ZINC ID	Supplier information; Representations Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB Annotations; Similarity	Structure Click for quick 3D display
159026   #1	ChemMol: 44007397, 96701207, 97805037, 1031705, 44008180 eMolecules: 720690 A&J Pharmtech: AJ-02775 Acros Organics: CC24810 AK Scientific: W6498...68 total ref: mol2, SDF, SMILES, flexibase 3.69,-0.24,-3.07,0,0,0, 213.099, 0
538285   #2	ChemMol: 44026290, 30111368 APIChem: AC-5020 Ark Pharm Building Blocks: AK129806 Boerchem Pharmatech BB: BC681350 Chembo Pharma: KB-254448...21 total ref: mol2, SDF, SMILES, flexibase 3.77,1.83,-7.65,1,6,0, 355.39, 5
3831573   #3	ChemMol: 96700050 Acros Organics: 42143 AK Scientific: H255 Alfa-Aesar: A18706 American Custom Chemicals Corp.: HCH0175487...47 total ref: mol2, SDF, SMILES, flexibase 1.92,1.02,-2.97,1,1,0, 282.757, 1 Similar to: 5178435,
389860   #4	ChemMol: 1032232, 30105291, 1201187, 1033822, 98001274, 44004521 eMolecules: 502999 Acros Organics: 32949 AK Scientific: H623 Alfa-Aesar: A15064...62 total ref: mol2, SDF, SMILES, flexibase 2.62,-0.71,-3.37,1,1,0, 190.999, 0
166819   #5	ChemMol: 30115628, 44023594, 42305388 eMolecules: 723067 Acros Organics: SPB07593 ACT Chemical BB: ACT10830 AK Scientific: X2966...54 total ref: mol2, SDF, SMILES, flexibase 1.93,6.1,-12.42,0,2,0, 224.057, 2
161997   #6	ChemMol: 44013219, 97801435 eMolecules: 724740 Acorn PharmaTech: ACN-S003401 Acros Organics: CC29909 ACT Chemical BB: ACT04637...71 total ref: mol2, SDF, SMILES, flexibase 0.44,-0.25,-3.51,1,2,0, 116.16, 1
17821066   #7	ChemMol: 44026802, 30106485 eMolecules: 16525297, 479007 Molport: MolPort-001-770-156, MolPort-008-323-006 Scientific Exchange (make on demand): Z-098448 Acros Organics: 15153...99 total ref: mol2, SDF, SMILES, flexibase 2.73,4.13,-10.76,1,3,0, 173.171, 1 ref: mol2, SDF, SMILES, flexibase 2.06,4.35,-12.26,1,3,0, 173.171, 0 hi: mol2, SDF, SMILES, flexibase 2.06,5.59,-64.38,0,3,-1, 172.163, 0 hi: mol2, SDF, SMILES, flexibase 2.06,3.8,-54.15,0,3,-1, 172.163, 0 Similar to: 36374285, 8210099,
14982272   #8	ChemMol: 44026803, 1033017, 51500033, 97801982 AK Scientific: W3500 Angene Building Blocks: AGN-PC-0KKOTX Anward: ANW-51210 Apexmol Building Blocks: AM20080743...46 total ref: mol2, SDF, SMILES, flexibase 1.38,0.53,-4.36,1,2,0, 173.997, 0 lo: mol2, SDF, SMILES, flexibase 1.38,0.81,-35.95,2,2,1, 175.005, 0
12471629   #9	ChemMol: 98001046, 44026804, 30116434, 96700430, 1202145 eMolecules: 2797579 Molport: MolPort-001-769-842 Acorn PharmaTech: ACN-S003523, ACN-S001192 AK Scientific: S095...55 total ref: mol2, SDF, SMILES, flexibase 2.22,2.13,-6.11,1,2,0, 201.019, 1
1747212   #10	ChemMol: 1037490, 44004623, 30108774 eMolecules: 511320 AK Scientific: L430 Angene Building Blocks: AGN-PC-0JLQRH Anward: ANW-58274...50 total ref: mol2, SDF, SMILES, flexibase 0.78,-0.79,-9.86,2,4,0, 168.148, 2
16123583   #11	ChemMol: 44025038 ACT Chemical BB: ACT09303 AK Scientific: W4235 AKOS: AKOS015851297 Aldrich CPR: CDS010420|ALDRICH...45 total ref: mol2, SDF, SMILES, flexibase 3.99,5.34,-4.02,0,2,0, 233.485, 0
16158244   #12	ChemMol: 44005405, 1033893, 1032303, 44014049, 96709501, 1033606, 30106549 AK Scientific: I265 Anward: ANW-49363 Apexmol Building Blocks: AM61849 APIChem: AC-3769...37 total ref: mol2, SDF, SMILES, flexibase 2.32,2.25,-4.48,1,1,0, 164.538, 0
