ZINC ID	Supplier information; Representations Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB Annotations; Similarity	Structure Click for quick 3D display
2036915   #1	ChemMol: 96705423 AK Scientific: Z3082 American Custom Chemicals Corp.: API0001452 BioSynth: A-7170 Bosche Scientific: A5616...115 total ref: mol2, SDF, SMILES, flexibase -2.21,4.48,-122.21,6,13,-2, 438.404, 9 lo: mol2, SDF, SMILES, flexibase -2.21,4.93,-127.62,7,13,-1, 439.412, 9 Similar to: 31518689,
538337   #2	ChemMol: 97900033, 44029205 Active BioPharma: 76 Chembo Pharma: KB-80556 Molport BB: MolPort-005-933-379 Prestwick Chemical: Prestw-1341...60 total ref: mol2, SDF, SMILES, flexibase 3.84,13.19,-49.8,2,5,1, 441.958, 5 Similar to: 13452509, 60256267, 60256272, 60256295, ... 4 in total.
2001740   #3	BioSynth: W-110775 Tetrahedron Building Blocks: TS29480 Toronto Research Chemicals: A634280 AKOS BB (make-on-demand): AKOS015907621 BindingDB.org: 50292474...41 total ref: mol2, SDF, SMILES, flexibase 4.70,13.2,-69.16,2,3,0, 337.463, 8 lo: mol2, SDF, SMILES, flexibase 4.70,11.23,-43.27,3,3,1, 338.471, 8 Similar to: 38207328,
3943562   #4	ChEMBL DrugStore: CHEMBL1200549, CHEMBL1201352 ChEMBL19: CHEMBL1201352 DrugBank-withdrawn: DB04834 IBM Patent Data: 136267655 Individual Suppliers: UNNAMED00000419...13 total ref: mol2, SDF, SMILES, flexibase 3.36,7.13,-80.23,1,6,2, 598.913, 9
8099545   #5	American Custom Chemicals Corp.: API0000889 Anward: ANW-65608 Ark Pharm Building Blocks: AK-90080 BePharm Building Blocks: B49408 Chembo Pharma: KB-212101...60 total ref: mol2, SDF, SMILES, flexibase 3.37,10.2,-42.99,1,2,1, 318.238, 4 hi: mol2, SDF, SMILES, flexibase 3.37,7.54,-4.17,0,2,0, 317.23, 4 Similar to: 33985348, 7996519,
7996519   #6	Anward: ANW-65608 Element Store BB: b2star-61129-30-4 Prestwick Chemical: Prestw-92 Tractus: TRA0073165 AKOS BB (make-on-demand): AKOS015891576...30 total ref: mol2, SDF, SMILES, flexibase 3.37,10.2,-41.9,1,2,1, 318.238, 4 hi: mol2, SDF, SMILES, flexibase 3.37,7.55,-4.86,0,2,0, 317.23, 4 Similar to: 8099545, 33985348,
2166   #7	Enolase via KEGG (EFI): C11702_1 Molport: MolPort-000-883-331 AKOS: AKOS000280732 Aldrich CPR: PH006811|ALDRICH Cayman Chemical: 10008517...45 total ref: mol2, SDF, SMILES, flexibase 3.81,8.51,-46.08,0,4,-1, 330.168, 5
3871798   #8	ChemMol: 44016999 eMolecules: 48768368, 736618 Scientific Exchange (make on demand): Z-028695, F-137625 AKOS: AKOS003382834 Alinda: IBS-L0033026...194 total ref: mol2, SDF, SMILES, flexibase -0.20,2.84,-25.7,7,5,1, 158.229, 4 ref: mol2, SDF, SMILES, flexibase -0.20,2.71,-4.62,7,5,0, 158.229, 4 mid: mol2, SDF, SMILES, flexibase 0.06,3.93,-28.43,7,5,1, 158.229, 6 hi: mol2, SDF, SMILES, flexibase 0.06,4.04,-5.71,6,5,0, 157.221, 6 hi: mol2, SDF, SMILES, flexibase 0.06,3.11,-4.43,6,5,0, 157.221, 6 hi: mol2, SDF, SMILES, flexibase 0.06,3.94,-8.74,6,5,0, 157.221, 6 hi: mol2, SDF, SMILES, flexibase 0.06,3.97,-4.68,6,5,0, 157.221, 6 lo: mol2, SDF, SMILES, flexibase -0.07,3.58,-31.63,7,5,1, 158.229, 5 lo: mol2, SDF, SMILES, flexibase -0.07,3.65,-4.89,7,5,0, 158.229, 5 lo: mol2, SDF, SMILES, flexibase -0.07,4.02,-4.66,7,5,0, 158.229, 5 lo: mol2, SDF, SMILES, flexibase -0.07,3.95,-98.57,8,5,2, 159.237, 5 lo: mol2, SDF, SMILES, flexibase 0.06,3.7,-5.36,7,5,0, 158.229, 6 lo: mol2, SDF, SMILES, flexibase -0.07,4.08,-27.37,7,5,1, 158.229, 5
57537   #9	ChemMol: 30106030 APIChem: AC-17496 Chembo Pharma: KB-227107 Element Store BB: b2star-64092-48-4 Labotest: LT00772396...81 total ref: mol2, SDF, SMILES, flexibase 3.33,9.6,-44.32,0,4,-1, 290.726, 4 Similar to: 3643887, 3643888, 5855985, 5857365, 32264981, ... 8 in total.
