# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-06-28T14:50:29+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'MedChemComm') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"7112106","5.975","0.0002","11.69","0.0003","23.785","0.0005","90","","90","","90","","1661.33","0.08","200","","","","","","","","","","Laboratory at AlderleyPark Ba 001 isomer 2, crystallised from diethyl ether by evaporation","5","P 21 21 21","P 2ac 2ab","19","AZ12576722, AZ SBBG: 2006-10-306","(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one","","- C18 H18 Br N O2 -","- C18 H18 Br N O2 -","- C72 H72 Br4 N4 O8 -","4","1","","McCoull, William; Augustin, Martin; Blake, Caroline; Ertan, Anne; Kilgour, Elaine; Krapp, Stephan; Moore, Jane E.; Newcombe, Nicholas J.; Packer, Martin J.; Rees, Amanda; Revill, John; Scott, James S.; Selmi, Nidhal; Gerhardt, Stefan; Ogg, Derek J.; Steinbacher, Stefan; Whittamore, Paul R. O.","Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)","MedChemComm","2014","5","1","57","","10.1039/c3md00234a","","","0.71073","MoKα","","0.0549","0.037","","","0.0883","0.0941","","","","","","1.054","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112497","12.104","0.005","16.437","0.005","27.634","0.005","90","0.005","90","0.005","90","0.005","5498","3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 Cu2 N2 O10 -","- C24 H34 Cu2 N2 O10 -","- C192 H272 Cu16 N16 O80 -","8","2","","Arjmand, Farukh; Muddassir, Mohd; Zaidi, Yusra; Ray, Debashis","Design, synthesis and crystal structure determination of dinuclear copper-based potential chemotherapeutic drug entities; in vitro DNA binding, cleavage studies and an evaluation of genotoxicity by micronucleus test and comet assay","MedChemComm","2013","4","2","394","","10.1039/c2md20141k","","","0.71069","MoKα","","0.0975","0.0628","","","0.1443","0.1886","","","","","","1.069","","","","has coordinates","180238","2020-10-21","18:00:00",""
"7112498","5.4814","0.0002","15.0113","0.0006","18.9143","0.0007","90","","90.881","0.002","90","","1556.14","0.1","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H21 Cl N2 O3 -","- C15 H21 Cl N2 O3 -","- C60 H84 Cl4 N8 O12 -","4","1","","Cojocaru, O. Andreea; Bica, Katharina; Gurau, Gabriela; Narita, Asako; McCrary, Parker D.; Shamshina, Julia L.; Barber, Patrick S.; Rogers, Robin D.","Prodrug ionic liquids: functionalizing neutral active pharmaceutical ingredients to take advantage of the ionic liquid form","MedChemComm","2013","4","3","559","","10.1039/c3md20359j","","","0.71073","MoKα","","0.0417","0.0306","","","0.0695","0.0749","","","","","","1.018","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112499","9.5949","0.0007","14.3513","0.001","17.5913","0.0013","90","","102.694","0.001","90","","2363.1","0.3","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C22 H37 Cl N O3 P -","- C22 H37 Cl N O3 P -","- C88 H148 Cl4 N4 O12 P4 -","4","1","","Cojocaru, O. Andreea; Bica, Katharina; Gurau, Gabriela; Narita, Asako; McCrary, Parker D.; Shamshina, Julia L.; Barber, Patrick S.; Rogers, Robin D.","Prodrug ionic liquids: functionalizing neutral active pharmaceutical ingredients to take advantage of the ionic liquid form","MedChemComm","2013","4","3","559","","10.1039/c3md20359j","","","0.71073","MoKα","","0.0602","0.0462","","","0.1105","0.1192","","","","","","1.03","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112500","9.795","0.0002","14.728","0.0003","10.036","0.0002","90","","107.768","0.001","90","","1378.74","0.05","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H14 N4 S -","- C15 H14 N4 S -","- C60 H56 N16 S4 -","4","1","","Ciupa, Alexander; De Bank, Paul A.; Mahon, Mary F.; Wood, Pauline J.; Caggiano, Lorenzo","Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines","MedChemComm","2013","4","6","956","","10.1039/c3md00077j","","","0.71073","MoKα","","0.0608","0.0392","","","0.0883","0.0979","","","","","","1.026","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112501","6.977","0.0001","22.095","0.0002","26.601","0.0003","90","","90","","90","","4100.73","0.08","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C24 H23 N3 O4 -","- C24 H23 N3 O4 -","- C192 H184 N24 O32 -","8","1","","Ciupa, Alexander; De Bank, Paul A.; Mahon, Mary F.; Wood, Pauline J.; Caggiano, Lorenzo","Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines","MedChemComm","2013","4","6","956","","10.1039/c3md00077j","","","0.71073","MoKα","","0.0649","0.0422","","","0.0882","0.0991","","","","","","1.051","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112502","9.77","0.0002","9.7877","0.0003","12.2436","0.0005","88.65","0.003","87.135","0.003","75.316","0.002","1131.08","0.06","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H27 Au N2 O S -","- C26 H27 Au N2 O S -","- C52 H54 Au2 N4 O2 S2 -","2","1","","Rubbiani, Riccardo; Schuh, Esther; Meyer, Andreas; Lemke, Jessika; Wimberg, Jan; Metzler-Nolte, Nils; Meyer, Franc; Mohr, Fabian; Ott, Ingo","TrxR inhibition and antiproliferative activities of structurally diverse gold N-heterocyclic carbene complexes","MedChemComm","2013","4","6","942","","10.1039/c3md00076a","","","0.7107","MoKα","","0.0365","0.0315","","","0.0631","0.0652","","","","","","1.107","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112503","7.2598","0.0002","10.0853","0.0003","12.2011","0.0003","101.01","0.001","93.643","0.002","100.482","0.001","857.77","0.04","296","2","296","2","","","","","","","synthetised","5","P -1","-P 1","2","","6,7-dimethoxy-1-methyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazol-4-amine dihydrochloride","","- C13 H21 Cl2 N3 O4 -","- C13 H21 Cl2 N3 O4 -","- C26 H42 Cl4 N6 O8 -","2","1","","Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick","Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease","MedChemComm","2013","4","6","925","","10.1039/c3md00041a","","","0.71073","MoKα","","0.0647","0.0422","","","0.1214","0.1372","","","","","","1.016","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112504","6.7601","0.0002","8.9249","0.0003","22.5441","0.0005","90","","97.265","0.002","90","","1349.24","0.07","296","2","296","2","","","","","","","synthetised","6","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-{(5E)-5-[(dimethylamino)methylene]-6-oxo-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thien-4-yl}-2.2,2-trifluoroacetamide","","- C12 H11 F3 N2 O2 S -","- C12 H11 F3 N2 O2 S -","- C48 H44 F12 N8 O8 S4 -","4","1","","Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick","Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease","MedChemComm","2013","4","6","925","","10.1039/c3md00041a","","","0.71073","MoKα","","0.0743","0.0465","","","0.1115","0.1259","","","","","","1.052","","","","has coordinates,has disorder","301857","2025-08-21","22:47:15",""
"7112505","23.812","0.007","6.666","0.0007","18.297","0.004","90","","123.79","0.03","90","","2413.7","1.2","295","2","295","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C22 H34 N O6 Si -","- C22 H34 N O6 Si -","- C88 H136 N4 O24 Si4 -","4","1","","Wang, Jen-Tsung; Lin, Ting-Chien; Chen, Ying-Hsuan; Lin, Chun-Hung; Fang, Jim-Min","Polyhydroxylated pyrrolidine and 2-oxapyrrolizidine as glycosidase inhibitors","MedChemComm","2013","4","5","783","","10.1039/c3md00033h","","","1.54178","CuKα","","0.0612","0.0575","","","0.1555","0.1659","","","","","","1.034","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112506","7.929","0.004","12.53","0.004","12.977","0.008","90","","90","","90","","1289.3","1.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H15 Cl N2 O -","- C14 H15 Cl N2 O -","- C56 H60 Cl4 N8 O4 -","4","1","","Masciocchi, Daniela; Gelain, Arianna; Porta, Federica; Meneghetti, Fiorella; Pedretti, Alessandro; Celentano, Giuseppe; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Asai, Akira; Villa, Stefania","Synthesis, structure–activity relationships and stereochemical investigations of new tricyclic pyridazinone derivatives as potential STAT3 inhibitors","MedChemComm","2013","4","8","1181","","10.1039/c3md00095h","","","0.71073","MoKα","","0.0948","0.041","","","0.088","0.1029","","","","","","0.949","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112507","16.0735","0.0005","7.0772","0.0002","18.7585","0.0006","90","","113.351","0.001","90","","1959.1","0.1","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C37 H43 Cl O17 -","- C37 H43 Cl O17 -","- C74 H86 Cl2 O34 -","2","1","","Mascitti, Vincent; Thuma, Benjamin A.; Smith, Aaron C.; Robinson, Ralph P.; Brandt, Thomas; Kalgutkar, Amit S.; Maurer, Tristan S.; Samas, Brian; Sharma, Raman","On the importance of synthetic organic chemistry in drug discovery: reflections on the discovery of antidiabetic agent ertugliflozin","MedChemComm","2013","4","1","101","","10.1039/c2md20163a","","","1.54178","CuKα","","0.0537","0.0418","","","0.1062","0.1152","","","","","","1.036","","","","has coordinates,has disorder","301857","2025-08-21","22:47:15",""
"7112508","12.3996","0.0003","8.7715","0.0002","18.6699","0.0004","90","","104.088","0.001","90","","1969.52","0.08","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.0841","0.043","","0.1019","0.0459","0.0438","","","","","","1.0758","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112509","7.2983","0.0002","9.2081","0.0003","12.3051","0.0005","107.988","0.002","96.327","0.002","107.403","0.001","731.59","0.05","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H17 N O5 -","- C16 H17 N O5 -","- C32 H34 N2 O10 -","2","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.0451","0.0406","","0.0587","0.0453","0.0422","","","","","","1.0968","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112510","11.3216","0.0005","7.0251","0.0003","18.4969","0.0008","90","","92.747","0.003","90","","1469.47","0.11","123","","123","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H17 N O5 -","- C16 H17 N O5 -","- C64 H68 N4 O20 -","4","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.1271","0.0517","","0.1295","0.0507","0.0466","","","","","","1.0906","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112511","5.1885","0.0005","11.4587","0.001","21.469","0.002","75.373","0.005","86.058","0.005","83.124","0.004","1225.2","0.2","200","","","","","","","","","","Local laboratory at SBBG","5","P -1","-P 1","2","AZ12408627 acetic acid solvate, Analysis Report AZ SBBG: 2005-39-301, DGAT1 project","(trans-4-{4-[({5-[(2,4,5-trifluorophenyl)amino]-1,3,4-oxadiazol-2-yl} carbonyl)amino]phenyl}cyclohexyl)acetic acid","","- C25 H25 F3 N4 O6 -","- C25 H25 F3 N4 O6 -","- C50 H50 F6 N8 O12 -","2","1","","Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J.","Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1","MedChemComm","2013","4","1","151","","10.1039/c2md20187a","","","0.71073","MoKα","","0.1104","0.0525","","","0.1206","0.1412","","","","","","0.922","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112512","29.7773","0.0014","6.32","0.0003","23.2587","0.0011","90","","100.671","0.003","90","","4301.4","0.4","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-(6-fluoro-5-(5-(2,4,5- trifluorophenylamino)-1,3,4-oxadiazole-2- carboxamido)pyridin-2-yloxy)cyclo- hexanecarboxylic acid","","- C21 H17 F4 N5 O5 -","- C21 H17 F4 N5 O5 -","- C168 H136 F32 N40 O40 -","8","1","","Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J.","Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1","MedChemComm","2013","4","1","151","","10.1039/c2md20187a","","","0.71073","MoKα","","0.0924","0.0429","","","0.1071","0.1372","","","","","","1.016","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112513","5.2885","0.0007","11.2227","0.0015","16.881","0.002","85.165","0.006","83.895","0.006","76.853","0.005","968.2","0.2","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","tetrahydrofuran-3-yl 