1599529   #13	ChemMol: 44023510 Angene Building Blocks: AGN-PC-0JLYFJ Anward: ANW-25120 BePharm Building Blocks: B2843 BOC Sciences BB: 23426-63-3...32 total ref: mol2, SDF, SMILES, flexibase 1.72,4.22,-3.95,0,2,0, 181.029, 2
1699997   #14	ChemMol: 44009313 Molport: MolPort-001-790-561 Acros Organics: 11813 AK Scientific: W7269 AKOS: AKOS009157529...47 total ref: mol2, SDF, SMILES, flexibase 2.10,5.15,-3.8,0,2,0, 195.056, 3 Similar to: 34583604,
1587601   #15	ChemMol: 30105280, 44026900, 97806448 Acorn PharmaTech: ACN-S004500 Acros Organics: 10664 AK Scientific: N962 AKOS: AKOS008967293...61 total ref: mol2, SDF, SMILES, flexibase 5.04,0.8,-5.81,0,0,0, 257.13, 0
1712   #16	ChemMol: 44033183, 1201242, 30104685, 98000256 eMolecules: 513564 Molport: MolPort-000-872-072 TCM Database @ Taiwan: 42596 Acros Organics: 23514...256 total ref: mol2, SDF, SMILES, flexibase 1.63,2.31,-6.78,1,3,0, 152.149, 2
16697187   #17	ChemMol: 44017186, 96711654 ACT Chemical BB: ACT10647 Ark Pharm Building Blocks: AK140785 Boerchem Pharmatech BB: BC654389 Bosche Scientific: B18759...11 total ref: mol2, SDF, SMILES, flexibase 5.50,12.28,-8.55,0,4,0, 367.489, 6 Similar to: 34029375, 44689764, 44689768, 44689770, ... 4 in total.
6665108   #18	ChemMol: 44026917, 30114307 APIChem: AC-8878 Boerchem Pharmatech BB: BC680816 Chembo Pharma: KB-276246 EndoTherm: EN20...46 total ref: mol2, SDF, SMILES, flexibase 5.72,-0.47,-4.1,2,2,0, 412.658, 5 Similar to: 12495144, 26522252, 33820638, 33820702, 33820703, ... 21 in total.
26522252   #19	ChemMol: 44026917, 30114307 APIChem: AC-8878 Boerchem Pharmatech BB: BC680816 EndoTherm: EN20 PubChem: 45073667...8 total ref: mol2, SDF, SMILES, flexibase 5.72,11.16,-6.12,2,2,0, 412.658, 5 Similar to: 33820638, 33820702, 33820703, 33845095, 33845096, ... 21 in total.
162333   #20	eMolecules: 206842875 Molport: MolPort-023-220-377, MolPort-001-764-939 Scientific Exchange (make on demand): F-138885 AK Scientific: L920 AKOS: AKOS001483023...79 total ref: mol2, SDF, SMILES, flexibase 1.48,-0.04,-4.09,2,2,0, 168.236, 0 Similar to: 4141343, 34016950,
12359580   #21	AK Scientific: W9297 Alfa-Aesar: H50101 Anward: ANW-46486 Ark Pharm Building Blocks: AK-86120 BePharm Building Blocks: B221126...18 total ref: mol2, SDF, SMILES, flexibase 3.01,-1.18,-4.39,0,2,0, 263.078, 3 lo: mol2, SDF, SMILES, flexibase 3.01,-0.59,-33.06,1,2,1, 264.086, 3 Similar to: 34550418,
19594594   #22	ChemMol: 30104666, 44026925 APIChem: AC-2094 BioSynth: Q-100732 Boerchem Pharmatech BB: BC209186 Bosche Scientific: P3162...88 total ref: mol2, SDF, SMILES, flexibase 3.64,5.8,-5.3,0,4,0, 293.407, 9 Similar to: 31977511, 31977512, 31977549,
4284428   #23	Molport: MolPort-002-501-972 AK Scientific: P895 AKOS: AKOS015842655 Angene Building Blocks: AGN-PC-00HOQZ Anward: ANW-29148...63 total ref: mol2, SDF, SMILES, flexibase 3.83,0.97,-4.81,1,2,0, 211.349, 3 Similar to: 4284429, 4284430, 5852269, 5852686, 5852692, ... 30 in total.
4284429   #24	Molport: MolPort-002-501-972 AK Scientific: P895 AKOS: AKOS015842655 Angene Building Blocks: AGN-PC-00HOQZ Anward: ANW-29148...61 total ref: mol2, SDF, SMILES, flexibase 3.83,0.11,-6.89,1,2,0, 211.349, 3 Similar to: 4284430, 5845862, 5845874, 5845912, 5845927, ... 34 in total.
4284430   #25	Molport: MolPort-002-501-972 AK Scientific: P895 AKOS: AKOS015842655 Angene Building Blocks: AGN-PC-00HOQZ Anward: ANW-29148...60 total ref: mol2, SDF, SMILES, flexibase 3.83,0.3,-5.34,1,2,0, 211.349, 3 Similar to: 5852269, 5852686, 5852692, 5852714, 5852717, ... 30 in total.