2146   #10	Chembo Pharma: KB-219366 Alfa Chemistry (Depleted): ACM2784556 BOC Sciences BB (Depleted): 2784-55-6 ChEMBL DrugStore: CHEMBL2105458 ChEMBL19: CHEMBL2105458...22 total ref: mol2, SDF, SMILES, flexibase 3.76,10.55,-39.34,1,2,1, 287.452, 4
1532186   #11	BioSynth: Q-201618 Prestwick Chemical: Prestw-560, 560 Tetrahedron Building Blocks: TS69796, TS63606 Toronto Research Chemicals: P712800 BindingDB.org: 50017723...50 total ref: mol2, SDF, SMILES, flexibase 5.69,14.22,-40.29,2,1,1, 330.495, 8 Similar to: 31555629, 33824320, 33824321,
1532185   #12	BioSynth: Q-201618 Prestwick Chemical: Prestw-560, 560 Tetrahedron Building Blocks: TS63606, TS69796 Toronto Research Chemicals: P712800 BindingDB.org: 50017723...61 total ref: mol2, SDF, SMILES, flexibase 5.69,14.22,-39.91,2,1,1, 330.495, 8 Similar to: 1532186, 31555629, 33824320, 33824321, ... 4 in total.
3874580   #13	eMolecules: 31796417 Molport: MolPort-006-111-364 Aldrich CPR: S561185|ALDRICH Element Store BB: b2star-52432-72-1 IBScreen Bioactives: Bio-0361...48 total ref: mol2, SDF, SMILES, flexibase 4.18,11.68,-35.93,1,4,1, 336.496, 13
2510048   #14	BOC Sciences BB: 135-23-9 Element Store BB: b2star-33032-12-1 MicroSource Pharmakon: 01503229 MicroSource US Drugs: 01503229 Prestwick Chemical: Prestw-342...67 total ref: mol2, SDF, SMILES, flexibase 2.47,10.02,-90.68,2,3,2, 263.41, 6 mid: mol2, SDF, SMILES, flexibase 2.47,9.64,-41.53,1,3,1, 262.402, 6 hi: mol2, SDF, SMILES, flexibase 2.47,7.16,-4.25,0,3,0, 261.394, 6 Similar to: 3653143, 3653150, 31501513, 31518480, ... 5 in total.
1782155   #15	eMolecules: 510116, 1986576 Molport: MolPort-002-964-506 AK Scientific: I505 AKOS: AKOS005410703 Aronis: e00612...99 total ref: mol2, SDF, SMILES, flexibase -1.50,2.74,-72.05,0,7,-1, 310.355, 4 mid: mol2, SDF, SMILES, flexibase -1.50,3.49,-38.8,1,7,0, 311.363, 4
4215131   #16	ChEMBL DrugStore: CHEMBL2110636 ChEMBL19: CHEMBL2110636, CHEMBL2104558 DrugBank-withdrawn: DB04814 Individual Suppliers: UNNAMED00000399 Leadscope via PubChem: LS-54043...6 total ref: mol2, SDF, SMILES, flexibase 5.24,-1.39,-50.82,1,4,-1, 638.001, 6
1872015   #17	ChemMol: 44007768 Boerchem Pharmatech BB: BC224227 Lab Seeker Building Blocks: SC-20578 Toronto Research Chemicals: B165300 StruChem BB make-on-demand: SC-20578...40 total ref: mol2, SDF, SMILES, flexibase 4.53,-0.61,-46.47,0,4,-1, 300.721, 3 Similar to: 33755338, 33755339, 33824810, 33824811, ... 5 in total.
70   #18	ChemMol: 44007768 Boerchem Pharmatech BB: BC224227 Lab Seeker Building Blocks: SC-20578 Toronto Research Chemicals: B165300 StruChem BB make-on-demand: SC-20578...36 total ref: mol2, SDF, SMILES, flexibase 4.53,-0.61,-46.43,0,4,-1, 300.721, 3 Similar to: 1872015, 33420303,
4617749   #19	ChemMol: 97900413, 44002295, 30101919 Molport: MolPort-023-220-288, MolPort-003-849-391 Active BioPharma: 823 AK Scientific: H767 AKOS: AKOS015897356...119 total ref: mol2, SDF, SMILES, flexibase 2.81,4.93,-37.19,0,7,-1, 307.307, 5 mid: mol2, SDF, SMILES, flexibase 2.81,4.82,-11.73,1,7,0, 308.315, 5 Similar to: 34007650, 34556222, 36461859,
5554746   #20	AK Scientific: 6824AC Amadis Chemical: A845718 Anward: ANW-73165 Ark Pharm Building Blocks: AK106106 BePharm Building Blocks: B95424...111 total ref: mol2, SDF, SMILES, flexibase 3.67,6.35,-49.07,1,5,-1, 323.372, 5 ref: mol2, SDF, SMILES, flexibase 3.67,6.33,-48.83,1,5,-1, 323.372, 5 Similar to: 32165188, 36464533, 44123539, 44123545, 44123555, ... 5 in total.