4-(5-((3-cyanopyridin-4-yl) methoxy)pyrimidin-2-yl)piperazine-1-carboxylate","","- C20 H22 N6 O4 -","- C20 H22 N6 O4 -","- C40 H44 N12 O8 -","2","1","","Scott, James S.; Birch, Alan M.; Brocklehurst, Katy J.; Brown, Hayley S.; Goldberg, Kristin; Groombridge, Sam D.; Hudson, Julian A.; Leach, Andrew G.; MacFaul, Philip A.; McKerrecher, Darren; Poultney, Ruth; Schofield, Paul; Svensson, Per H.","Optimisation of aqueous solubility in a series of G protein coupled receptor 119 (GPR119) agonists","MedChemComm","2013","4","1","95","","10.1039/c2md20130e","","","0.71073","MoKα","","0.0742","0.0549","","","0.1402","0.1478","","","","","","1.066","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112563","16.266","0.004","11.114","0.003","9.8401","0.0016","90","","101.629","0.013","90","","1742.4","0.7","90","0.5","90","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 N3 O3 -","- C19 H17 N3 O3 -","- C76 H68 N12 O12 -","4","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","0.71073","MoKα","","0.074","0.047","","","0.108","0.121","","","","","","1.017","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112564","10.139","0.002","8.597","0.002","20.157","0.005","90","","90","","90","","1757","0.7","90","0.5","90","0.5","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C19 H17 N3 O3 -","- C19 H17 N3 O3 -","- C76 H68 N12 O12 -","4","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.034","0.032","","","0.083","0.084","","","","","","1.054","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112565","10.0348","0.0005","12.0728","0.0006","13.3158","0.001","110.46","0.005","102.622","0.004","101.132","0.004","1409.38","0.16","90","0.5","90","0.5","","","","","","","","4","P -1","-P 1","2","","","","- C30 H30 N4 O6 -","- C30 H30 N4 O6 -","- C60 H60 N8 O12 -","2","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.044","0.037","","","0.096","0.102","","","","","","1.025","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112566","8.9371","0.0004","10.3208","0.0005","16.1899","0.0007","77.863","0.002","81.983","0.002","78.622","0.002","1423.75","0.11","90","0.5","90","0.5","","","","","","","","5","P -1","-P 1","2","","","","- C30.4 H18.8 Cl4.8 N4 O2 -","- C29 H16 Cl2 N4 O2 -","- C58 H32 Cl4 N8 O4 -","2","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.0697","0.0656","","","0.1435","0.1451","","","","","","1.104","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7112567","9.608","0.001","14.966","0.001","17.648","0.001","112.645","0.001","98.126","0.001","90.686","0.002","2312.4","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C49 H63 Cl N2 O6 Zn -","- C49 H63 Cl N2 O6 Zn -","- C98 H126 Cl2 N4 O12 Zn2 -","2","1","","Pucci, Daniela; Bellini, Tommaso; Crispini, Alessandra; D'Agnano, Igea; Liguori, Paola F.; Garcia-Orduña, Pilar; Pirillo, Sante; Valentini, Alessandra; Zanchetta, Giuliano","DNA binding and cytotoxicity of fluorescent curcumin-based Zn(ii) complexes","MedChemComm","2012","3","4","462","","10.1039/c2md00261b","","","0.7378","synchrotron","","0.099","0.0733","","","0.2035","0.2275","","","","","","1.079","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112568","11.372","0.004","11.428","0.005","11.129","0.004","90","","90","","90","","1446.3","1","110","2","110","2","","","","","","","","5","P n a 21","P 2c -2n","33","none","","","- C13 H21 B F3 P -","- C13 H21 B F3 P -","- C52 H84 B4 F12 P4 -","4","1","","Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.","Harvesting 18F-fluoride ions in water via direct 18F–19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies","MedChemComm","2012","3","10","1305","","10.1039/c2md20105d","","","0.71073","MoKα","","0.0301","0.0285","","","0.0706","0.0715","","","","","","1.047","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112569","9.163","0.01","12.426","0.014","17.335","0.019","90","","100.483","0.018","90","","1941","4","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 B F3 O2 P -","- C21 H19 B F3 O2 P -","- C84 H76 B4 F12 O8 P4 -","4","1","","Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.","Harvesting 18F-fluoride ions in water via direct 18F–19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies","MedChemComm","2012","3","10","1305","","10.1039/c2md20105d","","","0.71073","MoKα","","0.1446","0.0895","","","0.2502","0.2884","","","","","","1.024","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112570","11.7974","0.0015","13.942","0.0018","13.4238","0.0017","90","","101.254","0.002","90","","2165.5","0.5","294","2","294","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2,2,8,9,13,13-Hexamethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10- trioxa-dibenzo[c,g]phenanthrene-7,11-dione","","- C25 H28 O5 -","- C25 H28 O5 -","- C100 H112 O20 -","4","1","","Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A.","Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel–hetero-Diels–Alder reactions and their biological evaluation towards antiproliferative activity","MedChemComm","2012","3","6","652","","10.1039/c2md20023f","","","0.71073","MoKα","","0.0524","0.0431","","","0.1197","0.1279","","","","","","1.035","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112571","15.4539","0.0011","7.4613","0.0005","16.2148","0.0011","90","","106.214","0.001","90","","1795.3","0.2","294","2","294","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,2,8,-Trimethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10-trioxa-dibenzo[c.g] phenanthrene-7,11-dione","","- C22 H22 O5 -","- C22 H22 O5 -","- C88 H88 O20 -","4","1","","Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A.","Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel–hetero-Diels–Alder reactions and their biological evaluation towards antiproliferative activity","MedChemComm","2012","3","6","652","","10.1039/c2md20023f","","","0.71073","MoKα","","0.0491","0.0462","","","0.1298","0.1329","","","","","","1.043","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112572","15.248","0.0013","12.5719","0.001","14.0243","0.0012","90","","115.645","0.003","90","","2423.6","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H28 N2 O2 -","- C28 H27 N3 O2 -","- C112 H108 N12 O8 -","4","1","","Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit","(Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines","MedChemComm","2012","3","6","667","","10.1039/c2md00273f","","","0.71073","MoKα","","0.1569","0.1304","","","0.3633","0.3845","","","","","","2.591","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112573","7.3912","0.0004","12.3586","0.0006","20.4375","0.001","90","","94.331","0.002","90","","1861.53","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H19 I N2 O2 -","- C21 H16 I N3 O2 -","- C84 H64 I4 N12 O8 -","4","1","","Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit","(Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines","MedChemComm","2012","3","6","667","","10.1039/c2md00273f","","","0.71073","MoKα","","0.0301","0.0242","","","0.0906","0.1041","","","","","","0.834","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112574","9.1873","0.0003","10.2806","0.0002","11.8644","0.0003","94.876","0.001","103.767","0.002","102.245","0.001","1052.76","0.05","200","2","200","2","","","","","","","","4","P -1","-P 1","2","4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin- 1-yl)pyrimidin-5-y","4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile","","- C21 H23 N8 O2 -","- C21 H23 N8 O2 -","- C42 H46 N16 O4 -","2","1","","Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph","Oxadiazole isomers: all bioisosteres are not created equal","MedChemComm","2012","3","5","600","","10.1039/c2md20054f","","","0.71073","MoKα","","0.0999","0.0892","","","0.1812","0.1846","","","","","","1.215","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112575","6.8535","0.0017","11.759","0.003","24.167","0.008","90","","90","","90","","1947.6","0.9","200","2","200","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","4-((2-(4-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2- methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile","4-((2-(4-(5-(difluoromethyl)-1,2,4- oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile","","- C19 H18 F2 N8 O2 -","- C19 H18 F2 N8 O2 -","- C76 H72 F8 N32 O8 -","4","1","","Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph","Oxadiazole isomers: all bioisosteres are not created equal","MedChemComm","2012","3","5","600","","10.1039/c2md20054f","","","0.71073","MoKα","","0.0411","0.0317","","","0.0848","0.0999","","","","","","1.113","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112576","18.4455","0.0005","5.8641","0.0002","20.5004","0.0006","90","","114.067","0.001","90","","2024.69","0.11","150","2","150","2","","","","","","","synthetised","5","P 1 21/c 1","-P 2ybc","14","5-((1-(4-methoxybenzyl)piperidin-4-yl)methyloxy)pyrrolo (1,2- a)thieno(3,2-e)pyrazine","5-[(1-(4-methoxybenzyl)piperidin-4-yl)methyloxy]pyrrolo [1,2-a]thieno[3,2-e]pyrazine","","- C23 H25 N3 O2 S -","- C23 H25 N3 O2 S -","- C92 H100 N12 O8 S4 -","4","1","","Lecoutey, Cédric; Rochais, Christophe; Genest, David; Butt-Gueulle, Sabrina; Ballandonne, Céline; Corvaisier, Sophie; Dulin, Fabienne; Lepailleur, Alban; Sopkova-de Oliveira Santos, Jana; Dallemagne, Patrick","Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands","MedChemComm","2012","3","5","627","","10.1039/c2md20063e","","","0.71073","MoKα","","0.0636","0.0404","","","0.0947","0.1074","","","","","","1.018","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112577","11.115","0.003","5.008","0.003","14.112","0.005","90","","92.28","0.01","90","","784.9","0.6","293","2","293","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C16 H9 Cl F3 N3 O2 -","- C16 H9 Cl F3 N3 O2 -","- C32 H18 Cl2 F6 N6 O4 -","2","1","","Masciocchi, Daniela; Villa, Stefania; Meneghetti, Fiorella; Pedretti, Alessandro; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Nakano, Shintaro; Asai, Akira; Gelain, Arianna","Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors","MedChemComm","2012","3","5","592","","10.1039/c2md20018j","","","0.71073","MoKα","","0.2155","0.0439","","","","0.0571","","","","","","0.846","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112578","9.8549","0.001","15.641","0.002","16.5024","0.001","90","","100.507","0.006","90","","2501","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H32 Cr O5 -","- C29 H32 Cr O5 -","- C116 H128 Cr4 O20 -","4","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.097","0.0497","","","0.1018","0.1167","","","","","","0.984","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112579","7.9722","0.0004","12.8619","0.0007","13.5661","0.0005","68.848","0.003","81.683","0.003","81.459","0.002","1276.66","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H31 Cr F O5 -","- C29 H31 Cr F O5 -","- C58 H62 Cr2 F2 O10 -","2","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.051","0.0354","","","0.0853","0.0903","","","","","","1.059","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112580","8.9498","0.0005","11.2208","0.0009","13.8926","0.0011","90.023","0.003","106.008","0.004","104.171","0.005","1296.78","0.17","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H34 Cr O5 -","- C30 H34 Cr O5 -","- C60 H68 Cr2 O10 -","2","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.0735","0.0415","","","0.0976","0.1162","","","","","","0.979","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112581","32.4358","0.0019","34.6","0.002","9.8268","0.0005","90","","90","","90","","11028.4","1.1","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C30 H31 Cr F3 O5 -","- C30 H31 Cr F3 O5 -","- C480 H496 Cr16 F48 O80 -","16","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.0545","0.0385","","","0.0781","0.0836","","","","","","1.039","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112582","9.2497","0.0007","10.8904","0.0009","11.0733","0.0009","84.708","0.006","73.497","0.006","69.745","0.006","1003.34","0.15","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H11 Br Cl2 N2 O4 S -","- C19 H11 Br Cl2 N2 O4 S -","- C38 H22 Br2 Cl4 N4 O8 S2 -","2","1","","Ali, Sher; Saeed, Aamer; Abbas, Naeem; Shahid, Mohammad; Bolte, Michael; Iqbal, Jamshed","Design, synthesis and molecular modelling of novel methyl[4-oxo-2-(aroylimino)-3-(substituted phenyl)thiazolidin-5-ylidene]acetates as potent and selective aldose reductase inhibitors","MedChemComm","2012","3","11","1428","","10.1039/c2md20228j","","","0.71073","MoKα","","0.0799","0.0676","","","0.1817","0.1928","","","","","","1.037","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112583","5.6345","0.0003","6.2244","0.0003","16.3779","0.0009","90","","92.902","0.004","90","","573.66","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 O2 S2 -","- C12 H10 O2 S2 -","- C24 H20 O4 S4 -","2","0.5","","Luo, Yi; Li, Xiaoling; Chen, Tianfeng; Wang, Yi; Zheng, Wenjie","Synthesis of a novel thiophene derivative that induces cancer cell apoptosis through modulation of AKT and MAPK pathways","MedChemComm","2012","3","9","1143","","10.1039/c2md20041d","","","0.71073","MoKα","","0.0752","0.0609","","","0.1745","0.19","","","","","","1.092","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112584","51.309","0.006","7.2426","0.001","10.7246","0.0012","90","","94.098","0.006","90","","3975.2","0.8","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H27 Fe N3 O2 -","- C21 H27 Fe N3 O2 -","- C168 H216 Fe8 N24 O16 -","8","1","","Spencer, John; Amin, Jahangir; Boddiboyena, Ramesh; Packham, Graham; Cavell, Breeze E.; Syed Alwi, Sharifah S.; Paranal, Ronald M.; Heightman, Tom D.; Wang, Minghua; Marsden, Brian; Coxhead, Peter; Guille, Matthew; Tizzard, Graham J.; Coles, Simon J.; Bradner., James E.","Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors","MedChemComm","2012","3","1","61","","10.1039/c1md00203a","","","0.71073","MoKα","","0.1332","0.0816","","","0.1966","0.2289","","","","","","1.046","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112721","18.9236","0.0016","10.8634","0.0007","11.9925","0.001","90","","127.54","0.002","90","","1954.8","0.3","173","1","173","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H12 Cl2 N2 O Pt -","- C5 H12 Cl2 N2 O Pt -","- C40 H96 Cl16 N16 O8 Pt8 -","8","1","","Yadav, Paras N.; Beveridge, Ramsay E.; Blay, Jonathan; Boyd, Alaina R.; Chojnacka, Maja W.; Decken, Andreas; Deshpande, Ankur A.; Gardiner, Michael G.; Hambley, Trevor W.; Hughes, Michael J.; Jolly, Leslie; Lavangie, Jacquelyn A.; MacInnis, Timothy D.; McFarland, Sherri A.; New, Elizabeth J.; Gossage, Robert A.","Platinum-oxazoline complexes as anti-cancer agents: syntheses, characterisation and initial biological studies","MedChemComm","2011","2","4","274","","10.1039/c0md00211a","","x-ray","0.71073","MoKα","","0.0484","0.0376","","","0.1017","0.1109","","","","","","1.024","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112722","6.525","0.002","11.816","0.003","17.129","0.004","90","","99.99","0.04","90","","1300.6","0.6","193","2","193","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H14 Cl2 N2 O Pt -","- C11 H14 Cl2 N2 O Pt -","- C44 H56 Cl8 N8 O4 Pt4 -","4","1","","Yadav, Paras N.; Beveridge, Ramsay E.; Blay, Jonathan; Boyd, Alaina R.; Chojnacka, Maja W.; Decken, Andreas; Deshpande, Ankur A.; Gardiner, Michael G.; Hambley, Trevor W.; Hughes, Michael J.; Jolly, Leslie; Lavangie, Jacquelyn A.; MacInnis, Timothy D.; McFarland, Sherri A.; New, Elizabeth J.; Gossage, Robert A.","Platinum-oxazoline complexes as anti-cancer agents: syntheses, characterisation and initial biological studies","MedChemComm","2011","2","4","274","","10.1039/c0md00211a","","","0.71073","MoKα","","0.0572","0.0454","","","0.1245","0.1335","","","","","","1.081","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112723","10.002","0.002","10.64","0.003","12.1261","0.0018","78.2","0.03","67.7","0.02","87.07","0.03","1168.2","0.5","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H24 N2 O2 S -","- C29 H24 N2 O2 S -","- C58 H48 N4 O4 S2 -","2","1","","Medda, Federico; Joseph, Thomas L.; Pirrie, Lisa; Higgins, Maureen; Slawin, Alexandra M. Z.; Lain, Sonia; Verma, Chandra; Westwood, Nicholas J.","N1-Benzyl substituted cambinol analogues as isozyme selective inhibitors of the sirtuin family of protein deacetylases","MedChemComm","2011","2","7","611","","10.1039/c1md00023c","","","0.71073","MoKα","","0.0544","0.0425","","","0.0997","0.1082","","","","","","0.951","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112724","9.676","0.005","14.4","0.005","14.309","0.005","90","0.005","91.333","0.005","90","0.005","1993.2","1.4","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C22 H23 N3 O5 -","- C22 H23 N3 O5 -","- C88 H92 N12 O20 -","4","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.082","0.0492","","","0.1258","0.1421","","","","","","1.018","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112725","17.888","0.004","11.26","0.003","21.426","0.002","90","","108.65","0.04","90","","4089","1.8","293","2","293","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C24 H21 N3 O4 -","- C24 H21 N3 O4 -","- C192 H168 N24 O32 -","8","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.1943","0.077","","","0.1877","0.2173","","","","","","1.16","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112726","7.681","0.004","11.655","0.005","12.824","0.003","64.68","0.03","76.11","0.04","71.43","0.03","976.5","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H19 N3 O3 -","- C23 H19 N3 O3 -","- C46 H38 N6 O6 -","2","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.1242","0.1054","","","0.4769","0.4954","","","","","","1.265","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112727","9.917","0.005","14.232","0.007","14.838","0.007","90","","94.095","0.011","90","","2088.9","1.8","296","2","296","2","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- C18 H14 F6 N2 O4 S2 -","- C18 H14 F6 N2 O4 S2 -","- C72 H56 F24 N8 O16 S8 -","4","2","","Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit","A new route to indoles via in situ desilylation–Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents","MedChemComm","2011","2","10","1006","","10.1039/c1md00148e","","","0.71073","MoKα","","0.1284","0.0918","","","0.2359","0.272","","","","","","1.357","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112728","8.2712","0.0004","12.0103","0.0006","13.3107","0.0006","98.59","0.004","91.371","0.004","108.406","0.004","1237","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H24 N2 O5 S2 -","- C25 H24 N2 O5 S2 -","- C50 H48 N4 O10 S4 -","2","1","","Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit","A new route to indoles via in situ desilylation–Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents","MedChemComm","2011","2","10","1006","","10.1039/c1md00148e","","","0.71073","MoKα","","0.0531","0.0429","","","0.1053","0.113","","","","","","1.061","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112729","6.1944","0.0001","11.2496","0.0003","35.8673","0.0008","90","","90","","90","","2499.4","0.1","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C26 H34 O8 -","- C26 H34 O8 -","- C104 H136 O32 -","4","1","","Prevatt-Smith, Katherine M; Lovell, Kimberly M.; Simpson, Denise S.; Day, Victor W.; Douglas, Justin T.; Bosch, Peter; Dersch, Christina M.; Rothman, Richard B.; Kivell, Bronwyn; Prisinzano, Thomas E.","Potential Drug Abuse Therapeutics Derived from the Hallucinogenic Natural Product Salvinorin A.","MedChemComm","2011","2","12","1217","1222","10.1039/C1MD00192B","","","1.54178","CuKα","","0.052","0.0458","","","0.1222","0.126","","","","","","1.042","","","","has coordinates,has disorder","301857","2025-08-21","22:47:16",""
"7112730","10.1283","0.0003","8.5022","0.0003","11.0211","0.0004","90","","117.159","0.001","90","","844.42","0.05","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H20 N2 O5 -","- C18 H20 N2 O5 -","- C36 H40 N4 O10 -","2","1","","Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom","2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment","MedChemComm","2011","2","6","550","","10.1039/c1md00068c","","","0.71073","MoKα","","0.0515","0.0461","","","0.1109","0.1152","","","","","","0.914","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112731","25.4843","0.0004","25.4843","0.0004","4.9785","0.0001","90","","90","","120","","2800.11","0.08","120","2","120","2","","","","","","","","4","R 3 :H","R 3","146","","","","- C12 H18 N2 O4 -","- C12 H18 N2 O4 -","- C108 H162 N18 O36 -","9","1","","Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom","2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment","MedChemComm","2011","2","6","550","","10.1039/c1md00068c","","","0.71073","MoKα","","0.0383","0.0342","","","0.072","0.0747","","","","","","1.014","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112732","14.0273","0.0005","16.0539","0.0006","16.2753","0.0006","63.344","0.004","78.108","0.003","79.6","0.003","3188.9","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H15 N3 O4 -","- C19 H15 N3 O4 -","- C152 H120 N24 O32 -","8","4","","Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.","Novel thalidomide analogues with potent NFκB and TNF expression inhibition","MedChemComm","2011","2","11","1073","","10.1039/c1md00184a","","","0.71073","MoKα","","0.1206","0.0751","","","0.1398","0.1589","","","","","","1.084","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112733","8.0529","0.0006","16.038","0.0008","12.8344","0.0007","90","","101.335","0.006","90","","1625.26","0.17","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H15 N3 O4 -","- C19 H15 N3 O4 -","- C76 H60 N12 O16 -","4","1","","Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.","Novel thalidomide analogues with potent NFκB and TNF expression inhibition","MedChemComm","2011","2","11","1073","","10.1039/c1md00184a","","","0.71073","MoKα","","0.1012","0.0495","","","0.1067","0.1165","","","","","","0.927","","","","has coordinates,has disorder","301857","2025-08-21","22:47:16",""