2504554   #26	Molport: MolPort-002-501-972 AK Scientific: P895 AKOS: AKOS015842655 Angene Building Blocks: AGN-PC-00HOQZ Anward: ANW-29148...61 total ref: mol2, SDF, SMILES, flexibase 3.83,0.18,-6.75,1,2,0, 211.349, 3 Similar to: 4284428, 4284429, 4284430, 5852269, 5852686, ... 30 in total.
2598988   #27	ChemMol: 1032866, 44027011, 51500636, 97803573, 30106787, 1203104 AK Scientific: V1130 AKOS: AKOS005064127 Aldrich CPR: CDS004620|ALDRICH Alfa-Aesar: H27755...56 total ref: mol2, SDF, SMILES, flexibase 1.83,3.17,-6.21,0,1,0, 131.537, 0
1680848   #28	ChemMol: 30106700, 1034642 Molport: MolPort-002-501-985 Scientific Exchange (make on demand): F-441518 AK Scientific: H220 Alfa-Aesar: L01312...72 total ref: mol2, SDF, SMILES, flexibase 4.13,8.57,-3.12,0,0,0, 168.239, 1
389554   #29	ChemMol: 44029076 Acros Organics: 42800 AK Scientific: 6237AC American Custom Chemicals Corp.: CHM0029880 Anward: ANW-58359...27 total ref: mol2, SDF, SMILES, flexibase 2.78,2.83,-4.25,0,2,0, 190.242, 4 Similar to: 5179013, 15776086, 31320019, 34437813, 34486094, ... 9 in total.
336792   #30	ChemMol: 44000181, 51500210, 30108573 ACT Chemical BB: ACT09658 AK Scientific: V1766 Alfa-Aesar: L19362 Angene Building Blocks: AGN-PC-0JWJQ2...52 total ref: mol2, SDF, SMILES, flexibase 1.56,3.71,-6.1,0,2,0, 200.035, 1 Similar to: 34321321, 34583870,
8729964   #31	ChemMol: 97802597, 30109843, 44027022 AK Scientific: W9544, W4682 AKOS: AKOS005072557 Aldrich CPR: CDS015808|ALDRICH Angene Building Blocks: AGN-PC-0QZI77...64 total ref: mol2, SDF, SMILES, flexibase 1.36,4.09,-9.23,1,5,0, 223.276, 2 ref: mol2, SDF, SMILES, flexibase 1.36,4.06,-7.93,1,5,0, 223.276, 2 Similar to: 43464037, 43464470,
8101003   #32	ChemMol: 30203829, 44006786, 30111729, 96705463, 44027460 eMolecules: 31260850 Molport: MolPort-002-045-614, MolPort-000-005-059 Acorn PharmaTech: ACN-S002129 Acros Organics: 42763...98 total ref: mol2, SDF, SMILES, flexibase 0.00,2.7,-11.2,1,4,0, 126.115, 2 lo: mol2, SDF, SMILES, flexibase 0.00,3.17,-39.81,2,4,1, 127.123, 2
1693568   #33	eMolecules: 504249 Scientific Exchange (make on demand): T-013367 Acros Organics: 13007 AK Scientific: U738 AKOS: AKOS003617771...227 total ref: mol2, SDF, SMILES, flexibase 5.99,11.83,-9.62,0,0,0, 252.316, 0 Similar to: 1530818,
519823   #34	ChemMol: 30107874 eMolecules: 1987568, 35780464 Molport: MolPort-006-069-296 TCM Database @ Taiwan: 28206, tcm03_005109 AK Scientific: W1153...54 total ref: mol2, SDF, SMILES, flexibase -1.26,7.59,-46.57,2,5,1, 342.415, 2 Similar to: 519824, 898399, 898438, 898659, 1704333, ... 15 in total.
16697984   #35	ChemMol: 44007723 ACT Chemical BB: ACT09193 AK Scientific: W4138, X8626 Amadis Chemical: A848712 Anward: ANW-47392...47 total ref: mol2, SDF, SMILES, flexibase -0.82,-2.47,-7.98,2,3,0, 115.132, 0 Similar to: 16697986,
2382126   #36	ChemMol: 1200878, 98002134, 30109997, 44001181, 1030138 AK Scientific: I684 Alfa-Aesar: B23937 Angene Building Blocks: AGN-PC-0D4UR8 Anward: ANW-34860...56 total ref: mol2, SDF, SMILES, flexibase 2.78,0.84,-3.92,1,1,0, 210.582, 2
21992384   #37	ChemMol: 44027336 Ark Pharm Building Blocks: AK140025 Boerchem Pharmatech BB: BC215791 Toronto Research Chemicals: D449515, M303932 AKOS BB (make-on-demand): AKOS015963234...11 total ref: mol2, SDF, SMILES, flexibase 3.37,9.74,-10.94,0,2,0, 298.426, 0 Similar to: 34645199, 39347794, 39347795, 39347796, 39347797, ... 12 in total.
