UCSF

Screening Compound Catalogs (137 in total)

Screening compounds are typically available in 1 mg to 20 mg pack sizes. We ourselves often purchase 10mg, which provides some room for error, to repeat an experiment, and to test for purity. We aim to only include vendors that sell 10mg for $100 or less, on average. Vendors selling compounds well over this price point are classifed as "boutique" and are excluded from most popular ZINC subsets, but may still be found by similarity searching.

 

These databases have been provided to us under collaborative agreements with each respective catalog owner. Catalogs have been filtered for drug discovery relevance, and thus compounds in the original catalog may not be in ZINC. Some documentation on ZINC subsets is available.

 

ZINC may be used free of charge for research by individuals and institutions. Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin.

Vendor Name Last
Updated
Purchasability Vendor Catalog Size ZINC Entries Filtered Unique Browse Download Usual Subset
3B Scientific Corporation 3B Scientific Corporation 2014-08-08 Items In Stock 75732 74528 7913 3844 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
A&J Pharmtech A&J Pharmtech 2015-01-05 Items In Stock 2417 2270 1 1 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Acorn PharmaTech Acorn PharmaTech 2012-08-21 Items In Stock 4635 4110 145 434 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Acros Organics Acros Organics 2015-01-03 Items In Stock 17674 14043 1156 90 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Active BioPharma Active BioPharma 2012-05-14 Items In Stock 1433 1531 117 111 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Adesis Adesis 2012-10-05 Items In Stock 1576 1355 8 39 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AF ChemPharm AF ChemPharm 2012-02-01 Items In Stock 1051 1352 35 943 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AK Scientific AK Scientific 2015-07-25 Items In Stock 116708 109711 5849 3634 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Aldrich CPR Aldrich CPR 2015-06-21 Items In Stock 178646 214449 20394 35658 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Alfa Chemistry Alfa Chemistry 2015-08-03 Items In Stock 56389 46863 7956 8287 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Alfa-Aesar Alfa-Aesar 2015-08-03 Items In Stock 34687 34300 2954 3901 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Alinda Alinda 2015-04-15 Items In Stock 186856 223782 6656 2790 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Amadis Chemical Amadis Chemical 2014-01-09 Items In Stock 2610 3141 102 347 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
American Custom Chemicals Corp. American Custom Chemicals Corp. 2013-01-17 Items In Stock 142958 217931 19284 69068 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AnalytiCon Discovery Natural Derivatives AnalytiCon Discovery Natural Derivatives 2013-02-17 Items In Stock 24800 25898 6 3748 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AnalytiCon Discovery NP AnalytiCon Discovery NP 2013-02-17 Items In Stock 5154 11247 684 4549 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Apeiron Synthesis Apeiron Synthesis 2012-06-06 Items In Stock 28 16 0 5 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
APIChem APIChem 2012-05-04 Items In Stock 17404 17865 841 126 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Apollo Scientific Apollo Scientific 2012-09-13 Items In Stock 42187 43287 3291 1657 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Apollo Scientific Bioactives Apollo Scientific Bioactives 2012-09-13 Items In Stock 3214 1361 2214 464 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Aronis Aronis 2013-02-14 Items In Stock 26677 31091 831 119 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Aronis (Make on Request) Aronis (Make on Request) 2013-02-19 Made On Demand 233598 274498 141856 30954 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Aronis BB Make-on-demand Aronis BB Make-on-demand 2013-02-16 Made On Demand 86278 75768 28991 47959 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Asinex Asinex 2012-08-03 Items In Stock 467802 692987 14263 189898 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AsisChem AsisChem 2015-08-03 Items In Stock 915175 349756 13192 98094 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Bachem Bachem 2012-01-08 Items In Stock 4776 4355 351 1770 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Beijing Advanced Technology Beijing Advanced Technology 2012-02-01 Items In Stock 32 32 0 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
BioBlocks BioBlocks 2014-05-12 Items In Stock 125426 159873 9791 861 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