"7112734","9.8793","0.0001","11.1873","0.0002","17.448","0.0004","90","","90","","90","","1928.4","0.06","293","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N2 O4 -","- C19 H26 N2 O4 -","- C76 H104 N8 O16 -","4","1","","Öhrngren, Per; Wu, Xiongyu; Persson, Magnus; Ekegren, Jenny K.; Wallberg, Hans; Vrang, Lotta; Rosenquist, Åsa; Samuelsson, Bertil; Unge, Torsten; Larhed, Mats","HIV-1 protease inhibitors with a tertiary alcohol containing transition-state mimic and various P2 and P1′ substituents","MedChemComm","2011","2","8","701","","10.1039/c1md00077b","","","0.71073","MoKα","","0.0639","0.0471","","","0.1314","0.1451","","","","","","1.04","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112735","7.9973","0.0004","10.8873","0.0006","11.5879","0.0006","95.196","0.003","98.091","0.003","90.511","0.003","994.56","0.09","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H26 Cl2 N2 O3 Pt S2 -","- C14 H26 Cl2 N2 O3 Pt S2 -","- C28 H52 Cl4 N4 O6 Pt2 S4 -","2","1","","Alemán, José; del Solar, Virginia; Alvarez-Valdés, Amparo; Ríos-Luci, Carla; Padrón, José M.; Navarro-Ranninger, Carmen","Novel N-sulfonamide trans-platinum complexes: synthesis, reactivity and in vitro evaluation","MedChemComm","2011","2","8","789","","10.1039/c1md00070e","","","0.71073","MoKα","","0.0138","0.0126","","","0.0307","0.0311","","","","","","1.092","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112736","9.4612","0.0005","13.0067","0.0006","14.8753","0.0008","90","","90","","90","","1830.54","0.16","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C10 H14 O3 -","- C10 H14 O3 -","- C80 H112 O24 -","8","1","","Gundluru, Mahesh Kumar; Pourpak, Alan; Cui, Xiaoli; Morris, Stephan W.; Webb, Thomas R.","Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold.","MedChemComm","2011","2","9","904","908","10.1039/C1MD00040C","","","1.54178","CuKα","","0.0284","0.0274","","","0.068","0.0687","","","","","","1.059","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7113086","9.064","0.003","14.5","0.003","12.384","0.003","90","","99.57","0.01","90","","1605","0.7","293","2","293","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","avs-0288","","","- C16 H10 Cl F3 N4 O2 -","- C16 H10 Cl F3 N4 O2 -","- C64 H40 Cl4 F12 N16 O8 -","4","1","","Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio","Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity","MedChemComm","2010","1","2","156","","10.1039/c0md00057d","","","0.71073","MoKα","","0.1771","0.0493","","","0.123","","","","","","","0.972","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113087","6.619","0.002","20.54","0.003","8.364","0.005","90","","103.72","0.03","90","","1104.7","0.8","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","md30","","","- C11 H11 N3 O2 -","- C11 H11 N3 O2 -","- C44 H44 N12 O8 -","4","1","","Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio","Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity","MedChemComm","2010","1","2","156","","10.1039/c0md00057d","","","0.71073","MoKα","","0.0885","0.0637","","","0.1816","0.1571","","","","","","1.058","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113088","5.589","0.002","10.096","0.002","10.981","0.002","70.085","0.009","86.169","0.009","74.027","0.009","559.8","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","md34","","","- C10 H11 N3 O3 S -","- C9.85 H9.75 N2.93 O2.91 S0.94 -","- C19.7 H19.5 N5.86 O5.82 S1.88 -","2","1","","Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio","Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity","MedChemComm","2010","1","2","156","","10.1039/c0md00057d","","","0.71073","MoKα","","0.1945","0.0542","","","0.13","0.1784","","","","","","0.944","","","","has coordinates","180244","2020-10-21","18:00:00",""
"7113089","5.8601","0.0009","31.829","0.004","40.783","0.004","90","","90","","90","","7606.9","1.7","200","","200","","","","","","","","synthesized","3","F 2 d d","F -2d 2","43","","1-[diphenyl-methylidenyl] -[3]ferrocenophane","","- C26 H22 Fe -","- C26 H22 Fe -","- C416 H352 Fe16 -","16","1","","Görmen, Meral; Pigeon, Pascal; Top, Siden; Vessières, Anne; Plamont, Marie-Aude; Hillard, Elizabeth A.; Jaouen, Gérard","Facile synthesis and strong antiproliferative activity of disubstituted diphenylmethylidenyl-[3]ferrocenophanes on breast and prostate cancer cell lines","MedChemComm","2010","1","2","149","","10.1039/c0md00026d","","","0.71073","MoKα","","0.0613","0.0374","","0.0736","0.0655","0.0736","","","","","","0.9642","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7113090","5.8841","0.0007","19.872","0.002","11.1212","0.0017","90","","95.141","0.01","90","","1295.2","0.3","200","","200","","","","","","","","","5","P 1 21 1","P 2yb","4","","1-[(4-N-acetamidophenyl)-(4-hydroxyphenyl) -methylidenyl]-[3]ferrocenophane","","- C30 H28 Fe N2 O2 -","- C30 H28 Fe N2 O2 -","- C60 H56 Fe2 N4 O4 -","2","1","","Görmen, Meral; Pigeon, Pascal; Top, Siden; Vessières, Anne; Plamont, Marie-Aude; Hillard, Elizabeth A.; Jaouen, Gérard","Facile synthesis and strong antiproliferative activity of disubstituted diphenylmethylidenyl-[3]ferrocenophanes on breast and prostate cancer cell lines","MedChemComm","2010","1","2","149","","10.1039/c0md00026d","","","0.71073","MoKα","","0.0606","0.0393","","0.1068","0.0696","0.0756","","","","","","0.9341","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7113091","8.384","0.002","16.984","0.003","12.48","0.003","90","","104.14","0.02","90","","1723.2","0.7","293","2","293","2","","","","","","","","7","P 1 21 1","P 2yb","4","BW202W92 R-enantiomer","","","- C12 H12 Cl3 F N4 O3 S -","- C12 H12 Cl3 F N4 O3 S -","- C48 H48 Cl12 F4 N16 O12 S4 -","4","2","","Palmer, Rex A.; Potter, Brian S.; Leach, Michael J.; Jenkins, Terence C.; Chowdhry, Babur Z.","An absolute structure template for a unique voltage-gated sodium channel binding site","MedChemComm","2010","1","1","45","","10.1039/c0md00043d","","","1.54178","CuKα","","0.0642","0.0488","","","0.1245","0.1316","","","","","","1.043","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113092","7.716","0.002","8.12","0.002","13.719","0.003","74.91","0.03","87.69","0.03","89.83","0.03","829.2","0.4","123","2","123","2","","","","","","","","7","P 1","P 1","1","BW203W92 S-enantiomer","","","- C12 H12 Cl3 F N4 O3 S -","- C12 H12 Cl3 F N4 O3 S -","- C24 H24 Cl6 F2 N8 O6 S2 -","2","2","","Palmer, Rex A.; Potter, Brian S.; Leach, Michael J.; Jenkins, Terence C.; Chowdhry, Babur Z.","An absolute structure template for a unique voltage-gated sodium channel binding site","MedChemComm","2010","1","1","45","","10.1039/c0md00043d","","","0.71073","MoKα","","0.1245","0.0611","","","0.1197","0.1461","","","","","","0.936","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113096","8.7795","0.0005","11.4369","0.0008","12.4788","0.0008","102.414","0.006","100.722","0.005","102.556","0.005","1158.28","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H19 F4 N O3 S -","- C26 H19 F4 N O3 S -","- C52 H38 F8 N2 O6 S2 -","2","1","","Thakur, Anuj; Manohar, Sunny; Vélez Gerena, Christian E.; Zayas, Beatriz; Kumar, Vineet; Malhotra, Sanjay V.; Rawat, Diwan S.","Novel 3,5-bis(arylidiene)-4-piperidone based monocarbonyl analogs of curcumin: anticancer activity evaluation and mode of action study","MedChemComm","2014","5","5","576","","10.1039/c3md00399j","","","0.71073","MoKα","","0.0999","0.0611","","","0.1028","0.1156","","","","","","1.044","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113097","16.2535","0.0011","7.7798","0.0004","22.0549","0.0014","90","","107.949","0.008","90","","2653.1","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H27 Cl2 N4 O4 Ru -","- C26 H27 Cl2 N4 O4 Ru -","- C104 H108 Cl8 N16 O16 Ru4 -","4","1","","Fan, Cundong; Wu, Qiong; Chen, Tianfeng; Zhang, Yibo; Zheng, Wenjie; Wang, Qi; Mei, Wenjie","Arene ruthenium(ii) complexes induce S-phase arrest in MG-63 cells through stabilization of c-Myc G-quadruplex DNA","MedChemComm","2014","5","5","597","","10.1039/c3md00367a","","","0.71073","MoKα","","0.0768","0.0592","","","0.1503","0.165","","","","","","1.098","","","","has coordinates","180244","2020-10-21","18:00:00",""
"7113299","9.0724","0.0002","11.4713","0.0003","13.9904","0.0003","90","","100.651","0.0013","90","","1430.93","0.06","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H23 N5 O -","- C13 H23 N5 O -","- C52 H92 N20 O4 -","4","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.032","0.0302","","","0.0748","0.0764","","","","","","1.033","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113300","6.5462","0.0002","9.257","0.0002","10.5529","0.0003","65.9412","0.001","81.5752","0.0011","89.9391","0.0011","576.41","0.03","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","","","- C11 H17 N5 O -","- C11 H17 N5 O -","- C22 H34 N10 O2 -","2","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0312","0.0303","","","0.0765","0.0774","","","","","","1.05","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113301","26.6036","0.0006","6.3028","0.0001","15.4666","0.0003","90","","109.781","0.0009","90","","2440.37","0.08","123","1","123","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H18 N5 O1.5 -","- C10 H18 N5 O1.5 -","- C80 H144 N40 O12 -","8","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0385","0.0348","","","0.0887","0.0911","","","","","","1.049","","","","has coordinates","212870","2020-10-21","18:00:00",""
"7113302","9.9162","0.0003","11.9389","0.0003","21.5252","0.0007","90","","90","","90","","2548.34","0.13","123","1","123","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H19 N5 O -","- C12 H19 N5 O -","- C96 H152 N40 O8 -","8","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0407","0.0359","","","0.0959","0.0994","","","","","","1.082","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7113303","7.3534","0.0003","25.5994","0.0008","9.1479","0.0003","90","","95.024","0.002","90","","1715.41","0.1","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H17 Cl N2 O2 -","- C19 H17 Cl N2 O2 -","- C76 H68 Cl4 N8 O8 -","4","2","","Humphrey, John M.; Yang, Eddie; Ende, Christopher W. am; Arnold, Eric P.; Head, Jenna L.; Jenkinson, Stephen; Lebel, Lorraine A.; Liras, Spiros; Pandit, Jayvardhan; Samas, Brian; Vajdos, Felix; Simons, Samuel P.; Evdokimov, Artem; Mansour, Mahmoud; Menniti, Frank S.","Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1","MedChemComm","2014","5","9","1290","","10.1039/C4MD00113C","","","1.54178","CuKα","","0.0617","0.0502","","","0.1445","0.1637","","","","","","1.122","","","","has coordinates","301857","2025-08-21","22:47:19",""
"7115261","6.0562","0.0005","8.3474","0.0007","14.3363","0.0012","80.2127","0.0011","88.9452","0.0011","84.4944","0.0011","710.91","0.1","193","2","193","2","","","","","","","","5","P 1","P 1","1","","","","- C11 H12 N4 O7 S -","- C11 H12 N4 O7 S -","- C22 H24 N8 O14 S2 -","2","2","","Li, Jing; Lowary, Todd L.","Sulfonium ions as inhibitors of the mycobacterial galactofuranosyltransferase GlfT2","MedChemComm","2014","5","8","1130","","10.1039/C4MD00067F","","","0.71073","MoKα","","0.0338","0.0322","","","0.0839","0.0853","","","","","","1.041","","","","has coordinates","301857","2025-08-21","22:47:22",""
"7119028","7.7617","0.0014","9.9794","0.0018","13.124","0.002","101.841","0.003","100.386","0.003","97.192","0.003","964.6","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H19 F6 N O4 -","- C19 H19 F6 N O4 -","- C38 H38 F12 N2 O8 -","2","1","","Li, Yu; Xia, Guiquan; Guo, Qi; Wu, Li; Chen, Shizhen; Yang, Zhigang; Wang, Wei; Zhang, Zhong-Yin; Zhou, Xin; Jiang, Zhong-Xing","Design, synthesis and evaluation of novel (19)F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.","MedChemComm","2016","7","8","1672","1680","10.1039/C6MD00277C","","","0.71073","MoKα","","0.0735","0.0426","","","0.0878","0.1036","","","","","","0.988","","","","has coordinates","301857","2025-08-21","22:47:32",""
"7120919","17.435","0.002","19.1274","0.0019","22.985","0.003","90","","110.64","0.013","90","","7173.2","1.6","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C36 H33 N8 Ni O10 -","- C36 H32.5 N8 Ni O10 -","- C288 H260 N64 Ni8 O80 -","8","2","","Yang, Jing-Mei; Zhu, Yan-Hong; Chen, Sheng; Lu, Xing; Wu, Yi-Ming; Ma, Feng-E; Li, Liang-Ping; Yang, Yang; Shi, Zhen-Hao; Huang, Kun-Yuan; Hong, Xue; Jiang, Ping; Peng, Yan","A β-carboline derivative-based nickel(ii) complex as a potential antitumor agent: synthesis, characterization, and cytotoxicity.","MedChemComm","2018","9","1","100","107","10.1039/c7md00428a","","x-ray","0.71073","MoKα","","0.1813","0.0733","","","0.1292","0.1877","","","","","","0.985","","","","has coordinates","230130","2020-10-21","18:00:00",""
"7121054","9.4142","0.0008","10.2389","0.0008","11.9095","0.001","87.064","0.007","67.901","0.008","71.422","0.007","1005.13","0.16","100.01","0.1","100.01","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C21 H18 Cl Cu N4 O S -","- C21 H18 Cl Cu N4 O S -","- C42 H36 Cl2 Cu2 N8 O2 S2 -","2","1","","Hu, Jiyong; Liao, Chunli; Mao, Ruina; Zhang, Junshuai; Zhao, Jin'an; Gu, Zhenzhen","DNA interactions and <i>in vitro</i> anticancer evaluations of pyridine-benzimidazole-based Cu complexes.","MedChemComm","2018","9","2","337","343","10.1039/c7md00462a","","","1.54184","CuKα","","0.0515","0.0376","","","0.0893","0.0964","","","","","","1.042","","","","has coordinates","230132","2020-10-21","18:00:00",""
"7121055","9.7938","0.0003","19.0133","0.0015","14.1848","0.0008","90","","103.517","0.004","90","","2568.2","0.3","100","0.1","100","0.1","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C38 H28 Br3 Cu2 N6 O -","- C38 H28 Br3 Cu2 N6 O -","- C76 H56 Br6 Cu4 N12 O2 -","2","0.5","","Hu, Jiyong; Liao, Chunli; Mao, Ruina; Zhang, Junshuai; Zhao, Jin'an; Gu, Zhenzhen","DNA interactions and <i>in vitro</i> anticancer evaluations of pyridine-benzimidazole-based Cu complexes.","MedChemComm","2018","9","2","337","343","10.1039/c7md00462a","","","1.54184","CuKα","","0.1282","0.0794","","","0.2185","0.2373","","","","","","0.981","","","","has coordinates","230132","2020-10-21","18:00:00",""
"7121167","6.0637","0.0007","6.3295","0.0008","17.0569","0.0017","82.559","0.009","81.097","0.009","72.642","0.01","614.89","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N6 O2 Si -","- C9 H14 N6 O2 Si -","- C18 H28 N12 O4 Si2 -","2","1","","Cousin, David; Hummersone, Marc G.; Bradshaw, Tracey D.; Zhang, Jihong; Moody, Christopher J.; Foreiter, Magdalena B.; Summers, Helen S.; Lewis, William; Wheelhouse, Richard T.; Stevens, Malcolm F. G.","Synthesis and growth-inhibitory activities of imidazo[5,1-<i>d</i>]-1,2,3,5-tetrazine-8-carboxamides related to the anti-tumour drug temozolomide, with appended silicon, benzyl and heteromethyl groups at the 3-position.","MedChemComm","2018","9","3","545","553","10.1039/c7md00554g","","x-ray","1.54184","CuKα","","0.0905","0.0825","","","0.2166","0.2225","","","","","","1.074","","","","has coordinates","301860","2025-08-22","09:23:51",""
"7121168","7.5168","0.001","9.0109","0.0015","11.412","0.0015","88.485","0.012","78.814","0.011","86.275","0.012","756.61","0.19","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H18 N6 O3 Si -","- C11 H18 N6 O3 Si -","- C22 H36 N12 O6 Si2 -","2","1","","Cousin, David; Hummersone, Marc G.; Bradshaw, Tracey D.; Zhang, Jihong; Moody, Christopher J.; Foreiter, Magdalena B.; Summers, Helen S.; Lewis, William; Wheelhouse, Richard T.; Stevens, Malcolm F. G.","Synthesis and growth-inhibitory activities of imidazo[5,1-<i>d</i>]-1,2,3,5-tetrazine-8-carboxamides related to the anti-tumour drug temozolomide, with appended silicon, benzyl and heteromethyl groups at the 3-position.","MedChemComm","2018","9","3","545","553","10.1039/c7md00554g","","x-ray","1.54184","CuKα","","0.0452","0.041","","","0.1096","0.1139","","","","","","1.041","","","","has coordinates","301860","2025-08-22","09:24:00",""
"7121233","11.5669","0.0004","22.0229","0.0006","24.962","0.0007","90","","98.749","0.003","90","","6284.7","0.3","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Ru5","","- C58.5 H60 Cl4 N6 O5.5 Ru2 S4 -","- C58.5 H60 Cl4 N6 O5.5 Ru2 S4 -","- C234 H240 Cl16 N24 O22 Ru8 S16 -","4","1","","Qin, Qi-Pin; Meng, Ting; Tan, Ming-Xiong; Liu, Yan-Cheng; Wang, Shu-Long; Zou, Bi-Qun; Liang, Hong","Synthesis, characterization and biological evaluation of six highly cytotoxic ruthenium(ii) complexes with 4'-substituted-2,2':6',2''-terpyridine.","MedChemComm","2018","9","3","525","533","10.1039/c7md00532f","","x-ray","0.71073","MoKα","","0.0897","0.0583","","","0.1559","0.176","","","","","","1.033","","","","has coordinates","230146","2020-10-21","18:00:00",""
"7121289","7.6192","0.0005","10.3601","0.0007","13.1271","0.0009","102.578","0.004","92.847","0.004","101.855","0.004","984.91","0.12","123","2","123","2","","","","","","","","7","P -1","-P 1","2","","3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)-5-(trimethylsilyl)isoxazole","","- C19 H20 F N O3 S Si -","- C19 H20 F N O3 S Si -","- C38 H40 F2 N2 O6 S2 Si2 -","2","1","","Roscales, Silvia; Bechmann, Nicole; Weiss, Daniel Holger; Köckerling, Martin; Pietzsch, Jens; Kniess, Torsten","Novel valdecoxib derivatives by ruthenium(ii)-promoted 1,3-dipolar cycloaddition of nitrile oxides with alkynes - synthesis and COX-2 inhibition activity.","MedChemComm","2018","9","3","534","544","10.1039/c7md00575j","","","0.71073","MoKα","","0.1649","0.0577","","","0.1078","0.1386","","","","","","0.947","","","","has coordinates","301860","2025-08-22","09:24:06",""
"7121290","9.705","0.006","9.854","0.006","11.726","0.008","65.43","0.03","68.51","0.03","76.92","0.02","945.3","1.1","123","2","123","2","","","","","","","","7","P -1","-P 1","2","","4-(3-(4-fluorophenyl)-5-(trimethylsilyl)isoxazol-4-yl)benzenesulfonamide","","- C18 H19 F N2 O3 S Si -","- C18 H19 F N2 O3 S Si -","- C36 H38 F2 N4 O6 S2 Si2 -","2","1","","Roscales, Silvia; Bechmann, Nicole; Weiss, Daniel Holger; Köckerling, Martin; Pietzsch, Jens; Kniess, Torsten","Novel valdecoxib derivatives by ruthenium(ii)-promoted 1,3-dipolar cycloaddition of nitrile oxides with alkynes - synthesis and COX-2 inhibition activity.","MedChemComm","2018","9","3","534","544","10.1039/c7md00575j","","","0.71073","MoKα","","0.0803","0.0487","","","0.111","0.1273","","","","","","1.05","","","","has coordinates","301860","2025-08-22","09:24:06",""
"7121489","26.3056","0.0013","9.4798","0.0004","16.1346","0.0006","90","","106.786","0.002","90","","3852.1","0.3","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N3 O6 Re S2 -","- C15 H14 N3 O6 Re S2 -","- C120 H112 N24 O48 Re8 S16 -","8","2","","Mašković, Jelena M; Hatzidimitriou, Antonios; Damjanović, Ana; Stanojković, Tatjana P; Trifunović, Srećko R; Geronikaki, Athina A.; Papagiannopoulou, Dionysia","Synthesis, characterization and biological evaluation of Pd(ii), Cu(ii), Re(i) and <sup>99m</sup>Tc(i) thiazole-based complexes.","MedChemComm","2018","9","5","831","842","10.1039/c8md00067k","","x-ray","0.71073","MoKα","","0.0741","0.0362","","0.0601","0.0538","0.0538","","","","","","1","","","","has coordinates","230131","2020-10-21","18:00:00",""
"7121490","19.911","0.011","8.771","0.004","8.088","0.004","90","","93.416","0.015","90","","1410","1.2","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 Cl2 Cu N4 S4 -","- C24 H28 Cl2 Cu N4 S4 -","- C48 H56 Cl4 Cu2 N8 S8 -","2","0.5","","Mašković, Jelena M; Hatzidimitriou, Antonios; Damjanović, Ana; Stanojković, Tatjana P; Trifunović, Srećko R; Geronikaki, Athina A.; Papagiannopoulou, Dionysia","Synthesis, characterization and biological evaluation of Pd(ii), Cu(ii), Re(i) and <sup>99m</sup>Tc(i) thiazole-based complexes.","MedChemComm","2018","9","5","831","842","10.1039/c8md00067k","","x-ray","0.71073","MoKα","","0.0712","0.047","","0.1036","0.1012","0.1012","","","","","","0.9997","","","","has coordinates","230131","2020-10-21","18:00:00",""
"7121580","6.8428","0.0004","12.319","0.0008","21.388","0.0012","90","","90","","90","","1802.93","0.19","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H29 N O2 -","- C22 H29 N O2 -","- C88 H116 N4 O8 -","4","1","","Savić, Marina P; Ajduković, Jovana J; Plavša, Jovana J; Bekić, Sofija S; Ćelić, Andjelka S; Klisurić, Olivera R; Jakimov, Dimitar S.; Petri, Edward T.; Djurendić, Evgenija A","Evaluation of A-ring fused pyridine d-modified androstane derivatives for antiproliferative and aldo-keto reductase 1C3 inhibitory activity.","MedChemComm","2018","9","6","969","981","10.1039/c8md00077h","","","1.54184","CuKα","","0.0519","0.0452","","","0.1193","0.1259","","","","","","1.025","","","","has coordinates","301860","2025-08-22","09:24:07",""
"7121581","11.4355","0.0016","7.2184","0.0007","14.3262","0.0012","90","","92.092","0.01","90","","1181.8","0.2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H36 N2 O2 -","- C28 H36 N2 O2 -","- C56 H72 N4 O4 -","2","1","","Savić, Marina P; Ajduković, Jovana J; Plavša, Jovana J; Bekić, Sofija S; Ćelić, Andjelka S; Klisurić, Olivera R; Jakimov, Dimitar S.; Petri, Edward T.; Djurendić, Evgenija A","Evaluation of A-ring fused pyridine d-modified androstane derivatives for antiproliferative and aldo-keto reductase 1C3 inhibitory activity.","MedChemComm","2018","9","6","969","981","10.1039/c8md00077h","","","1.54184","CuKα","","0.0562","0.0468","","","0.1277","0.1393","","","","","","1.074","","","","has coordinates","230134","2020-10-21","18:00:00",""
"7121582","7.8675","0.0002","12.2525","0.0004","23.0556","0.0008","90","","90","","90","","2222.48","0.12","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C28 H32 N2 -","- C28 H32 N2 -","- C112 H128 N8 -","4","1","","Savić, Marina P; Ajduković, Jovana J; Plavša, Jovana J; Bekić, Sofija S; Ćelić, Andjelka S; Klisurić, Olivera R; Jakimov, Dimitar S.; Petri, Edward T.; Djurendić, Evgenija A","Evaluation of A-ring fused pyridine d-modified androstane derivatives for antiproliferative and aldo-keto reductase 1C3 inhibitory activity.","MedChemComm","2018","9","6","969","981","10.1039/c8md00077h","","","1.54184","CuKα","","0.0584","0.0543","","","0.1516","0.1586","","","","","","1.045","","","","has coordinates","230134","2020-10-21","18:00:00",""
"7121616","17.423","0.0007","6.0728","0.0002","20.2071","0.0007","90","","103.62","0.004","90","","2077.92","0.13","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","5-(4-fluorophenyl)-3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5-methylimidazolidine-2,4-dione","","- C23 H27 Cl0 F N4 O3 -","- C23 H27 F N4 O3 -","- C92 H108 F4 N16 O12 -","4","1","","Kucwaj-Brysz, Katarzyna; Kurczab, Rafał; Żesławska, Ewa; Lubelska, Annamaria; Marć, Małgorzata Anna; Latacz, Gniewomir; Satała, Grzegorz; Nitek, Wojciech; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga","The role of aryl-topology in balancing between selective and dual 5-HT<sub>7</sub>R/5-HT<sub>1A</sub> actions of 3,5-substituted hydantoins.","MedChemComm","2018","9","6","1033","1044","10.1039/c8md00168e","","x-ray","0.71073","MoKα","","0.112","0.0738","","","0.1793","0.2028","","","","","","1.06","","","","has coordinates","230135","2020-10-21","18:00:00",""
"7121694","5.097","0.002","11.161","0.005","20.474","0.01","76.969","0.009","86.696","0.011","84.67","0.012","1129","0.9","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C43 H39 N6 O12 S2 -","- C43 H39 N6 O12 S2 -","- C43 H39 N6 O12 S2 -","1","0.5","","Chen, Cheng; Xiang, Yang; Liu, Ya; Hu, Xiangdong; Yang, Ke-Wu","Mercaptoacetate thioesters and their hydrolysate mercaptoacetic acids jointly inhibit metallo-β-lactamase L1.","MedChemComm","2018","9","7","1172","1177","10.1039/c8md00091c","","","0.71073","MoKα","","0.3012","0.2141","","","0.4191","0.4764","","","","","","1.187","","","","has coordinates","230137","2020-10-21","18:00:00",""