3780343   #21	ChemMol: 44027350 Enolase via KEGG (EFI): C01621_1 Amadis Chemical: A847205 Ark Pharm Building Blocks: AK129823 Bosche Scientific: T4638...41 total ref: mol2, SDF, SMILES, flexibase 2.71,10.02,-52.28,0,4,-1, 356.345, 6 Similar to: 39649410,
122765   #22	Scientific Exchange (make on demand): F-137820 Ark Pharm Building Blocks: AK116489, AK164048 BePharm Building Blocks: B120988 BioBlocks: A3124/0132216 BioBlocks BB: ZERO/006003...64 total ref: mol2, SDF, SMILES, flexibase 3.02,4.67,-45.57,3,1,1, 184.69, 2 Similar to: 6092931, 6092946, 34383742, 34383743, 37024145, ... 5 in total.
5065160   #23	Toronto Research Chemicals: F247270 Innovapharm BB Make on Demand: BBV-00063749 ChEMBL DrugStore: CHEMBL7010 ChEMBL12: CHEMBL7010 ChEMBL19: CHEMBL7010...25 total ref: mol2, SDF, SMILES, flexibase 3.80,0.2,-37.63,2,1,1, 216.348, 3 Similar to: 5065159,
5065159   #24	Toronto Research Chemicals: F247270 Innovapharm BB Make on Demand: BBV-00063749 ChEMBL DrugStore: CHEMBL7010 ChEMBL12: CHEMBL7010 ChEMBL19: CHEMBL7010...25 total ref: mol2, SDF, SMILES, flexibase 3.80,1.23,-30.24,2,1,1, 216.348, 3 Similar to: 5065160,
2004103   #25	Ark Pharm Building Blocks: AK144522, AK129817 BOC Sciences BB: 108319-06-8 Chembo Pharma: KB-80837 Fluorochem: 362046 Lab Seeker Building Blocks: SC-43691...44 total ref: mol2, SDF, SMILES, flexibase 0.37,11.86,-94.26,2,6,0, 417.387, 3 hi: mol2, SDF, SMILES, flexibase 0.37,10.62,-61.88,1,6,-1, 416.379, 3 lo: mol2, SDF, SMILES, flexibase -2.38,9.85,-78.71,3,6,1, 418.395, 2 Similar to: 6525184, 6525186, 6525189, 9133461, 34361782, ... 7 in total.
9133461   #26	Ark Pharm Building Blocks: AK144522, AK129817 BOC Sciences BB: 108319-06-8 Chembo Pharma: KB-80837 Fluorochem: 362046 Lab Seeker Building Blocks: SC-43691...45 total ref: mol2, SDF, SMILES, flexibase 0.37,0.76,-96.96,2,6,0, 417.387, 3 Similar to: 32016647, 32016648, 32016649, 34361782, 34382542, ... 12 in total.
3782486   #27	ChemMol: 97900807 Active BioPharma: 1666 American Custom Chemicals Corp.: API0009196 Ark Pharm Building Blocks: AK136091 BOC Sciences BB: 116644-53-2...72 total ref: mol2, SDF, SMILES, flexibase 5.56,14.86,-54.6,2,6,1, 496.647, 12 Similar to: 38431755, 38749142, 607970,
4213101   #28	Ark Pharm Building Blocks: AK129767 Chembo Pharma: KB-242594, KB-295021 Sigma Aldrich (Building Blocks): E9156|SIGMA Tetrahedron Building Blocks: TS66030 AK Scientific (Depleted): 69891...46 total ref: mol2, SDF, SMILES, flexibase 4.46,11.11,-48.47,2,4,1, 353.486, 6 Similar to: 6095295, 6095297, 39307980, 39307982, 39307984, ... 8 in total.
607849   #29	Ark Pharm Building Blocks: AK129767 Chembo Pharma: KB-242594, KB-295021 Sigma Aldrich (Building Blocks): E9156|SIGMA Tetrahedron Building Blocks: TS66030 AK Scientific (Depleted): 69891...44 total ref: mol2, SDF, SMILES, flexibase 4.46,1.53,-49.51,2,4,1, 353.486, 6 Similar to: 4213101, 6095295, 6095297, 39307980, 39307982, ... 8 in total.
3786466   #30	ChemMol: 30111739, 2101371 American Custom Chemicals Corp.: API0007674, API0003797 APIChem: AC-6874 Ark Pharm Building Blocks: AK129802 BioSynth: Q-201548...108 total ref: mol2, SDF, SMILES, flexibase 3.97,11.27,-39.66,2,2,1, 315.506, 4 hi: mol2, SDF, SMILES, flexibase 3.97,9.08,-5.67,1,2,0, 314.498, 4 Similar to: 8227321, 8227322, 8227324, 8227325, 8830624, ... 21 in total.
