 46905994, ... 6 in total.
13761818   #94	Toronto Research Chemicals: H946580, H946582 BindingDB.org: 50057538 ChEMBL12: CHEMBL745 ChEMBL12 10uM: CHEMBL745 ChEMBL19: CHEMBL745...17 total ref: mol2, SDF, SMILES, flexibase 2.50,1.99,-14.13,3,6,0, 397.378, 5 Similar to: 38748505,
26005230   #95	BindingDB.org: 50099001 ChEMBL12: CHEMBL10042 ChEMBL19: CHEMBL10042 HMDB Drug: HMDB13997 HMDB Drug Metabolites: HMDB13997...10 total ref: mol2, SDF, SMILES, flexibase 2.37,3,-16.05,1,5,0, 374.849, 4 Similar to: 34228889,
95617657   #96	HMDB Drug: HMDB14016 HMDB Drug Metabolites: HMDB14016 HMDB Endogenous: HMDB14016 Human Metabolome Database: HMDB14016 Urine Metabolome: HMDB14016...5 total ref: mol2, SDF, SMILES, flexibase 1.58,2.13,-6.67,2,3,0, 253.729, 2 lo: mol2, SDF, SMILES, flexibase 1.58,3.19,-44.83,3,3,1, 254.737, 2
95617658   #97	HMDB Drug: HMDB14016 HMDB Drug Metabolites: HMDB14016 HMDB Endogenous: HMDB14016 Human Metabolome Database: HMDB14016 Urine Metabolome: HMDB14016...5 total ref: mol2, SDF, SMILES, flexibase 1.58,2.26,-7.64,2,3,0, 253.729, 2 lo: mol2, SDF, SMILES, flexibase 1.58,3.38,-46.98,3,3,1, 254.737, 2
95617659   #98	HMDB Drug: HMDB14016 HMDB Drug Metabolites: HMDB14016 HMDB Endogenous: HMDB14016 Human Metabolome Database: HMDB14016 Urine Metabolome: HMDB14016...5 total ref: mol2, SDF, SMILES, flexibase 1.58,2.3,-8.51,2,3,0, 253.729, 2 lo: mol2, SDF, SMILES, flexibase 1.58,3.36,-46.95,3,3,1, 254.737, 2
95617660   #99	HMDB Drug: HMDB14016 HMDB Drug Metabolites: HMDB14016 HMDB Endogenous: HMDB14016 Human Metabolome Database: HMDB14016 Urine Metabolome: HMDB14016...5 total ref: mol2, SDF, SMILES, flexibase 1.58,2.08,-6.84,2,3,0, 253.729, 2 lo: mol2, SDF, SMILES, flexibase 1.58,3.21,-44.85,3,3,1, 254.737, 2
95617661   #100	HMDB Drug: HMDB14017 HMDB Drug Metabolites: HMDB14017 HMDB Endogenous: HMDB14017 Human Metabolome Database: HMDB14017 Urine Metabolome: HMDB14017...5 total ref: mol2, SDF, SMILES, flexibase 1.58,2.9,-6.68,2,3,0, 253.729, 2 lo: mol2, SDF, SMILES, flexibase 1.58,4.05,-37.95,3,3,1, 254.737, 2

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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 = 745 ) limit 0,100

Smiles were