16696764   #38	ChemMol: 44013440, 97300202, 30114160 Acorn PharmaTech: ACN-S001826 AK Scientific: W3478 Angene Building Blocks: AGN-PC-0001R7 Anward: ANW-49610...41 total ref: mol2, SDF, SMILES, flexibase 1.76,3.71,-5.69,0,3,0, 191.017, 2 Similar to: 39342159,
6095883   #39	ChemMol: 30111835, 44013168 AK Scientific: 7107AB Anward: ANW-63641 Apexmol Building Blocks: AM20040593 APIChem: AC-6710...30 total ref: mol2, SDF, SMILES, flexibase 2.52,-0.08,-10.88,1,3,0, 237.258, 2 Similar to: 39334347, 39334348, 39641404, 39641406, 39641408, ... 7 in total.
1845477   #40	ChemMol: 30104695, 1202143, 98001109 eMolecules: 487389 Molport: MolPort-000-871-190 Acros Organics: 42652 AK Scientific: O223...68 total ref: mol2, SDF, SMILES, flexibase 3.43,2.76,-6.02,0,1,0, 162.232, 2
1648185   #41	eMolecules: 479927 Acros Organics: 15514 AK Scientific: H383 AKOS: AKOS002710243 Alfa-Aesar: A12078...56 total ref: mol2, SDF, SMILES, flexibase 1.54,5.87,-9.94,0,4,0, 174.196, 6 Similar to: 1712644, 5854816, 32152149, 34590262, 34622278, ... 8 in total.
12341575   #42	ChemMol: 2101943, 30111500 eMolecules: 1939967 Molport: MolPort-001-021-031 Scientific Exchange (make on demand): Z-064378 AK Scientific: L832...58 total ref: mol2, SDF, SMILES, flexibase 0.60,-1.69,-6.5,1,3,0, 163.176, 0 Similar to: 12407818, 16991360, 34224118, 34224120, ... 7 in total.
1680788   #43	AK Scientific: L300 Alfa-Aesar: L03679 Angene Building Blocks: AGN-PC-0OQ4JL Anward: ANW-14384 Ark Pharm Building Blocks: AK158897...63 total ref: mol2, SDF, SMILES, flexibase 2.29,-0.48,-3.4,1,1,0, 150.221, 2 Similar to: 32005640, 32005643, 34450841,
896546   #44	Amidohydrolase AH-EFI: 5-fluorocytosine ChemMol: 30101612, 1201843, 96701188, 44002088 eMolecules: 511893, 914155 Molport: MolPort-001-774-493 Scientific Exchange (make on demand): POD_29/0637...178 total ref: mol2, SDF, SMILES, flexibase -0.43,-1.86,-13.91,3,4,0, 129.094, 0 Similar to: 6091046,
1718582   #45	Ark Pharm Building Blocks: AK-40985 Bide Pharmatech BB: BD105501 Boerchem Pharmatech BB: BC202578 NCI Plated 2007: 11793 Tetrahedron Building Blocks: TS36470...18 total ref: mol2, SDF, SMILES, flexibase 1.43,4.49,-8.82,0,3,0, 130.143, 5
31176476   #46	ChemMol: 44012270, 30110076, 1031388 AK Scientific: Z1623 Anward: ANW-72243 Apexmol Building Blocks: AM61722 APIChem: AC-4057...25 total ref: mol2, SDF, SMILES, flexibase 3.07,5.93,-4,0,1,0, 190.004, 0
14628889   #47	ChemMol: 1200704, 44008820, 98002568 Alfa-Aesar: H31644 Anward: ANW-47255 Apollo Scientific: PC9192 Ark Pharm Building Blocks: AK-34673...30 total ref: mol2, SDF, SMILES, flexibase 2.54,4.15,-6.4,0,2,0, 188.585, 2
158096   #48	ChemMol: 44027284 AK Scientific: Z4624 AKOS: AKOS001105957 Alfa-Aesar: L16751 Angene Building Blocks: AGN-PC-0KK8AL...37 total ref: mol2, SDF, SMILES, flexibase 0.32,3.5,-9.58,0,4,0, 150.105, 4
1690437   #49	eMolecules: 488120 Molport: MolPort-001-791-489 Acros Organics: 15433 Alfa-Aesar: A17976 Anward: ANW-16316...223 total ref: mol2, SDF, SMILES, flexibase 1.01,0.61,-4.56,1,2,0, 118.176, 5
1666736   #50	eMolecules: 474440 Molport: MolPort-001-779-655 Acorn PharmaTech: ACN-S002410 Acros Organics: 40717 Alfa-Aesar: A11476...56 total ref: mol2, SDF, SMILES, flexibase 1.72,7.14,-7.78,0,4,0, 202.25, 9 Similar to: 12153496, 33790215, 39017633,
3875744   #51	ChemMol: 44007773 AK Scientific: I805 AKOS: AKOS015836351 American Custom Chemicals Corp.: CHM0068374 Angene Building Blocks: AGN-PC-0OV5NS...74 total ref: mol2, SDF, SMILES, flexibase 3.43,3.59,-4.47,0,4,0, 228.288, 10 Similar to: 4975830, 12405193, 33840686, 34227450, 35854986, ... 9 in total.
13518237   #52	ChemMol: 30115388, 44027805, 44013745, 30115552, 96705565, 97801745, 44028569 Molport: MolPort-001-761-079 AK Scientific: W8371, V0692, X7282 Alfa-Aesar: H66987, H64602 Amadis Chemical: A846604...109 total ref: mol2, SDF, SMILES, flexibase -0.13,2.14,-14.14,2,4,0, 134.142, 0 ref: mol2, SDF, SMILES, flexibase 0.16,2.39,-8.79,3,4,0, 134.142, 0 lo: mol2, SDF, SMILES, flexibase -0.13,2.42,-30.83,3,4,1, 135.15, 0
1574048   #53	ChemMol: 44027225, 30202691, 96700029 Molport: MolPort-019-905-095 Anward: ANW-32996 Boerchem Pharmatech BB: BC202623 Bosche Scientific: O10890...41 total ref: mol2, SDF, SMILES, flexibase 2.62,5.65,-6.17,0,5,0, 246.266, 5 Similar to: 38295292,
2567353   #54	ChemMol: 30104716, 44027183, 2000198 AK Scientific: 6757AA APIChem: AC-2020 Ark Pharm Building Blocks: AK163847, AK-59008 Bide Pharmatech BB: BD5402...30 total ref: mol2, SDF, SMILES, flexibase 0.31,-0.95,-13.17,4,5,0, 215.278, 4 Similar to: 37052941,
406989   #55	ChemMol: 97800033, 44000028, 96707530, 1033811, 30100026, 1201184, 98000249, 1032221 eMolecules: 487643 Acorn PharmaTech: ACN-S003481 Acros Organics: 30661 Alfa-Aesar: A15177...73 total ref: mol2, SDF, SMILES, flexibase 1.71,1.77,-3.35,1,1,0, 130.093, 0
13614   #56	ChemMol: 30103090, 98000648, 1203313, 44002379, 1036885 eMolecules: 477661 Scientific Exchange (make on demand): Q-016112 Acros Organics: 14628, 40287 AKOS: AKOS000119091...126 total ref: mol2, SDF, SMILES, flexibase 1.82,2.99,-2.81,2,1,0, 172.025, 0 Similar to: 6093077,
3812960   #57	ChemMol: 30104650 Aldrich CPR: CDS019936|ALDRICH Alfa-Aesar: L17315 Angene Building Blocks: AGN-PC-00JWBO Anward: ANW-26037...71 total ref: mol2, SDF, SMILES, flexibase 2.36,2.48,-4.06,0,1,0, 184.491, 3
3872952   #58	ChemMol: 30104650 Aldrich CPR: CDS019936|ALDRICH Alfa-Aesar: L17315 Angene Building Blocks: AGN-PC-00JWBO Anward: ANW-26037...65 total ref: mol2, SDF, SMILES, flexibase 2.36,2.48,-4.06,0,1,0, 184.491, 3
8294976   #59	ChemMol: 44007379, 97800839 eMolecules: 503440 Molport: MolPort-001-791-468 Scientific Exchange (make on demand): F-441492 Acorn PharmaTech: ACN-S003438...64 total ref: mol2, SDF, SMILES, flexibase 0.71,1.6,-6.18,1,2,0, 137.182, 3 lo: mol2, SDF, SMILES, flexibase 0.71,1.88,-32.63,2,2,1, 138.19, 3
1758832   #60	ChemMol: 44027027 eMolecules: 484918 Molport: MolPort-001-766-000 Scientific Exchange (make on demand): F-441704 AK Scientific: H374...96 total ref: mol2, SDF, SMILES, flexibase 2.39,5.12,-4.6,0,1,0, 109.172, 0 Similar to: 2162323, 16637840, 34559718, 34578920, 39318623, ... 5 in total.