538065   #31	ChemMol: 30102849, 44002896, 97900063 Molport: MolPort-003-983-466 Active BioPharma: 118 AKOS: AKOS015846321 Anward: ANW-44895...127 total ref: mol2, SDF, SMILES, flexibase 4.06,14.82,-48.69,1,7,1, 471.025, 10 mid: mol2, SDF, SMILES, flexibase 4.06,12.61,-18.23,0,7,0, 470.017, 10 Similar to: 598736,
21989209   #32	ChemMol: 44005409, 30106555, 2101397 APIChem: AC-927 BioSynth: Q-201885 BOC Sciences BB: 13647-35-3 Boerchem Pharmatech BB: BC213678...56 total ref: mol2, SDF, SMILES, flexibase 2.56,4.2,-11.31,1,4,0, 329.44, 0
4759   #33	ChemMol: 44004310, 30104895, 97900788, 30109968, 44009285 Molport: MolPort-005-940-438, MolPort-003-666-609 Active BioPharma: 1634 AKOS: AKOS004119970, AKOS015855356 Anward: ANW-68883...157 total ref: mol2, SDF, SMILES, flexibase 5.00,10.53,-34.64,1,1,1, 280.863, 5 Similar to: 531272,
531272   #34	ChemMol: 30104895, 97900788, 30109968, 44009285, 44004310 Molport: MolPort-003-666-609, MolPort-005-940-438 Active BioPharma: 1634 AKOS: AKOS004119970, AKOS015855356 Anward: ANW-68883...162 total ref: mol2, SDF, SMILES, flexibase 5.00,10.74,-33.26,1,1,1, 280.863, 5 Similar to: 39391065, 39391066, 39391067, 39391068, 39391077, ... 22 in total.
12503245   #35	American Custom Chemicals Corp.: API0004333 DrugBank-withdrawn: DB01079 PubChem: 5487301, 51508722, 49800061, 25323011, 6439228 SureChEMBL: SCHEMBL677385, SCHEMBL16465 ref: mol2, SDF, SMILES, flexibase 2.33,5.57,-58.62,6,6,1, 302.402, 9 mid: mol2, SDF, SMILES, flexibase 2.33,5.67,-20.15,5,6,0, 301.394, 9 lo: mol2, SDF, SMILES, flexibase 2.33,6.02,-105.65,7,6,2, 303.41, 9 lo: mol2, SDF, SMILES, flexibase 2.33,6.07,-100.31,7,6,2, 303.41, 9 Similar to: 38602053,
13537284   #36	ChemMol: 44003631, 97900100, 30103937 Active BioPharma: 180 AK Scientific: Q640 APIChem: AC-022 BioSynth: Q-200613...98 total ref: mol2, SDF, SMILES, flexibase 1.25,8.94,-44.5,2,5,1, 295.366, 2 ref: mol2, SDF, SMILES, flexibase 1.25,8.94,-43.84,2,5,1, 295.366, 2 mid: mol2, SDF, SMILES, flexibase 1.25,8.47,-18.57,1,5,0, 294.358, 2 mid: mol2, SDF, SMILES, flexibase 1.25,8.56,-26.6,1,5,0, 294.358, 2 Similar to: 34610965, 34610969, 34610974, 34610975, 34610977, ... 13 in total.
14768667   #37	ChemMol: 30110989 eMolecules: 902298 Molport: MolPort-001-792-517 AK Scientific: M819 AKOS: AKOS005567415...125 total ref: mol2, SDF, SMILES, flexibase 0.43,5.93,-7.01,7,5,0, 206.273, 6 ref: mol2, SDF, SMILES, flexibase 0.17,4.94,-28.01,7,5,1, 206.273, 4 hi: mol2, SDF, SMILES, flexibase 0.43,5.35,-6.17,6,5,0, 205.265, 6 hi: mol2, SDF, SMILES, flexibase 0.43,6.29,-7.03,6,5,0, 205.265, 6 lo: mol2, SDF, SMILES, flexibase 0.30,6.08,-4.26,8,5,0, 207.281, 5 lo: mol2, SDF, SMILES, flexibase 0.30,5.8,-34.82,7,5,1, 206.273, 5 lo: mol2, SDF, SMILES, flexibase 0.30,6.26,-30.68,7,5,1, 206.273, 5 lo: mol2, SDF, SMILES, flexibase 0.43,6.17,-30.9,7,5,1, 206.273, 6
3830323   #38	Tetrahedron Building Blocks: TS82607 ChEBI: CHEBI:59188, CHEBI:3133 ChEMBL DrugStore: CHEMBL1201295, CHEMBL1200405 ChEMBL12: CHEMBL1200405 ChEMBL19: CHEMBL1200405...43 total ref: mol2, SDF, SMILES, flexibase 6.26,2.45,-48.8,3,6,1, 462.566, 10 Similar to: 4213979, 4214489, 5760508, 5760567, 11681591, ... 19 in total.
896452   #39	Tetrahedron Building Blocks: TS82607 ChEBI: CHEBI:59189, CHEBI:3133 ChEMBL DrugStore: CHEMBL1201295, CHEMBL1200405 ChEMBL12: CHEMBL1200405 ChEMBL19: CHEMBL1201295...46 total ref: mol2, SDF, SMILES, flexibase 6.26,2.37,-48.02,3,6,1, 462.566, 10 Similar to: 4213979, 4214489, 5760508, 5760567, 11681591, ... 19 in total.
2097   #40	ChemMol: 44002229, 80101160, 30101819 eMolecules: 736456 Scientific Exchange (make on demand): Z-007809 AK Scientific: O954 AKOS: AKOS000538590...84 total ref: mol2, SDF, SMILES, flexibase 0.38,-1.72,-51.3,2,7,-1, 279.301, 4 mid: mol2, SDF, SMILES, flexibase 0.38,-1.22,-13.36,3,7,0, 280.309, 4
601274   #41	ChemMol: 44006334, 97900485 Active BioPharma: 1061 AK Scientific: K146 AKOS: AKOS005064371 BioSynth: W-104654...104 total ref: mol2, SDF, SMILES, flexibase 5.71,17.29,-53.86,2,5,1, 459.589, 8 mid: mol2, SDF, SMILES, flexibase 5.71,17.71,-105.8,3,5,2, 460.597, 8 Similar to: 33799504, 34440350, 34440351, 38801823, 39332134, ... 5 in total.
3775140   #42	ChemMol: 44002540, 30102254 eMolecules: 31796143 AK Scientific: K442 American Custom Chemicals Corp.: API0006618 APIChem: AC-1912...111 total ref: mol2, SDF, SMILES, flexibase 3.99,8.67,-54.72,4,7,1, 466.961, 9 Similar to: 4215367, 34384793, 34384794, 34384795, 34384796, ... 25 in total.
1612   #43	ChemMol: 30105067 Scientific Exchange (make on demand): F-441758 APIChem: AC-16024 Bosche Scientific: F6470 IBScreen: STOCK5S-44738...179 total ref: mol2, SDF, SMILES, flexibase 3.48,7.69,-38.85,2,1,1, 232.269, 5 Similar to: 294,
294   #44	ChemMol: 30105067 Scientific Exchange (make on demand): F-441758 American Custom Chemicals Corp.: API0009056, API0001389 APIChem: AC-16024 Bosche Scientific: F6470...193 total ref: mol2, SDF, SMILES, flexibase 3.48,7.61,-39.24,2,1,1, 232.269, 5 Similar to: 1612,
11330186   #45	ChemMol: 44006962 American Custom Chemicals Corp.: API0000459 BOC Sciences BB: 143201-11-0 Boerchem Pharmatech BB: BC220457 FineTech: FT-0623559...86 total ref: mol2, SDF, SMILES, flexibase 4.45,9.79,-51.62,2,6,-1, 458.55, 11 lo: mol2, SDF, SMILES, flexibase 4.45,10.19,-65.02,3,6,0, 459.558, 11 Similar to: 11592796, 11592797, 34336596, 34336598, 34336601, ... 16 in total.
2021799   #46	ChemMol: 30105028, 97900852 Active BioPharma: 1782 American Custom Chemicals Corp.: API0009206 APIChem: AC-15967 Ark Pharm Building Blocks: AK129805...74 total ref: mol2, SDF, SMILES, flexibase 2.71,6.61,-41.71,2,5,1, 372.283, 6 Similar to: 5851655, 5851780, 5851784, 5923181, ... 5 in total.
1930   #47	TCM Database @ Taiwan: tcm03_001258, 43255 American Custom Chemicals Corp.: SHG0000058, API0014385 Chembo Pharma: KB-50409 FineTech: FT-0603593 Labotest: LT03329045...127 total ref: mol2, SDF, SMILES, flexibase 0.33,0.86,-42.61,4,2,1, 152.217, 2 hi: mol2, SDF, SMILES, flexibase 0.33,0.53,-3.25,3,2,0, 151.209, 2 Similar to: 157545, 157548, 2009381, 2009382, 2009383, ... 8 in total.
967787   #48	ChemMol: 30105098, 44027276 APIChem: AC-16082 Ark Pharm Building Blocks: AK129780, AK-60560 Sequoia Research Products: 119914-60-2 Tetrahedron Building Blocks: TS66353...56 total ref: mol2, SDF, SMILES, flexibase 2.17,10.27,-99.09,2,6,0, 359.401, 3 mid: mol2, SDF, SMILES, flexibase -1.42,8.46,-83.99,3,6,1, 360.409, 2 Similar to: 1536333, 5929691, 5930086, 34228645, 34335884, ... 23 in total.
587541   #49	ChemMol: 44027276, 30105098 APIChem: AC-16082 Ark Pharm Building Blocks: AK129780, AK-60560 Sequoia Research Products: 119914-60-2 Tetrahedron Building Blocks: TS66353...54 total ref: mol2, SDF, SMILES, flexibase 2.17,10.27,-104.27,2,6,0, 359.401, 3 mid: mol2, SDF, SMILES, flexibase -1.42,8.43,-82.75,3,6,1, 360.409, 2 Similar to: 967787, 1536333, 5929691, 5930086, 34228645, ... 26 in total.
3812892   #50	ChemMol: 30104910 eMolecules: 595223 APIChem: AC-15791 Chembo Pharma: KB-270766 Element Store BB: b2star-50679-08-8...126 total ref: mol2, SDF, SMILES, flexibase 6.17,14.49,-42.25,3,3,1, 472.693, 9 Similar to: 3929426, 34630718, 34630996, 34651611, 34651613, ... 12 in total.
8214629   #51	BioSynth: Q-201490 MedChem Express: HY-B1027 MicroSource Pharmakon: 01505292 MicroSource US Drugs: 01505292 BindingDB.org: 50442874...32 total ref: mol2, SDF, SMILES, flexibase 4.12,11.13,-18.22,1,10,0, 616.833, 35 Similar to: 14236032, 34371079, 38141475, 39298355, 39298356, ... 9 in total.
2568176   #52	ChemMol: 44022819 AKOS: AKOS000509786 Anward: ANW-36199 Aromalake BB: LS40046 Bosche Scientific: M17648...70 total ref: mol2, SDF, SMILES, flexibase 3.03,9.24,-10.71,0,3,0, 250.301, 1 Similar to: 32257418, 32265516, 34458035, 39124488, ... 4 in total.
901020   #53	Molport: MolPort-001-785-624 Acros Organics: 32554 Alfa-Aesar: 44804 Alinda: IBS-L0216361 Angene Building Blocks: AGN-PC-038BLD...432 total ref: mol2, SDF, SMILES, flexibase 0.17,-1.84,-6.32,2,3,0, 89.094, 2
3831317   #54	ChemMol: 30103871 eMolecules: 478041 Molport: MolPort-001-011-548 Scientific Exchange (make on demand): POD_02/0233 Acros Organics: 14771...214 total ref: mol2, SDF, SMILES, flexibase 3.84,5.89,-14.88,2,4,0, 318.328, 2 Similar to: 8613263, 34588119, 39291327, 39291329, ... 4 in total.
4217234   #55	Molport: MolPort-002-501-867 AKOS: AKOS003628613 Aldrich CPR: S675407|ALDRICH Bosche Scientific: O7370 Chembo Pharma: KB-178759...31 total ref: mol2, SDF, SMILES, flexibase 3.20,-3.39,-11.06,3,4,0, 317.344, 2 Similar to: 29545476, 29545479, 29550807, 29550810, 31708241, ... 8 in total.
19796035   #56	ChemMol: 44020629 AK Scientific: V1991 AKOS: AKOS015919487 American Custom Chemicals Corp.: CHM0078508 Anward: ANW-48297...97 total ref: mol2, SDF, SMILES, flexibase 2.55,5.67,-3.9,2,2,0, 238.334, 1 Similar to: 31475499, 31475504, 32233028, 32233030, 34320138, ... 9 in total.
19796033   #57	ChemMol: 44020629 AK Scientific: V1991 AKOS: AKOS015919487 American Custom Chemicals Corp.: CHM0078508 Anward: ANW-48297...97 total ref: mol2, SDF, SMILES, flexibase 2.55,5.67,-3.91,2,2,0, 238.334, 1 Similar to: 31475499, 31475504, 32233028, 32233030, 34320138, ... 9 in total.
1713761   #58	eMolecules: 492142 Molport: MolPort-001-783-584 Scientific Exchange (make on demand): F-182718 AKOS: AKOS003390166 Alinda: IBS-L0036103...55 total ref: mol2, SDF, SMILES, flexibase 0.38,3.48,-12.83,3,6,0, 298.346, 7
1579   #59	Scientific Exchange (make on demand): POD_09/0466 Angene Building Blocks: AGN-PC-0JK6ND Ark Pharm Building Blocks: AK161712, AK158395 Bide Pharmatech BB: BD134849 Fluorochem: 386952...73 total ref: mol2, SDF, SMILES, flexibase 0.27,2.04,-8.95,2,4,0, 179.223, 3
3860369   #60	ChemMol: 80101169 eMolecules: 502495 Scientific Exchange (make on demand): POD_81/0100 TCM Database @ Taiwan: tcm03_001380, 28742 Acros Organics: 11483...95 total ref: mol2, SDF, SMILES, flexibase 3.13,3.69,-11.62,2,4,0, 240.214, 0 Similar to: 6117388,
6409735   #61	ChemMol: 30111776, 96700213 eMolecules: 491690 Acros Organics: SB01341 AK Scientific: L813 AKOS: AKOS000120779...158 total ref: mol2, SDF, SMILES, flexibase 3.62,3.69,-5.63,1,2,0, 305.502, 0 mid: mol2, SDF, SMILES, flexibase 3.62,4.45,-38.91,0,2,-1, 304.494, 0
608213   #62	eMolecules: 510833 Molport: MolPort-003-702-306 Scientific Exchange (make on demand): F-394713 AKOS: AKOS015856712 Aldrich CPR: CDS000488|ALDRICH...89 total ref: mol2, SDF, SMILES, flexibase 5.89,5.07,-4.49,2,2,0, 356.057, 2 mid: mol2, SDF, SMILES, flexibase 5.89,5.82,-31.94,1,2,-1, 355.049, 2 hi: mol2, SDF, SMILES, flexibase 5.89,6.58,-94.35,0,2,-2, 354.041, 2 Similar to: 34031464, 34579259,
602   #63	ChemMol: 44016492 Scientific Exchange (make on demand): Z-077727 Acros Organics: 21659 AKOS: AKOS000370201 Alfa-Aesar: A11200...123 total ref: mol2, SDF, SMILES, flexibase 1.59,3.6,-9.37,1,3,0, 179.219, 3 Similar to: 43465143,
57115   #64	ChemMol: 30101837 Scientific Exchange (make on demand): POD_02/0237 Acros Organics: 11574 AKOS: AKOS001590378 Alfa-Aesar: B21436...114 total ref: mol2, SDF, SMILES, flexibase 1.43,6.51,-17.17,0,4,0, 231.299, 2 mid: mol2, SDF, SMILES, flexibase 1.43,7.19,-38.37,1,4,1, 232.307, 2 Similar to: 4212269, 33808014,
591   #65	ChemMol: 30106367 APIChem: AC-22513 BioSynth: W-107545 Sequoia Research Products: 101053-01-4 Sigma Aldrich (Building Blocks): P0048|SIGMA...63 total ref: mol2, SDF, SMILES, flexibase 0.38,-1.66,-12.06,2,4,0, 176.175, 1 Similar to: 32218096, 32218097,
5279694   #66	ChemMol: 30106367 APIChem: AC-22513 BioSynth: W-107545 Sequoia Research Products: 101053-01-4 Sigma Aldrich (Building Blocks): P0048|SIGMA...55 total ref: mol2, SDF, SMILES, flexibase 0.38,-1.64,-11.99,2,4,0, 176.175, 1 hi: mol2, SDF, SMILES, flexibase 0.70,-3.12,-39.66,1,4,-1, 175.167, 1 Similar to: 32218096, 32218097, 32250840, 32250844, ... 4 in total.
133   #67	ChemMol: 97900465 Active BioPharma: 1007 AK Scientific: V0146 Anward: ANW-42456 Ark Pharm Building Blocks: AK116027...63 total ref: mol2, SDF, SMILES, flexibase 1.44,3.11,-13.33,0,4,0, 273.741, 1
3831107   #68	Bitter DB: 324 ChEMBL DrugStore: CHEMBL1200790 ChEMBL12: CHEMBL1200790 ChEMBL19: CHEMBL1200790 ChemDB: 3967495...25 total ref: mol2, SDF, SMILES, flexibase 1.35,-0.39,-7.21,1,3,0, 183.251, 2 Similar to: 5819459, 5819460, 32152527, 32156661, 32156665, ... 9 in total.
3831106   #69	Bitter DB: 324 ChEMBL DrugStore: CHEMBL1200790 ChEMBL12: CHEMBL1200790 ChEMBL19: CHEMBL1200790 ChemDB: 3967495...56 total ref: mol2, SDF, SMILES, flexibase 1.35,-0.42,-7.69,1,3,0, 183.251, 2 Similar to: 5819459, 5819460, 32152527, 32156661, 32156665, ... 9 in total.
1530947   #70	ChemMol: 44002519, 97900477, 30102213 Active BioPharma: 1038 American Custom Chemicals Corp.: API0000112 Angene Building Blocks: AGN-PC-07A27A Anward: ANW-53225...149 total ref: mol2, SDF, SMILES, flexibase 0.34,2.64,-15.5,1,6,0, 258.233, 1 Similar to: 1530948, 3980238, 3981213, 3981219, 5758423, ... 10 in total.
1530948   #71	ChemMol: 30102213, 44002519, 97900477 Active BioPharma: 1038 American Custom Chemicals Corp.: API0000090 Angene Building Blocks: AGN-PC-07A27A Anward: ANW-53225...134 total ref: mol2, SDF, SMILES, flexibase 0.34,2.46,-13.39,1,6,0, 258.233, 1 Similar to: 1607095, 3980238, 3981213, 3981214, 3981219, ... 19 in total.
3872538   #72	Element Store BB: b2star-54350-48-0 Vesino Industrial Co Ltd: VZ20178 ChemDB: 3966609 DrugBank-withdrawn: DB00926 PubChem: 3312...5 total ref: mol2, SDF, SMILES, flexibase 6.56,5.17,-10.63,0,3,0, 354.49, 8 Similar to: 11592658, 12503219, 39372777,
11592658   #73	Element Store BB: b2star-54350-48-0 Vesino Industrial Co Ltd: VZ20178 ChemDB: 3966609 DrugBank-withdrawn: DB00926 PubChem: 3312...5 total ref: mol2, SDF, SMILES, flexibase 6.56,5.04,-8.11,0,3,0, 354.49, 8 Similar to: 12503219, 26892371, 39372777,
12503219   #74	Element Store BB: b2star-54350-48-0 Vesino Industrial Co Ltd: VZ20178 ChemDB: 3966609 DrugBank-withdrawn: DB00926 PubChem: 57369480...6 total ref: mol2, SDF, SMILES, flexibase 6.56,12.79,-8.14,0,3,0, 354.49, 8 Similar to: 26892371, 39372777, 3830820, 3872535, 3872538, ... 6 in total.
3872535   #75	Element Store BB: b2star-54350-48-0 Vesino Industrial Co Ltd: VZ20178 ChemDB: 3966609 DrugBank-withdrawn: DB00926 PubChem: 3312...5 total ref: mol2, SDF, SMILES, flexibase 6.56,5.03,-6.85,0,3,0, 354.49, 8 Similar to: 11592658, 12503219, 34220904, 39372777, ... 4 in total.
2212   #76	Sequoia Research Products: 28911-01-5 Sigma Aldrich (Building Blocks): T9772|SIGMA Tetrahedron Building Blocks: TS64377 Toronto Research Chemicals: T767380, T767381 BindingDB.org: 50001765...60 total ref: mol2, SDF, SMILES, flexibase 2.92,9.32,-12.24,0,4,0, 343.217, 1 lo: mol2, SDF, SMILES, flexibase 2.92,10.24,-35.62,1,4,1, 344.225, 1
6694   #77	ChemMol: 44004247, 30104785 Molport: MolPort-000-883-874 AKOS: AKOS000280920 APIChem: AC-120 Boerchem Pharmatech BB: BC209355...104 total ref: mol2, SDF, SMILES, flexibase 2.73,4.5,-14.34,2,5,0, 314.366, 3 Similar to: 35824094, 35876217,
7455   #78	ChemMol: 30102795 eMolecules: 877485 Molport: MolPort-000-883-878 AKOS: AKOS000280931 Anward: ANW-71936...133 total ref: mol2, SDF, SMILES, flexibase 0.71,7.51,-17.87,0,4,0, 314.362, 3 Similar to: 35863014,
968276   #79	ChemMol: 97900787, 44012442 Active BioPharma: 1633 AKOS: AKOS000281116 Amadis Chemical: A845704 Boerchem Pharmatech BB: BC686826...92 total ref: mol2, SDF, SMILES, flexibase 5.03,7.5,-12.36,2,6,0, 441.549, 5 Similar to: 3913925, 3960827, 34610403, 34610404, 34610405, ... 18 in total.
968277   #80	ChemMol: 44012442, 97900787 Active BioPharma: 1633 AKOS: AKOS000281116 Amadis Chemical: A845704 Boerchem Pharmatech BB: BC686826...85 total ref: mol2, SDF, SMILES, flexibase 5.03,7.29,-12.45,2,6,0, 441.549, 5 Similar to: 3913925, 3960827, 34610403, 34610404, 34610405, ... 18 in total.
3831511   #81	ChemMol: 30104910 eMolecules: 595223 APIChem: AC-15791 Chembo Pharma: KB-270766 Element Store BB: b2star-50679-08-8...122 total ref: mol2, SDF, SMILES, flexibase 6.17,14.46,-42.32,3,3,1, 472.693, 9 Similar to: 3929426, 6437979, 34630718, 34630996, 35880881, ... 12 in total.
35342789   #82	ChemMol: 44005800, 30108863 AKOS: AKOS015902328 APIChem: AC-791 BioSynth: Q-201841 BOC Sciences BB: 134308-13-7...59 total ref: mol2, SDF, SMILES, flexibase 2.99,4.88,-9.69,2,6,0, 273.244, 3 Similar to: 39026028, 34448018,
12504524   #83	American Custom Chemicals Corp.: API0000885 BOC Sciences BB: 192939-46-1 Tetrahedron Building Blocks: TS82833 Toronto Research Chemicals: X745000 StruChem BB make-on-demand: SC-51121...37 total ref: mol2, SDF, SMILES, flexibase 0.90,6.47,-28.4,5,10,0, 473.574, 11 ref: mol2, SDF, SMILES, flexibase 0.90,6.67,-28.18,5,10,0, 473.574, 11 mid: mol2, SDF, SMILES, flexibase 0.90,7.66,-56.97,6,10,1, 474.582, 11 mid: mol2, SDF, SMILES, flexibase 0.90,7.44,-56.78,6,10,1, 474.582, 11 lo: mol2, SDF, SMILES, flexibase 0.90,7.49,-91.44,7,10,2, 475.59, 11 lo: mol2, SDF, SMILES, flexibase 0.90,7.39,-92.89,7,10,2, 475.59, 11 Similar to: 38256731, 44029024, 3831825, 11616670, 11616671, ... 5 in total.
39569538   #84	American Custom Chemicals Corp.: API0007621 Sigma Aldrich (Building Blocks): L7007|SIGMA Toronto Research Chemicals: L488010 BindingDB.org: 50118578, 86427, 50241702, 21342 ChEMBL12: CHEMBL263881...26 total ref: mol2, SDF, SMILES, flexibase 2.33,9.56,-39.99,1,4,1, 324.448, 3 hi: mol2, SDF, SMILES, flexibase 2.33,7.36,-11.18,0,4,0, 323.44, 3 lo: mol2, SDF, SMILES, flexibase 2.33,10.01,-90.93,2,4,2, 325.456, 3 Similar to: 39949163, 39569471,
896468   #85	Active BioPharma: 1007 AK Scientific: V0146 Anward: ANW-42456 Ark Pharm Building Blocks: AK116027 BePharm Building Blocks: B13062...57 total
968278   #86	ChemMol: 97900787, 44012442 Active BioPharma: 1633 AKOS: AKOS000281116 Amadis Chemical: A845704 Boerchem Pharmatech BB: BC686826...91 total ref: mol2, SDF, SMILES, flexibase 5.03,7.5,-12.94,2,6,0, 441.549, 5 Similar to: 3913925, 3960827, 34610403, 34610404, 34610405, ... 18 in total.
968279   #87	ChemMol: 97900787, 44012442 Active BioPharma: 1633 AKOS: AKOS000281116 Amadis Chemical: A845704 Boerchem Pharmatech BB: BC686826...86 total ref: mol2, SDF, SMILES, flexibase 5.03,7.3,-12.93,2,6,0, 441.549, 5 Similar to: 3913925, 3960827, 34356465, 34356466, 34394039, ... 22 in total.

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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 = 457 ) limit 0,100

Smiles were