"7121719","9.949","0.002","15.604","0.003","11.098","0.002","90","","104.703","0.004","90","","1666.5","0.6","113","","113","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H17 N3 O2 -","- C20 H17 N3 O2 -","- C80 H68 N12 O8 -","4","1","","Sun, Wuji; Fang, Shubiao; Yan, Hong","Discovery of novel picolinamide-based derivatives as novel VEGFR-2 kinase inhibitors: synthesis, <i>in vitro</i> biological evaluation and molecular docking.","MedChemComm","2018","9","6","1054","1058","10.1039/c8md00057c","","","0.71073","MoKα","","0.0485","0.0389","","","0.0988","0.1047","","","","","","1.044","","","","has coordinates","301860","2025-08-22","09:24:07",""
"7121720","5.4568","0.0007","7.5939","0.0005","45.622","0.003","90","","90","","90","","1890.5","0.3","113","2","113","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H19 N3 O2 -","- C25 H19 N3 O2 -","- C100 H76 N12 O8 -","4","1","","Sun, Wuji; Fang, Shubiao; Yan, Hong","Discovery of novel picolinamide-based derivatives as novel VEGFR-2 kinase inhibitors: synthesis, <i>in vitro</i> biological evaluation and molecular docking.","MedChemComm","2018","9","6","1054","1058","10.1039/c8md00057c","","","0.71073","MoKα","","0.0303","0.0298","","","0.0739","0.0743","","","","","","1.079","","","","has coordinates","301860","2025-08-22","09:24:07",""
"7121827","9.814","0.002","9.916","0.002","25.156","0.005","90","","90.477","0.004","90","","2448","0.9","100","2","100","2","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C27 H29 N7 O2 -","- C27 H29 N7 O2 -","- C108 H116 N28 O8 -","4","1","","Karvande, Anirudha; Khan, Shahnawaz; Khan, Irfan; Singh, Deepti; Khedgikar, Vikram; Kushwaha, Priyanka; Ahmad, Naseer; Kothari, Priyanka; Dhasmana, Anupam; Kant, Ruchir; Trivedi, Ritu; Chauhan, Prem M. S.","Discovery of a tetrazolyl β-carboline with <i>in vitro</i> and <i>in vivo</i> osteoprotective activity under estrogen-deficient conditions.","MedChemComm","2018","9","7","1213","1225","10.1039/c8md00109j","","","0.71073","MoKα","","0.1147","0.0633","","","0.1445","0.1895","","","","","","1.078","","","","has coordinates","301860","2025-08-22","09:24:07",""
"7121917","37.512","0.005","7.28","0.005","12.978","0.005","90","","90","","90","","3544","3","120","2","120","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","4-chloro-N-(3-(piperidin-1-yl)propyl)quinoline-2-carboxamide","","- C18 H22 Cl N3 O -","- C18 H22 Cl N3 O -","- C144 H176 Cl8 N24 O8 -","8","2","","Castriconi, Federica; Paolino, Marco; Grisci, Giorgio; Francini, Cinzia Maria; Reale, Annalisa; Giuliani, Germano; Anzini, Maurizio; Giorgi, Gianluca; Mennuni, Laura; Sabatini, Chiara; Lanza, Marco; Caselli, Gianfranco; Cappelli, Andrea","Development of subnanomolar-affinity serotonin 5-HT<sub>4</sub> receptor ligands based on quinoline structures.","MedChemComm","2018","9","9","1466","1471","10.1039/c8md00233a","","","0.71073","MoKα","","0.263","0.0385","","","0.0396","0.056","","","","","","0.586","","","","has coordinates","301860","2025-08-22","09:24:08",""
"7121918","11.3833","0.0006","11.7128","0.0006","15.0977","0.0008","90","","103.83","0.006","90","","1954.62","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-((1-butylpiperidin-4-yl)methyl)-8-hydroxyquinoline-2-carboxamide hydrate","","- C20 H29 N3 O3 -","- C20 H29 N3 O3 -","- C80 H116 N12 O12 -","4","1","","Castriconi, Federica; Paolino, Marco; Grisci, Giorgio; Francini, Cinzia Maria; Reale, Annalisa; Giuliani, Germano; Anzini, Maurizio; Giorgi, Gianluca; Mennuni, Laura; Sabatini, Chiara; Lanza, Marco; Caselli, Gianfranco; Cappelli, Andrea","Development of subnanomolar-affinity serotonin 5-HT<sub>4</sub> receptor ligands based on quinoline structures.","MedChemComm","2018","9","9","1466","1471","10.1039/c8md00233a","","","0.71073","MoKα","","0.1215","0.0448","","","0.0853","0.0969","","","","","","0.766","","","","has coordinates,has disorder","301860","2025-08-22","09:24:08",""
"7122121","11.425","0.0002","15.9927","0.0003","11.939","0.0002","90","","105.051","0.001","90","","2106.62","0.07","296","2","296.15","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C20 H18 Cl2 N3 O2 Pt S -","- C20 H18 Cl2 N3 O2 Pt S -","- C80 H72 Cl8 N12 O8 Pt4 S4 -","4","1","","Qin, Qi-Pin; Zou, Bi-Qun; Hu, Fei-Long; Huang, Guo-Bao; Wang, Shu-Long; Gu, Yun-Qiong; Tan, Ming-Xiong","Platinum(ii) complexes with rutaecarpine and tryptanthrin derivatives induce apoptosis by inhibiting telomerase activity and disrupting mitochondrial function.","MedChemComm","2018","9","10","1639","1648","10.1039/c8md00247a","","","0.71073","MoKα","","0.1098","0.1004","","","0.2294","0.2354","","","","","","1.08","","","","has coordinates","230129","2020-10-21","18:00:00",""
"7122122","8.5196","0.0001","9.9538","0.0002","10.8961","0.0002","95.033","0.001","90.166","0.001","98.338","0.001","910.61","0.03","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C17 H14 Cl2 N2 O3 Pt S -","- C17 H14 Cl2 N2 O3 Pt S -","- C34 H28 Cl4 N4 O6 Pt2 S2 -","2","1","","Qin, Qi-Pin; Zou, Bi-Qun; Hu, Fei-Long; Huang, Guo-Bao; Wang, Shu-Long; Gu, Yun-Qiong; Tan, Ming-Xiong","Platinum(ii) complexes with rutaecarpine and tryptanthrin derivatives induce apoptosis by inhibiting telomerase activity and disrupting mitochondrial function.","MedChemComm","2018","9","10","1639","1648","10.1039/c8md00247a","","","0.71073","MoKα","","0.0544","0.0503","","","0.1256","0.1279","","","","","","1.099","","","","has coordinates","230129","2020-10-21","18:00:00",""
"7122123","8.594","0.0001","11.5135","0.0002","21.0202","0.0003","90","","108.188","0.001","90","","1975.97","0.05","293","2","293","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C17 H13 Cl2 I N2 O3 Pt S -","- C17 H13 Cl2 I N2 O3 Pt S -","- C68 H52 Cl8 I4 N8 O12 Pt4 S4 -","4","1","","Qin, Qi-Pin; Zou, Bi-Qun; Hu, Fei-Long; Huang, Guo-Bao; Wang, Shu-Long; Gu, Yun-Qiong; Tan, Ming-Xiong","Platinum(ii) complexes with rutaecarpine and tryptanthrin derivatives induce apoptosis by inhibiting telomerase activity and disrupting mitochondrial function.","MedChemComm","2018","9","10","1639","1648","10.1039/c8md00247a","","","0.71073","MoKα","","0.0704","0.0512","","","0.1536","0.1658","","","","","","1.044","","","","has coordinates","230129","2020-10-21","18:00:00",""
"7122124","23.8724","0.0005","7.916","0.0002","23.4616","0.0005","90","","106.984","0.001","90","","4240.26","0.17","296","2","296.15","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C18 H17 Br Cl2 N2 O4 Pt S -","- C18 H17 Br Cl2 N2 O4 Pt S -","- C144 H136 Br8 Cl16 N16 O32 Pt8 S8 -","8","1","","Qin, Qi-Pin; Zou, Bi-Qun; Hu, Fei-Long; Huang, Guo-Bao; Wang, Shu-Long; Gu, Yun-Qiong; Tan, Ming-Xiong","Platinum(ii) complexes with rutaecarpine and tryptanthrin derivatives induce apoptosis by inhibiting telomerase activity and disrupting mitochondrial function.","MedChemComm","2018","9","10","1639","1648","10.1039/c8md00247a","","","0.71073","MoKα","","0.0484","0.0337","","","0.0785","0.0838","","","","","","1.07","","","","has coordinates","230129","2020-10-21","18:00:00",""
"7122205","10.474","0.003","11.271","0.003","17.518","0.005","90","","96.136","0.009","90","","2056.2","1","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 Cl F N2 O3 -","- C24 H19 Cl F2 N2 O2 -","- C96 H76 Cl4 F8 N8 O8 -","4","1","","Umar, Tarana; Shalini, Shruti; Raza, Md Kausar; Gusain, Siddharth; Kumar, Jitendra; Ahmed, Waqar; Tiwari, Manisha; Hoda, Nasimul","New amyloid beta-disaggregating agents: synthesis, pharmacological evaluation, crystal structure and molecular docking of <i>N</i>-(4-((7-chloroquinolin-4-yl)oxy)-3-ethoxybenzyl)amines.","MedChemComm","2018","9","11","1891","1904","10.1039/c8md00312b","","","0.71073","MoKα","","0.0941","0.052","","","0.1054","0.1246","","","","","","1.029","","","","has coordinates","230141","2020-10-21","18:00:00",""
"7122206","5.35","0.004","14.08","0.011","14.717","0.011","101","0.03","90.44","0.03","97.24","0.03","1079","1.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 Cl N2 O2 -","- C25 H23 Cl N2 O2 -","- C50 H46 Cl2 N4 O4 -","2","1","","Umar, Tarana; Shalini, Shruti; Raza, Md Kausar; Gusain, Siddharth; Kumar, Jitendra; Ahmed, Waqar; Tiwari, Manisha; Hoda, Nasimul","New amyloid beta-disaggregating agents: synthesis, pharmacological evaluation, crystal structure and molecular docking of <i>N</i>-(4-((7-chloroquinolin-4-yl)oxy)-3-ethoxybenzyl)amines.","MedChemComm","2018","9","11","1891","1904","10.1039/c8md00312b","","","0.71073","MoKα","","0.3659","0.1973","","","0.3719","0.4426","","","","","","1.172","","","","has coordinates","301860","2025-08-22","09:24:08",""
"7122245","56.225","0.004","4.6615","0.0003","14.0454","0.0009","90","","101.729","0.004","90","","3604.3","0.4","150","2","150","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C21 H22 O6 -","- C21 H22 O6 -","- C168 H176 O48 -","8","1","","Maguire, Casey J.; Chen, Zhi; Mocharla, Vani P.; Sriram, Madhavi; Strecker, Tracy E.; Hamel, Ernest; Zhou, Heling; Lopez, Ramona; Wang, Yifan; Mason, Ralph P.; Chaplin, David J.; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis of dihydronaphthalene analogues inspired by combretastatin A-4 and their biological evaluation as anticancer agents.","MedChemComm","2018","9","10","1649","1662","10.1039/c8md00322j","","","0.71073","MoKα","","0.0924","0.0468","","","0.0937","0.1113","","","","","","1.015","","","","has coordinates","301860","2025-08-22","09:24:08",""
"7122246","12.1996","0.0005","6.7253","0.0002","20.3499","0.0009","90","","94.1342","0.0015","90","","1665.28","0.11","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H22 O5 -","- C20 H22 O5 -","- C80 H88 O20 -","4","1","","Maguire, Casey J.; Chen, Zhi; Mocharla, Vani P.; Sriram, Madhavi; Strecker, Tracy E.; Hamel, Ernest; Zhou, Heling; Lopez, Ramona; Wang, Yifan; Mason, Ralph P.; Chaplin, David J.; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis of dihydronaphthalene analogues inspired by combretastatin A-4 and their biological evaluation as anticancer agents.","MedChemComm","2018","9","10","1649","1662","10.1039/c8md00322j","","","0.71073","MoKα","","0.0587","0.046","","","0.131","0.1366","","","","","","1.671","","","","has coordinates","301860","2025-08-22","09:24:08",""
"7122375","13.2482","0.0009","8.2243","0.0004","10.2827","0.0007","90","","111.265","0.003","90","","1044.09","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H11 N3 S -","- C9 H11 N3 S -","- C36 H44 N12 S4 -","4","1","","Mathew, Bijo; Baek, Seung Cheol; Grace Thomas Parambi, Della; Pil Lee, Jae; Joy, Monu; Annie Rilda, P. R.; Randev, Rugma V.; Nithyamol, P.; Vijayan, Vijitha; Inasu, Sini T.; Mathew, Githa Elizabeth; Lohidakshan, Krishnakumar K.; Kumar Krishnan, Girish; Kim, Hoon","Selected aryl thiosemicarbazones as a new class of multi-targeted monoamine oxidase inhibitors.","MedChemComm","2018","9","11","1871","1881","10.1039/c8md00399h","","","0.71073","MoKα","","0.1115","0.0558","","","0.1069","0.127","","","","","","1.031","","","","has coordinates","301860","2025-08-22","09:24:08",""
"7122487","7.3307","0.0004","20.5418","0.0009","8.597","0.0004","90","","90","","90","","1294.59","0.11","130","2","130","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","R-(-)-2-(2,6-dimethylphenoxy)-N-(1-hydroxypropan-2-yl)acetamide","","- C13 H19 N O3 -","- C13 H19 N O3 -","- C52 H76 N4 O12 -","4","1","","Pańczyk, Katarzyna; Żelaszczyk, Dorota; Koczurkiewicz, Paulina; Słoczyńska, Karolina; Pękala, Elżbieta; Żesławska, Ewa; Nitek, Wojciech; Żmudzki, Paweł; Marona, Henryk; Waszkielewicz, Anna","Synthesis and anticonvulsant activity of phenoxyacetyl derivatives of amines, including aminoalkanols and amino acids.","MedChemComm","2018","9","11","1933","1948","10.1039/c8md00430g","","x-ray","1.54184","CuKα","","0.0968","0.0952","","","0.237","0.2388","","","","","","1.073","","","","has coordinates","230139","2020-10-21","18:00:00",""
"7122488","21.431","0.0013","8.483","0.0018","7.516","0.003","90","","90","","90","","1366.4","0.6","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","R,S-2-(2,6-dimethylphenoxy)-N-(2-hydroxybutyl)acetamide","","- C14 H20 N O3 -","- C14 H21 N O3 -","- C56 H84 N4 O12 -","4","1","","Pańczyk, Katarzyna; Żelaszczyk, Dorota; Koczurkiewicz, Paulina; Słoczyńska, Karolina; Pękala, Elżbieta; Żesławska, Ewa; Nitek, Wojciech; Żmudzki, Paweł; Marona, Henryk; Waszkielewicz, Anna","Synthesis and anticonvulsant activity of phenoxyacetyl derivatives of amines, including aminoalkanols and amino acids.","MedChemComm","2018","9","11","1933","1948","10.1039/c8md00430g","","","0.71073","MoKα","","0.1133","0.0851","","","0.1979","0.215","","","","3.032","3.032","1.092","","","","has coordinates,has disorder","230139","2020-10-21","18:00:00",""
"7122489","7.3182","0.0008","20.524","0.002","8.5965","0.0012","90","","90","","90","","1291.2","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","S-(+)-2-(2,6-dimethylphenoxy)-N-(1-hydroxypropan-2-yl)acetamide","","- C13 H19 N O3 -","- C13 H19 N O3 -","- C52 H76 N4 O12 -","4","1","","Pańczyk, Katarzyna; Żelaszczyk, Dorota; Koczurkiewicz, Paulina; Słoczyńska, Karolina; Pękala, Elżbieta; Żesławska, Ewa; Nitek, Wojciech; Żmudzki, Paweł; Marona, Henryk; Waszkielewicz, Anna","Synthesis and anticonvulsant activity of phenoxyacetyl derivatives of amines, including aminoalkanols and amino acids.","MedChemComm","2018","9","11","1933","1948","10.1039/c8md00430g","","","1.5418","CuKα","","0.0998","0.0913","","","0.2315","0.2408","","","","","","1.076","","","","has coordinates","230139","2020-10-21","18:00:00",""
"7122519","8.2861","0.001","9.8316","0.001","18.092","0.002","90","","90","","90","","1473.9","0.3","294","2","294","2","","","","","","","synthetic","3","P 21 21 21","P 2ac 2ab","19","3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone","3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone","","- C15 H18 O5 -","- C15 H18 O5 -","- C60 H72 O20 -","4","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.1383","0.1193","","","0.237","0.268","","","","","","1.09","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122520","8.1993","0.0002","9.5498","0.0002","18.6176","0.0004","90","","90","","90","","1457.79","0.06","294","2","294","2","","","","","","","synthetic","3","P 21 21 21","P 2ac 2ab","19","3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone","3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone","","- C15 H18 O5 -","- C15 H18 O5 -","- C60 H72 O20 -","4","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.1089","0.0973","","","0.1872","0.2007","","","","","","1.17","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122521","4.674","0.0002","12.9175","0.0007","21.3349","0.0007","90","","90","","90","","1288.12","0.1","295","2","295","2","","","","","","","synthetic","3","P 21 21 21","P 2ac 2ab","19","3,6-Anhydro-2-deoxy-5-O-methyl-7-C-phenyl-D-ido-hept-7-ulosono-1,4-lactone","3,6-Anhydro-2-deoxy-5-O-methyl-7-C-phenyl-D-ido-hept-7-ulosono-1,4-lactone","","- C14 H14 O5 -","- C14 H14 O5 -","- C56 H56 O20 -","4","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.0632","0.0429","","","0.0953","0.1058","","","","","","1.032","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122522","8.8306","0.0003","10.0761","0.0003","17.1204","0.0006","90","","90","","90","","1523.34","0.09","294","2","294","2","","","","","","","synthetic","3","P 21 21 21","P 2ac 2ab","19","1,2-O-isopropylidene-3-O-methyl-5-C-phenil-β-L-ido-pentofuranose","1,2-O-isopropylidene-3-O-methyl-5-C-phenil-β-L-ido-pentofuranose","","- C15 H20 O5 -","- C15 H20 O5 -","- C60 H80 O20 -","4","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.0425","0.0362","","","0.0849","0.0888","","","","","","1.047","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122523","7.6832","0.0002","7.5202","0.0003","11.6492","0.0004","90","","91.533","0.003","90","","672.84","0.04","294","2","294","2","","","","","","","synthetic","3","P 1 21 1","P 2yb","4","3,6-Anhydro-2-deoxy-7-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone","3,6-Anhydro-2-deoxy-7-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone","","- C14 H16 O5 -","- C14 H16 O5 -","- C28 H32 O10 -","2","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.0411","0.0387","","","0.0961","0.098","","","","","","1.063","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122524","11.0585","0.0004","11.4256","0.0003","11.8876","0.0004","90","","90","","90","","1502","0.08","294","2","294","2","","","","","","","synthetic","3","P 21 21 21","P 2ac 2ab","19","1,2-O-isopropylidene-3-O-methyl-5-C-phenil-α-D-gluco-pentofuranose","1,2-O-isopropylidene-3-O-methyl-5-C-phenil-α-D-gluco-pentofuranose","","- C15 H20 O5 -","- C15 H20 O5 -","- C60 H80 O20 -","4","1","","Francuz, Jovana; Popsavin, Mirjana; Djokić, Sanja; Kojić, Vesna; Srdić-Rajić, Tatjana; Rodić, Marko V; Jakimov, Dimitar; Popsavin, Velimir","Novel <i>O</i>-methyl goniofufurone and 7-<i>epi</i>-goniofufurone derivatives: synthesis, <i>in vitro</i> cytotoxicity and SAR analysis.","MedChemComm","2018","9","12","2017","2027","10.1039/c8md00431e","","x-ray","0.71073","MoKα","","0.0419","0.0389","","","0.096","0.0977","","","","","","1.087","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122525","10.819","0.002","14.713","0.003","30.167","0.006","90","","96.24","0.03","90","","4773.5","1.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C48 H70 N6 O10 -","- C48 H70 N6 O10 -","- C192 H280 N24 O40 -","4","2","","Kovaleva, Kseniya S.; Zubkov, Fedor I.; Bormotov, Nikolay I.; Novikov, Roman A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Gatilov, Yuriy V.; Zarubaev, Vladimir V.; Yarovaya, Olga I.; Shishkina, Larisa N.; Salakhutdinov, Nariman F.","Synthesis of d-(+)-camphor-based <i>N</i>-acylhydrazones and their antiviral activity.","MedChemComm","2018","9","12","2072","2082","10.1039/c8md00442k","","","0.80246","synchrotron","","0.0674","0.061","","","0.1517","0.1566","","","","","","1.042","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122526","10.6401","0.0009","13.1077","0.0013","11.089","0.0011","90","","111.31","0.004","90","","1440.8","0.2","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","","N'-[(1R,2E,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylidene]-2-furohydrazide (-)","","- C15 H20 N2 O2 -","- C15 H20 N2 O2 -","- C60 H80 N8 O8 -","4","2","","Kovaleva, Kseniya S.; Zubkov, Fedor I.; Bormotov, Nikolay I.; Novikov, Roman A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Gatilov, Yuriy V.; Zarubaev, Vladimir V.; Yarovaya, Olga I.; Shishkina, Larisa N.; Salakhutdinov, Nariman F.","Synthesis of d-(+)-camphor-based <i>N</i>-acylhydrazones and their antiviral activity.","MedChemComm","2018","9","12","2072","2082","10.1039/c8md00442k","","","0.71073","MoKα","","0.0922","0.0469","","","0.1024","0.1221","","","","","","1.008","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122527","10.949","0.002","15.752","0.003","31.273","0.006","90","","98.92","0.03","90","","5328.4","1.8","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C58 H74 N6 O8 -","- C58 H74 N6 O8 -","- C232 H296 N24 O32 -","4","2","","Kovaleva, Kseniya S.; Zubkov, Fedor I.; Bormotov, Nikolay I.; Novikov, Roman A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Gatilov, Yuriy V.; Zarubaev, Vladimir V.; Yarovaya, Olga I.; Shishkina, Larisa N.; Salakhutdinov, Nariman F.","Synthesis of d-(+)-camphor-based <i>N</i>-acylhydrazones and their antiviral activity.","MedChemComm","2018","9","12","2072","2082","10.1039/c8md00442k","","","0.80246","synchrotron","","0.0975","0.0751","","","0.1601","0.1779","","","","","","1.012","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122579","6.9872","0.0005","15.5151","0.001","19.425","0.0013","90","","98.467","0.002","90","","2082.9","0.2","136","2","136","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C H N O -","- C2.19048 H3.19048 N0.190476 O0.190476 -","- C92 H134 N8 O8 -","42","21","","Zhao, Fengyi; Lu, Wen; Su, Fan; Xu, Li; Jiang, Dong; Sun, Xu; Shi, Jiuzhou; Zhou, Mengyi; Lin, Feng; Cao, Fuliang","Synthesis and potential antineoplastic activity of dehydroabietylamine imidazole derivatives.","MedChemComm","2018","9","12","2091","2099","10.1039/c8md00487k","","","0.71073","MoKα","","0.0671","0.0484","","","0.1098","0.1195","","","","","","1.027","","","","has coordinates","230144","2020-10-21","18:00:00",""
"7122580","10.3659","0.0009","7.0531","0.0006","16.9815","0.0015","90","","92.543","0.002","90","","1240.32","0.19","294","2","294","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H37 N3 O5 -","- C25 H37 N3 O5 -","- C50 H74 N6 O10 -","2","1","","Zhao, Fengyi; Lu, Wen; Su, Fan; Xu, Li; Jiang, Dong; Sun, Xu; Shi, Jiuzhou; Zhou, Mengyi; Lin, Feng; Cao, Fuliang","Synthesis and potential antineoplastic activity of dehydroabietylamine imidazole derivatives.","MedChemComm","2018","9","12","2091","2099","10.1039/c8md00487k","","","0.71073","MoKα","","0.0542","0.0443","","","0.1109","0.1165","","","","","","1.048","","","","has coordinates","301860","2025-08-22","09:24:09",""
"7122891","7.7342","0.0005","11.9996","0.0008","14.6465","0.001","97.469","0.002","92.265","0.002","91.035","0.002","1346.35","0.16","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H25 F N4 O5 -","- C32 H25 F N4 O5 -","- C64 H50 F2 N8 O10 -","2","1","","Shyamsivappan, Selvaraj; Vivek, Raju; Saravanan, Arjunan; Arasakumar, Thangaraj; Subashini, Gopalan; Suresh, Thangaraj; Shankar, Ramasamy; Mohan, Palathurai Subramaniam","Synthesis and X-ray study of dispiro 8-nitroquinolone analogues and their cytotoxic properties against human cervical cancer HeLa cells.","MedChemComm","2019","10","3","439","449","10.1039/c8md00482j","","","0.71073","MoKα","","0.0602","0.0483","","","0.1267","0.135","","","","","","1.045","","","","has coordinates","301860","2025-08-22","09:26:33",""
"7123016","13.6252","0.0016","10.5144","0.0012","12.6246","0.0013","90","","96.075","0.002","90","","1798.5","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 F N4 O2 -","- C18 H23 F N4 O2 -","- C72 H92 F4 N16 O8 -","4","1","","Attram, Henrietta D.; Wittlin, Sergio; Chibale, Kelly","Incorporation of an intramolecular hydrogen bonding motif in the side chain of antimalarial benzimidazoles.","MedChemComm","2019","10","3","450","455","10.1039/c8md00608c","","","0.71073","MoKα","","0.0673","0.0432","","","0.1001","0.1137","","","","","","1.017","","","","has coordinates","301860","2025-08-22","09:26:33",""
"7123070","9.8155","0.0005","11.1719","0.0005","11.1821","0.0005","91.5571","0.0016","95.2218","0.0016","101.216","0.0017","1196.53","0.1","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H35 N3 O5 -","- C24 H35 N3 O5 -","- C48 H70 N6 O10 -","2","1","","Picott, Katherine J.; Deichert, Julie A.; deKemp, Ella M; Schatte, Gabriele; Sauriol, Françoise; Ross, Avena C.","Isolation and characterization of tambjamine MYP1, a macrocyclic tambjamine analogue from marine bacterium <i>Pseudoalteromonas citrea</i>.","MedChemComm","2019","10","3","478","483","10.1039/c9md00061e","","","0.71073","MoKα","","0.0954","0.0641","","","0.1568","0.1795","","","","","","1.018","","","","has coordinates","301860","2025-08-22","09:26:33",""
"7123148","7.87143","0.00014","10.70505","0.00019","17.4437","0.0003","90","","104.401","0.001","90","","1423.69","0.04","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H15 B F4 N2 -","- C14 H15 B F4 N2 -","- C56 H60 B4 F16 N8 -","4","1","","Taniguchi, Atsuhiko; Sawazaki, Taka; Shimizu, Yusuke; Sohma, Youhei; Kanai, Motomu","Photophysical properties and application in live cell imaging of B,B-fluoro-perfluoroalkyl BODIPYs.","MedChemComm","2019","10","7","1121","1125","10.1039/c9md00011a","","","1.54187","CuKα","","0.054","0.0498","","","0.1218","0.1253","","","","","","0.992","","","","has coordinates","224646","2020-10-21","18:00:00",""