BioSynth BioSynth 2015-11-30 Items In Stock 24163 23034 1019 3176 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Boroncore Boroncore 2014-01-20 Items In Stock 917 129 8 17 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Bosche Scientific Bosche Scientific 2013-02-21 Items In Stock 17544 18734 868 1099 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
BroadPharm BroadPharm 2013-01-14 Items In Stock 3981 3611 325 111 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Capot Chemical Capot Chemical 2012-08-28 Items In Stock 21535 19707 906 720 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Catsyn Catsyn 2014-01-09 Items In Stock 938 279 377 12 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Cayman Chemical Cayman Chemical 2012-02-01 Items In Stock 2525 4715 108 3096 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Chembo Pharma Chembo Pharma 2015-08-03 Items In Stock 277162 303183 648 52704 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChemBridge ChemBridge 2015-11-24 Items In Stock 1046044 1323194 8702 31905 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChemDiv ChemDiv 2015-04-16 Items In Stock 1428619 1745928 61661 23521 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChemFuture PharmTech ChemFuture PharmTech 2011-10-27 Items In Stock 1324 1349 80 91 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Chemical Block Chemical Block 2013-02-18 Items In Stock 125361 175665 9765 10811 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Chemivate Chemivate 2012-10-05 Items In Stock 516 525 1 507 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Chemstep Chemstep 2014-02-14 Items In Stock 73375 87546 1182 56972 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
CiVentiChem CiVentiChem 2014-01-30 Items In Stock 2925 3099 53 831 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
EDASA Scientific EDASA Scientific 2015-04-15 Items In Stock 8354 9772 90 1769 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Enamine Enamine 2014-08-18 Items In Stock 1878225 2660986 3225 41319 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Enamine-REAL Enamine-REAL 2013-02-15 Made On Demand 22120756 9125817 11376 8648897 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
EndoTherm EndoTherm 2013-08-09 Items In Stock 2782 2905 135 1066 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
EvoBlocks EvoBlocks 2012-02-23 Items In Stock 8367 10455 198 788 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Excenen Excenen 2014-08-08 Items In Stock 442 475 4 81 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
FineTech FineTech 2013-03-13 Items In Stock 30097 26626 3204 2697 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Florida Heterocyclic Compounds Florida Heterocyclic Compounds 2013-03-12 Items In Stock 32056 41192 3467 2696 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Fluorochem Fluorochem 2015-04-15 Items In Stock 168802 178111 4117 13329 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Focus Synthesis BB Make-on-Demand Focus Synthesis BB Make-on-Demand 2013-05-17 Made On Demand 1532 1522 68 33 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Fragmenta Fragmenta 2012-03-02 Items In Stock 1699 2011 79 821 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Frinton Frinton 2011-12-06 Items In Stock 1187 1313 124 32 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Frontier Scientific Services Frontier Scientific Services 2012-01-18 Items In Stock 65119 14752 923 544 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Georganics Georganics 2014-01-09 Items In Stock 872 995 92 56 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IBScreen IBScreen 2015-08-02 Items In Stock 466308 625038 16474 6857 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IBScreen Bioactives IBScreen Bioactives 2015-04-16 Items In Stock 760 1012 10 33 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IBScreen NP IBScreen NP 2015-06-21 Items In Stock 56799 84215 6199 7030 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Indofine Indofine 2012-10-25 Items In Stock 12030 10240 1565 1471 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Indofine Natural Products Indofine Natural Products 2013-02-18 Items In Stock 64 144 2 30 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Infarmatik Infarmatik 2012-08-03 Items In Stock 1499 1940 36 165 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Innovapharm Innovapharm 2014-05-13 Items In Stock 336856 419017 20850 1630 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Innovapharm BB Make on Demand Innovapharm BB Make on Demand 2014-05-06 Made On Demand 79422 101988 1536 4304 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Innovapharm Make-on-Demand Innovapharm Make-on-Demand 2013-03-01 Made On Demand 673505 786024 471068 525359 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Isoprenoids Isoprenoids 2013-04-20 Items In Stock 5 4 0 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