409248   #61	ChemMol: 1032244, 44008008, 1033834 Acros Organics: 44072 AK Scientific: R478 Angene Building Blocks: AGN-PC-0JLUYU Anward: ANW-20620...39 total ref: mol2, SDF, SMILES, flexibase 2.98,-0.44,-3.29,1,1,0, 156.612, 1 Similar to: 32208815, 34426879, 39233488,
2039874   #62	ChemMol: 44012987 eMolecules: 1105909 Scientific Exchange (make on demand): POD_63/0867 AK Scientific: Z7393 AKOS: AKOS000115229...78 total ref: mol2, SDF, SMILES, flexibase 1.23,2.66,-9.06,1,3,0, 161.16, 0 hi: mol2, SDF, SMILES, flexibase 1.69,0.7,-46.98,0,3,-1, 160.152, 0 Similar to: 39240154,
22007474   #63	ChemMol: 30108833, 44000295 AK Scientific: Y4990 Angene Building Blocks: AGN-PC-0W4I9D APIChem: AC-890 BioSynth: W-204120...19 total ref: mol2, SDF, SMILES, flexibase 0.49,3.96,-13.36,0,3,0, 148.165, 2 Similar to: 26505874,
8698270   #64	ChemMol: 83600375, 30104034, 2101551, 44003699, 1201713 eMolecules: 884867 Acros Organics: 24726 AKOS: AKOS005145592, AKOS001054750 Angene Building Blocks: AGN-PC-0JMVMB...79 total ref: mol2, SDF, SMILES, flexibase 1.26,2.38,-9.75,1,2,0, 163.098, 1 hi: mol2, SDF, SMILES, flexibase 1.72,1.25,-34.02,0,2,-1, 162.09, 1
22009603   #65	ChemMol: 44027126, 30113570 APIChem: AC-8163 Boerchem Pharmatech BB: BC222266 PubChem: 29941940 ref: mol2, SDF, SMILES, flexibase 6.69,12.42,-7.83,2,4,0, 381.303, 9
40442557   #66	ChemMol: 44031425 AK Scientific: 9448AA Anward: ANW-23001 Ark Pharm Building Blocks: AK-87347 Aromalake BB: LS10137...19 total ref: mol2, SDF, SMILES, flexibase 3.83,8.6,-4.78,0,4,0, 380.032, 6 Similar to: 44200657, 39951901,
1712792   #67	ChemMol: 1203361, 30106489 eMolecules: 487055 Molport: MolPort-000-006-298 Acros Organics: 18475 AK Scientific: U162...47 total ref: mol2, SDF, SMILES, flexibase 0.87,2.07,-12.36,0,4,0, 184.172, 0
51943248   #68	ChemMol: 44029081 Molport: MolPort-020-014-331 AK Scientific: W8752 Angene Building Blocks: AGN-PC-03ZHNQ Anward: ANW-45069...30 total ref: mol2, SDF, SMILES, flexibase 1.98,2.01,-4.45,0,3,0, 191.017, 0
17176299   #69	American Custom Chemicals Corp.: AAA0001997 Apexmol Building Blocks: AM806099 Beijing Acemol Technology: AMBZ0059 Boerchem Pharmatech BB: BC221521 Synblock: AB04772...12 total ref: mol2, SDF, SMILES, flexibase 2.01,5.64,-8.96,0,3,0, 191.23, 5 ref: mol2, SDF, SMILES, flexibase 2.01,4.95,-8.13,0,3,0, 191.23, 5 mid: mol2, SDF, SMILES, flexibase 2.01,6.49,-39.12,1,3,1, 192.238, 5 mid: mol2, SDF, SMILES, flexibase 2.01,5.98,-36.23,1,3,1, 192.238, 5 Similar to: 34561224, 34561230, 34623847, 34625579, 34959581, ... 7 in total.
2031142   #70	ChemMol: 42305335, 44005290, 30106348 Molport: MolPort-000-003-673 A&J Pharmtech: AJ-00867 Acorn PharmaTech: ACN-S002663 Acros Organics: 39256...70 total ref: mol2, SDF, SMILES, flexibase 2.15,6.36,-3.94,0,0,0, 116.163, 0
2169463   #71	ChemMol: 44019117, 97800914 AK Scientific: Z5750 Bachem: C-1540 Boerchem Pharmatech BB: BC654732 Combi-Blocks: ST-7005...21 total ref: mol2, SDF, SMILES, flexibase 2.16,1.66,-13.95,1,5,0, 235.239, 6 Similar to: 34429108, 34460747, 34624094, 36469171, 36470279, ... 7 in total.
22001667   #72	ChemMol: 44006988 Boerchem Pharmatech BB: BC220512 AKOS BB (make-on-demand): AKOS015967310 PubChem: 45358402, 29935037, 45358401 ref: mol2, SDF, SMILES, flexibase 2.68,6.77,-15.38,2,4,0, 413.341, 2 Similar to: 34347778, 34347779, 34347780, 34347781, 34347782, ... 12 in total.
22001673   #73	ChemMol: 44006988 Boerchem Pharmatech BB: BC220512 AKOS BB (make-on-demand): AKOS015967310 PubChem: 45358402, 29935041, 45358401 ref: mol2, SDF, SMILES, flexibase 2.68,6.71,-13.72,2,4,0, 413.341, 2 Similar to: 34347778, 34347779, 34347780, 34347781, 34347782, ... 12 in total.
22001678   #74	ChemMol: 44006988 Boerchem Pharmatech BB: BC220512 AKOS BB (make-on-demand): AKOS015967310 PubChem: 45358402, 29935044, 45358401 ref: mol2, SDF, SMILES, flexibase 2.68,7.3,-13.1,2,4,0, 413.341, 2 Similar to: 34347778, 34347779, 34347780, 34347781, 34347782, ... 12 in total.
22001683   #75	ChemMol: 44006988 Boerchem Pharmatech BB: BC220512 AKOS BB (make-on-demand): AKOS015967310 PubChem: 45358402, 29935047, 45358401 ref: mol2, SDF, SMILES, flexibase 2.68,6.84,-12.36,2,4,0, 413.341, 2 Similar to: 34347778, 34347779, 34347780, 34347781, 34347782, ... 12 in total.
4198795   #76	ChemMol: 30117300, 44024360, 44024719, 97805584 Acorn PharmaTech: ACN-S001469 AK Scientific: W5521 Angene Building Blocks: AGN-PC-0LRIMR Anward: ANW-51721...45 total ref: mol2, SDF, SMILES, flexibase 1.55,-1.39,-8.88,1,3,0, 153.572, 0
38339228   #77	ChemMol: 30111069, 44013072 AK Scientific: W5870 Angene Building Blocks: AGN-PC-07YK7I Anward: ANW-46556 APIChem: AC-5446...18 total ref: mol2, SDF, SMILES, flexibase 2.14,4.13,-5.75,2,2,0, 203.163, 2 Similar to: 39643323,
20156190   #78	ChemMol: 44009608, 44015193 Ark Pharm Building Blocks: AK156293 Boerchem Pharmatech BB: BC675515 Chembo Pharma: KB-70083 AKOS BB (make-on-demand): AKOS000299663...9 total ref: mol2, SDF, SMILES, flexibase 3.38,6.03,-7.44,0,1,0, 277.943, 1 Similar to: 2583728,
1633229   #79	TCM Database @ Taiwan: tcm03_002231, 29943, 33042 AK Scientific: M259 BioSynth: Q-100252 BOC Sciences BB: 2050-87-5 Boerchem Pharmatech BB: BC216501...35 total ref: mol2, SDF, SMILES, flexibase 3.13,9.09,-2.27,0,0,0, 178.347, 6
1690022   #80	ChemMol: 1035560, 44001312, 30100884 eMolecules: 535444 AKOS: AKOS005145661 Alfa-Aesar: A14736 Angene Building Blocks: AGN-PC-0JL8I6...56 total ref: mol2, SDF, SMILES, flexibase 3.57,6.45,-2.22,0,0,0, 185.064, 0
8294964   #81	ChemMol: 1201904, 1203082, 97800527, 30106243, 44005228, 44009148 eMolecules: 846646, 484489 Molport: MolPort-001-770-665 Acros Organics: 17212 AK Scientific: V2306...129 total ref: mol2, SDF, SMILES, flexibase 1.34,3.93,-4.82,0,1,0, 127.574, 1
21299034   #82	ChemMol: 44000891 Angene Building Blocks: AGN-PC-002JUE Anward: ANW-28096 Apexmol Building Blocks: AM20090681 Ark Pharm Building Blocks: AK112374...23 total ref: mol2, SDF, SMILES, flexibase 1.48,4.23,-5.69,0,3,0, 152.577, 4
330775   #83	ChemMol: 42307174, 44002463, 1032660, 42307069, 30102135, 42307173, 2100650, 97803516, 1203164, 1032659, 51500113 eMolecules: 1838914 Molport: MolPort-000-003-511 Acros Organics: 45370 AK Scientific: N555...90 total ref: mol2, SDF, SMILES, flexibase 2.61,-1.29,-3.25,0,1,0, 236.894, 0 lo: mol2, SDF, SMILES, flexibase 2.61,-1.18,-31.36,1,1,1, 237.902, 0
2511464   #84	ChemMol: 42306858, 44009199, 30114558, 1033456 Molport: MolPort-000-006-165 AK Scientific: W4842 Angene Building Blocks: AGN-PC-00PCC2 Anward: ANW-51004...57 total ref: mol2, SDF, SMILES, flexibase -0.83,-2.5,-6.77,1,3,0, 110.116, 1
6500184   #85	ChemMol: 30104216, 44003816 Acros Organics: 16441 APIChem: AC-14899 Aronis: a01265 BioSynth: Q-101251...275 total ref: mol2, SDF, SMILES, flexibase 3.25,7.07,-7.05,1,2,0, 288.431, 0 ref: mol2, SDF, SMILES, flexibase 3.99,5.16,-4.08,2,2,0, 288.431, 0 Similar to: 11592545, 11592546, 103270, 490793, 490794, ... 11 in total.
2561344   #86	ChemMol: 44010055, 1036618 AK Scientific: W8367 Angene Building Blocks: AGN-PC-0KL6G4 Anward: ANW-36937 Apexmol Building Blocks: AM20041147...36 total ref: mol2, SDF, SMILES, flexibase 1.14,2.26,-7.43,1,3,0, 163.176, 1 hi: mol2, SDF, SMILES, flexibase 2.10,0.92,-44.19,1,3,-1, 162.168, 1 Similar to: 32006960, 32117168, 34478941, 42077028, ... 4 in total.
49582039   #87	Boerchem Pharmatech BB: BC245013 ChemFuture PharmTech: CFP1651 Debye Scientific BB (Depleted): DB-007421 Matrix Scientific (Depleted): 057583 PubChem: 11388294...10 total ref: mol2, SDF, SMILES, flexibase -0.22,1.9,-5.2,0,2,0, 98.101, 0
2553892   #88	ChemMol: 83602541, 2000657, 44011845, 96709459 ACT Chemical BB: ACT02087 AK Scientific: W3703 AKOS: AKOS015899817 Angene Building Blocks: AGN-PC-03I146...43 total ref: mol2, SDF, SMILES, flexibase 2.92,6.86,-6.75,2,4,0, 276.38, 3 Similar to: 32105423, 34400623, 34472855, 39025101, 39129161, ... 6 in total.