"7123178","10.0539","0.0009","10.6527","0.001","14.9435","0.0014","90","","90","","90","","1600.5","0.3","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","NDS-301","1-(3-fluorobenzyl)-2-isopropyl-1H-benzo[d]imidazole-5-carboxylic acid","","- C18 H17 F N2 O2 -","- C18 H17 F N2 O2 -","- C72 H68 F4 N8 O8 -","4","1","","Sitwala, Nikum D.; Vyas, Vivek K.; Gedia, Piyush; Patel, Kinjal; Bouzeyen, Rania; Kidwai, Saqib; Singh, Ramandeep; Ghate, Manjunath D.","3D QSAR-based design and liquid phase combinatorial synthesis of 1,2-disubstituted benzimidazole-5-carboxylic acid and 3-substituted-5<i>H</i>-benzimidazo[1,2-<i>d</i>][1,4]benzodiazepin-6(7<i>H</i>)-one derivatives as anti-mycobacterial agents.","MedChemComm","2019","10","5","817","827","10.1039/c9md00006b","","","0.71075","MoKα","","","0.0453","","","","0.1269","","","","","","1.06","","","","has coordinates","301860","2025-08-22","09:26:34",""
"7123230","28.073","0.005","21.531","0.004","28.536","0.005","90","","104.17","0.03","90","","16723","6","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","mtm-saphe-Mg2+","","- C250.29 H340.86 Mg2 N4 O141.24 -","- C250.28 H340.822 Mg2 N4 O141.24 -","- C500.56 H681.644 Mg4 N8 O282.48 -","2","1","","Hou, Caixia; Rohr, Jürgen; Parkin, Sean; Tsodikov, Oleg V.","How mithramycin stereochemistry dictates its structure and DNA binding function.","MedChemComm","2019","10","5","735","741","10.1039/c9md00100j","","","0.97872","synchrotron","","0.1026","0.0795","","","0.2076","0.2318","","","","","","1.108","","","","has coordinates","224645","2020-10-21","18:00:00",""
"7123231","18.7382","0.0005","28.3032","0.0008","31.3664","0.0007","90","","90","","90","","16635.2","0.7","90","0.2","90","0.2","","","","","","","","5","I 2 2 2","I 2 2","23","","mtm-B-Zn2+","","- C416 H544 B8 O257 Zn4 -","- C416 H544 B8 O257 Zn4 -","- C416 H544 B8 O257 Zn4 -","1","0.125","","Hou, Caixia; Rohr, Jürgen; Parkin, Sean; Tsodikov, Oleg V.","How mithramycin stereochemistry dictates its structure and DNA binding function.","MedChemComm","2019","10","5","735","741","10.1039/c9md00100j","","","1.54178","CuKα","","0.0693","0.0508","","","0.1413","0.159","","","","","","1.052","","","","has coordinates,has disorder","224645","2020-10-21","18:00:00",""
"7123460","9.16689","0.00015","20.2059","0.0004","21.1011","0.0004","90","","90","","90","","3908.46","0.12","100","0.6","100","0.6","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C16 H31 Cl2 Ir N2 O -","- C16 H31 Cl2 Ir N2 O -","- C128 H248 Cl16 Ir8 N16 O8 -","8","2","","DuChane, Christine M.; Karpin, George W.; Ehrich, Marion; Falkinham, 3rd, Joseph O; Merola, Joseph S.","Iridium piano stool complexes with activity against <i>S. aureus</i> and MRSA: it is past time to truly think outside of the box.","MedChemComm","2019","10","8","1391","1398","10.1039/c9md00140a","","x-ray","0.71073","MoKα","","0.0356","0.0311","","","0.0626","0.0646","","","","","","1.087","","","","has coordinates","224641","2020-10-21","18:00:00",""
"7123461","25.3023","0.0002","14.75173","0.00012","20.32938","0.00018","90","","93.863","0.0008","90","","7570.76","0.11","99.9","","99.9","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32.5 H59 Cl5 Ir2 N4 -","- C32.5 H59 Cl5 Ir2 N4 -","- C260 H472 Cl40 Ir16 N32 -","8","2","","DuChane, Christine M.; Karpin, George W.; Ehrich, Marion; Falkinham, 3rd, Joseph O; Merola, Joseph S.","Iridium piano stool complexes with activity against <i>S. aureus</i> and MRSA: it is past time to truly think outside of the box.","MedChemComm","2019","10","8","1391","1398","10.1039/c9md00140a","","","0.71073","MoKα","","0.0581","0.0338","","","0.0586","0.0669","","","","","","1.082","","","","has coordinates","224641","2020-10-21","18:00:00",""
"7123556","8.9148","0.0005","9.6905","0.0008","18.8528","0.0013","90","","90","","90","","1628.7","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H25 B O4 -","- C14 H25 B O4 -","- C56 H100 B4 O16 -","4","1","","Bardell-Cox, Oliver A; White, Andrew J. P.; Aragón, Luis; Fuchter, Matthew J.","Synthetic studies on the reverse antibiotic natural products, the nybomycins.","MedChemComm","2019","10","8","1438","1444","10.1039/c9md00207c","","","0.71073","MoKα","","0.0646","0.0496","","","0.1048","0.1161","","","","","","1.063","","","","has coordinates,has disorder","301860","2025-08-22","09:26:35",""
"7123599","13.8321","0.0007","8.4887","0.0003","30.2097","0.0013","90","","90","","90","","3547.1","0.3","150","2","150","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C21 H22 O5 -","- C21 H22 O5 -","- C168 H176 O40 -","8","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0572","0.04","","","0.0906","0.099","","","","","","1.031","","","","has coordinates","301860","2025-08-22","09:26:35",""
"7123600","13.7677","0.0008","10.5053","0.0009","25.8983","0.0016","90","","90","","90","","3745.8","0.5","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H23 Br O4 -","- C21 H23 Br O4 -","- C168 H184 Br8 O32 -","8","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0498","0.0366","","","0.0796","0.0843","","","","","","1.076","","","","has coordinates","301860","2025-08-22","09:26:35",""
"7123601","7.08","0.0002","8.7733","0.0003","28.3213","0.0008","90","","90","","90","","1759.18","0.09","150","2","150","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 O4 -","- C21 H24 O4 -","- C84 H96 O16 -","4","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0462","0.0388","","","0.0832","0.0863","","","","","","1.052","","","","has coordinates","301860","2025-08-22","09:26:35",""
"7123638","6.205","0.0002","8.318","0.0002","38.4608","0.0011","90","","92.7485","0.0015","90","","1982.8","0.1","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H22 Cl N O4 S2 -","- C19 H22 Cl N O4 S2 -","- C76 H88 Cl4 N4 O16 S8 -","4","1","","Vairoletti, Franco; Medeiros, Andrea; Fontán, Pablo; Meléndrez, Jennifer; Tabárez, Carlos; Salinas, Gustavo; Franco, Jaime; Comini, Marcelo A.; Saldaña, Jenny; Jancik, Vojtech; Mahler, Graciela; Saiz, Cecilia","Synthesis of bicyclic 1,4-thiazepines as novel anti-<i>Trypanosoma brucei brucei</i> agents.","MedChemComm","2019","10","8","1481","1487","10.1039/c9md00064j","","","1.54178","CuKα","","0.0706","0.0678","","","0.1762","0.1783","","","","","","1.043","","","","has coordinates","301860","2025-08-22","09:26:35",""
"7124054","6.1589","0.0002","10.7744","0.0003","13.0636","0.0004","104.09","0.001","93.658","0.001","95.647","0.001","833.25","0.04","150","","150","","","","","","","","","4","P 1","P 1","1","","JK-494","","- C19 H23 N3 O -","- C19 H23 N3 O -","- C38 H46 N6 O2 -","2","2","","Küppers, Jim; Benkel, Tobias; Annala, Suvi; Schnakenburg, Gregor; Kostenis, Evi; Gütschow, Michael","BIM-46174 fragments as potential ligands of G proteins","MedChemComm","2019","10","10","1838","","10.1039/C9MD00269C","","x-ray","1.54178","CuKα","","0.0399","0.0367","","","0.0915","0.0936","","","","","","1.063","","","","has coordinates","301860","2025-08-22","09:26:35",""
"7124502","10.093","0.003","10.384","0.003","10.818","0.003","78.634","0.004","65.151","0.004","71.085","0.004","970.8","0.5","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H14 Cu N4 O8 -","- C18 H14 Cu N4 O8 -","- C36 H28 Cu2 N8 O16 -","2","1","","Hu, Kun; Liu, Chensi; Li, Jingui; Liang, Fupei","Copper(ii) complexes based on quinoline-derived Schiff-base ligands: synthesis, characterization, HSA/DNA binding ability, and anticancer activity.","MedChemComm","2018","9","10","1663","1672","10.1039/c8md00223a","","","0.71073","MoKα","","0.0414","0.0332","","","0.0911","0.0964","","","","","","1.05","","","","has coordinates","301860","2025-08-22","09:26:36",""
"7124503","9.784","0.008","12.52","0.011","15.403","0.013","90","","101.907","0.013","90","","1846","3","296","2","296.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H16 Cl2 Cu N2 O2 -","- C19 H16 Cl2 Cu N2 O2 -","- C76 H64 Cl8 Cu4 N8 O8 -","4","1","","Hu, Kun; Liu, Chensi; Li, Jingui; Liang, Fupei","Copper(ii) complexes based on quinoline-derived Schiff-base ligands: synthesis, characterization, HSA/DNA binding ability, and anticancer activity.","MedChemComm","2018","9","10","1663","1672","10.1039/c8md00223a","","","0.71073","MoKα","","0.0321","0.0254","","","0.067","0.0709","","","","","","1.047","","","","has coordinates","227867","2020-10-21","18:00:00",""
"7124504","8.818","0.005","9.995","0.006","13.151","0.007","99.756","0.009","104.779","0.008","103.63","0.008","1056.2","1","296.15","","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C38 H32 Cu2 N4 O14 S2 -","- C38 H32 Cu2 N4 O14 S2 -","- C38 H32 Cu2 N4 O14 S2 -","1","0.5","","Hu, Kun; Liu, Chensi; Li, Jingui; Liang, Fupei","Copper(ii) complexes based on quinoline-derived Schiff-base ligands: synthesis, characterization, HSA/DNA binding ability, and anticancer activity.","MedChemComm","2018","9","10","1663","1672","10.1039/c8md00223a","","","0.71073","MoKα","","0.0909","0.0682","","","0.2084","0.2307","","","","","","1.063","","","","has coordinates,has disorder","227867","2020-10-21","18:00:00",""
"7124505","7.24927","0.00018","12.5565","0.0003","19.2992","0.0005","90","","90","","90","","1756.72","0.08","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(2-{3-(benzyloxy)-2-methyl-4-oxopyridin-1(4H)-yl}ethyl)-2-methylprop-2-enamide","","- C19 H22 N2 O3 -","- C19 H22 N2 O3 -","- C76 H88 N8 O12 -","4","1","","Ang, M Trisha C; Gumbau-Brisa, Roger; Allan, David S.; McDonald, Robert; Ferguson, Michael J.; Holbein, Bruce E.; Bierenstiel, Matthias","DIBI, a 3-hydroxypyridin-4-one chelator iron-binding polymer with enhanced antimicrobial activity.","MedChemComm","2018","9","7","1206","1212","10.1039/c8md00192h","","","1.54178","CuKα","","0.0322","0.0318","","","0.0836","0.0841","","","","","","1.062","","","","has coordinates","301860","2025-08-22","09:26:36",""
"7124506","7.1337","0.0001","25.555","0.0005","7.1778","0.0001","90","","101.331","0.0007","90","","1283.02","0.04","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H18 N2 O4 -","- C12 H18 N2 O4 -","- C48 H72 N8 O16 -","4","1","","Ang, M Trisha C; Gumbau-Brisa, Roger; Allan, David S.; McDonald, Robert; Ferguson, Michael J.; Holbein, Bruce E.; Bierenstiel, Matthias","DIBI, a 3-hydroxypyridin-4-one chelator iron-binding polymer with enhanced antimicrobial activity.","MedChemComm","2018","9","7","1206","1212","10.1039/c8md00192h","","","1.54178","CuKα","","0.039","0.0379","","","0.1017","0.1028","","","","","","1.048","","","","has coordinates","227868","2020-10-21","18:00:00",""
"7125309","8.9953","0.0009","15.618","0.002","13.4715","0.0015","90","","103.827","0.012","90","","1837.7","0.4","293","2","296.15","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[Rh(MQ)(DMSO)2Cl2]","rhodium(III) complex","","- C14 H20 Cl2 N O3 Rh S2 -","- C14 H20 Cl2 N O3 Rh S2 -","- C56 H80 Cl8 N4 O12 Rh4 S8 -","4","1","","Zhang, Yun-Liang; Qin, Qi-Pin; Cao, Qian-Qian; Han, Hong-Hua; Liu, Zhu-Ling; Liu, Yan-Cheng; Liang, Hong; Chen, Zhen-Feng","Synthesis, crystal structure, cytotoxicity and action mechanism of a Rh(iii) complex with 8-hydroxy-2-methylquinoline as a ligand.","MedChemComm","2017","8","1","184","190","10.1039/c6md00462h","","x-ray","0.71073","MoKα","","0.1281","0.0956","","","0.2539","0.2872","","","","","","1.0663","","","","has coordinates","234770","2020-10-21","18:00:00",""