J&K Chemical J&K Chemical 2013-04-04 Items In Stock 9921 8679 997 370 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KaironKem KaironKem 2013-01-25 Items In Stock 1093 968 35 171 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KeyOrganics KeyOrganics 2015-08-03 Items In Stock 78171 94554 1294 4947 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KeyOrganics Bioactives KeyOrganics Bioactives 2015-07-24 Items In Stock 1149 1342 135 24 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Labotest Labotest 2013-05-28 Items In Stock 83021 96409 7019 23871 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Life Chemicals Life Chemicals 2015-12-02 Items In Stock 413286 466398 6853 23060 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Life Chemicals (Virtual) Life Chemicals (Virtual) 2015-04-15 Made On Demand 475970 539981 18258 517549 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Life Chemicals BB Make-on-Demand Life Chemicals BB Make-on-Demand 2012-10-11 Made On Demand 4945 5475 1 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Matrix Scientific Matrix Scientific 2012-09-17 Items In Stock 65271 74333 1419 707 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Maybridge Maybridge 2015-04-21 Items In Stock 54298 70150 1544 5258 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Maybridge Hit Finder Maybridge Hit Finder 2012-05-08 Items In Stock 14400 18663 224 1140 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Mcule Mcule 2013-08-14 Items In Stock 4835067 6403674 42308 133776 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MedChem Express MedChem Express 2015-12-04 Items In Stock 5115 4662 11 660 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroCombiChem MicroCombiChem 2011-11-22 Items In Stock 770 906 29 797 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroCombiChem BB Make-on-demand MicroCombiChem BB Make-on-demand 2011-11-22 Made On Demand 607 716 0 524 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroCombiChem Make-on-demand MicroCombiChem Make-on-demand 2011-11-22 Made On Demand 47 14 33 14 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroSource Pharmakon MicroSource Pharmakon 2012-05-09 Items In Stock 1600 2405 67 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroSource US Drugs MicroSource US Drugs 2012-05-09 Items In Stock 1280 1932 61 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroSource World Drugs MicroSource World Drugs 2012-06-20 Items In Stock 320 464 5 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Molcan Molcan 2011-09-12 Items In Stock 1240 1332 62 486 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MolMall (formerly Molecular Diversity Preservation International) MolMall (formerly Molecular Diversity Preservation International) 2014-09-08 Items In Stock 15723 30245 61 2103 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Nagase Nagase 2011-11-02 Items In Stock 78 79 2 26 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NCI Diversity 3 NCI Diversity 3 2012-07-25 Items In Stock 1597 1880 5 342 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NCI Plated 2007 NCI Plated 2007 2011-09-21 Items In Stock 139735 87374 21235 59580 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Oakwood Chemical Oakwood Chemical 2013-08-26 Items In Stock 73751 76767 2077 249 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Otava Otava 2015-12-02 Items In Stock 281841 316408 13464 2530 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Otava (Virtual) Otava (Virtual) 2015-12-01 Made On Demand 2737374 53765 3616 3524 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Otava BB Make-to-order Otava BB Make-to-order 2015-12-01 Made On Demand 57433 6938 11916 500 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PBMR Labs PBMR Labs 2013-02-16 Items In Stock 480244 570455 21679 39424 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Peakdale Peakdale 2011-12-06 Items In Stock 15339 17066 330 15117 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PepTech PepTech 2011-12-16 Items In Stock 2380 1692 771 552 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Pharmeks Pharmeks 2011-12-29 Items In Stock 259523 379166 24183 28810 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PKChem PKChem 2013-04-22 Items In Stock 34021 29565 2481 293 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Prestwick Chemical Prestwick Chemical 2012-10-15 Items In Stock 1200 2014 40 211 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Princeton BioMolecular Research Princeton