4290331   #89	ChemMol: 44008476, 83603312 AK Scientific: W8570 Alfa-Aesar: H61836 Angene Building Blocks: AGN-PC-0KKOGJ Anward: ANW-37415...42 total ref: mol2, SDF, SMILES, flexibase 3.35,0.71,-3.9,1,1,0, 241.006, 1
80446   #90	ChemMol: 30117157, 1202432, 44024418, 98001082, 1036851 eMolecules: 509816 Scientific Exchange (make on demand): F-277920 AK Scientific: X2915 AKOS: AKOS000111238...79 total ref: mol2, SDF, SMILES, flexibase 2.88,-1.19,-2.68,2,1,0, 233.052, 0 Similar to: 3676573, 36452588, 36456921,
16125829   #91	ChemMol: 97802727, 1031351, 30110102, 44004837, 44012262, 98002975 Acorn PharmaTech: ACN-S003798 AK Scientific: W6776 Angene Building Blocks: AGN-PC-0KL2C7 Anward: ANW-31697...45 total ref: mol2, SDF, SMILES, flexibase 0.86,2.79,-7.97,2,2,0, 136.129, 0 Similar to: 34330911, 34348282,
8614494   #92	ChemMol: 96700249, 30100679, 44011576 eMolecules: 1972459 Scientific Exchange (make on demand): X-035885, F-139081 Acros Organics: 45446 AK Scientific: P474...91 total ref: mol2, SDF, SMILES, flexibase 0.73,1.68,-8.7,1,3,0, 146.149, 0
5688656   #93	BioSynth: W-104634 Boerchem Pharmatech BB: BC213199 Chembo Pharma: KB-173673 Element Store BB: b2star-6938-68-7 Enamine Building Blocks: EN300-84363...19 total ref: mol2, SDF, SMILES, flexibase -0.46,0.22,-14.52,4,3,0, 105.166, 1 lo: mol2, SDF, SMILES, flexibase -0.46,0.03,-64.91,5,3,1, 106.174, 1
5997456   #94	eMolecules: 879024 Molport: MolPort-000-884-657 Scientific Exchange (make on demand): F-235293 AK Scientific: HTS003819, S857 AKOS: AKOS000145887...46 total ref: mol2, SDF, SMILES, flexibase 0.29,-0.28,-12.79,2,5,0, 221.259, 3 Similar to: 34669532,
22009492   #95	ChemMol: 44007317 Molport: MolPort-003-983-397 AK Scientific: 0622AC Aldrich CPR: CDS010086|ALDRICH Anward: ANW-63656...25 total ref: mol2, SDF, SMILES, flexibase 0.42,2.18,-7.93,0,3,0, 94.073, 0
3995968   #96	ChemMol: 30104007, 44019457, 44003682 APIChem: AC-3466 Boerchem Pharmatech BB: BC207922 Molport BB: MolPort-003-983-467 AKOS BB (make-on-demand): AKOS015961726...21 total ref: mol2, SDF, SMILES, flexibase -2.09,-11.6,-12.85,5,10,0, 265.222, 3 Similar to: 4245682, 5821523, 5821544, 5836121, 5860972, ... 22 in total.
21985248   #97	ChemMol: 44003682, 30104007 APIChem: AC-3466 Boerchem Pharmatech BB: BC207922 AKOS BB (make-on-demand): AKOS015961726 ChEMBL DrugStore: CHEMBL1908346...8 total ref: mol2, SDF, SMILES, flexibase -2.09,-9.73,-16.99,5,10,0, 265.222, 3 Similar to: 33824399,
4219053   #98	ChemMol: 1202992 eMolecules: 2722837 Molport: MolPort-008-434-567, MolPort-000-876-861 AK Scientific: 7224AA AKOS: AKOS000118180...49 total ref: mol2, SDF, SMILES, flexibase 1.27,2.21,-8.33,2,3,0, 157.194, 2 Similar to: 31893724, 31893730, 31893741, 36224435, 38234931, ... 5 in total.
1672947   #99	ChemMol: 98000525, 44009157, 30100104, 97800167, 1201274 Acros Organics: 17971 ACT Chemical BB: ACT02955 Alfa-Aesar: A15300 Angene Building Blocks: AGN-PC-0BTQSC...72 total ref: mol2, SDF, SMILES, flexibase 3.93,7.37,-3.15,0,0,0, 207.07, 0
1625284   #100	eMolecules: 479393 Molport: MolPort-001-789-160 Acros Organics: 16405, 15832 AK Scientific: L608 AKOS: AKOS004900553...263 total ref: mol2, SDF, SMILES, flexibase 5.95,0.62,-11.07,0,2,0, 332.406, 2 Similar to: 5159512,

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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 = 808 ) limit 0,100

Smiles were