BioMolecular Research 2015-08-04 Items In Stock 1213230 1475931 57046 55526 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Princeton NP Princeton NP 2013-02-15 Items In Stock 13284 14084 22 147 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ProVence ProVence 2012-10-11 Items In Stock 1792 1163 0 1163 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Rare Chemicals Rare Chemicals 2012-08-06 Items In Stock 10830 5578 344 2291 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Ryan Scientific Ryan Scientific 2015-04-17 Items In Stock 198774 269386 17193 5225 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Selleck Chemicals Selleck Chemicals 2015-04-15 Items In Stock 2462 2267 380 47 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Sequoia Research Products Sequoia Research Products 2014-03-10 Items In Stock 2266 2208 374 6 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ShangHai Biochempartner ShangHai Biochempartner 2012-09-17 Items In Stock 1191 1207 46 221 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Shanghai Sinofluoro Scientific Shanghai Sinofluoro Scientific 2014-01-21 Items In Stock 1535 1348 137 42 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Specs Specs 2015-11-23 Items In Stock 212531 277409 14924 8149 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Specs Natural Products Specs Natural Products 2015-11-23 Items In Stock 880 1489 8 510 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Sphinx Make-on-demand Sphinx Make-on-demand 2013-04-21 Made On Demand 23722 24478 334 9547 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Squarix Squarix 2013-08-13 Items In Stock 444 609 35 376 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
StruChem BB make-on-demand StruChem BB make-on-demand 2014-04-29 Made On Demand 7825 8592 329 338 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Synchem UG and Co KG Synchem UG and Co KG 2014-09-08 Items In Stock 6036 5950 315 583 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Synthon-Lab Synthon-Lab 2011-10-07 Items In Stock 54436 81096 2645 2209 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TCI TCI 2012-03-01 Items In Stock 20310 17320 2570 1110 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TimTec TimTec 2013-01-16 Items In Stock 184675 229341 10686 15116 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TimTec BB Make on Demand TimTec BB Make on Demand 2011-12-14 Made On Demand 32334 39213 1271 55 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TimTec Make-on-Demand TimTec Make-on-Demand 2014-05-14 Made On Demand 531892 643249 36221 962 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TimTec Natural Derivatives TimTec Natural Derivatives 2012-06-20 Items In Stock 3040 4943 67 307 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Tocris Tocris 2014-10-03 Items In Stock 5911 3644 462 533 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Toronto Research Chemicals Toronto Research Chemicals 2013-07-15 Items In Stock 26908 26234 409 10828 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Toslab Toslab 2011-12-07 Items In Stock 22065 29502 4935 6315 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Tractus Tractus 2014-08-18 Items In Stock 140463 152699 7877 11516 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Ubichem Ubichem 2012-07-25 Items In Stock 1220 1230 88 380 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UORSY UORSY 2012-10-29 Items In Stock 1190916 1449460 26441 579289 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UORSY Make-on-demand UORSY Make-on-demand 2014-09-03 Made On Demand 978115 1310640 585 227011 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Vesino Industrial Co Ltd Vesino Industrial Co Ltd 2014-10-10 Items In Stock 16957 17794 968 320 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Vitas-M Vitas-M 2015-12-03 Items In Stock 1294572 1640817 69001 18337 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
W&J PharmaChem W&J PharmaChem 2015-07-24 Items In Stock 873 1345 71 484 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Wisdom Chemicals Wisdom Chemicals 2012-10-01 Items In Stock 32420 32698 0 32662 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Zelinsky Institute Zelinsky Institute 2013-02-19 Items In Stock 311687 385115 15306 348 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Zelinsky Institute Make on Demand Zelinsky Institute Make on Demand 2012-06-19 Made On Demand 2056 2189 2 462 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ZereneX ZereneX 2012-05-09 Items In Stock 23218 30382 7 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Zylexa Pharma Zylexa Pharma 2012-05-07 Items In Stock 34154 39162 1114 1782 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase