# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T09:49:01+01:00
# 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 'RSC Medicinal Chemistry') 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
"7240541","8.6168","0.0004","6.7974","0.0003","13.2395","0.0005","90","","99.344","0.004","90","","765.17","0.06","293","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","carbocyclic nucleoside","(1S,2R,3R,5R)-5-(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylenecyclopentane-1,2-diol","","- C14 H17 Cl N4 O3 -","- C14 H17 Cl N4 O3 -","- C28 H34 Cl2 N8 O6 -","2","1","","Samunuri, Ramakrishnamraju; Toyama, Masaaki; Pallaka, Renuka Sivasankar; Neeladri, Seshubabu; Jha, Ashok Kumar; Baba, Masanori; Bal, Chandralata","Synthesis and anti-HBV activity of carbocyclic nucleoside hybrids with salient features of entecavir and aristeromycin","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00059K","","","0.71073","MoKα","","0.037","0.0323","","","0.0755","0.0792","","","","","","1.043","","","","has coordinates","252079","2020-10-21","18:00:00",""
"7240592","8.164","0.0003","8.5511","0.0004","19.877","0.0007","93.396","0.003","99.154","0.003","117.195","0.004","1204.69","0.1","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","6-methyl-2-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)pyrimidin-4(3H)-one","","- C13 H16 N4 O -","- C13 H16 N4 O -","- C52 H64 N16 O4 -","4","2","","Poirier, Marion; Pujol-Giménez, Jonai; Manatschal, Cristina; Bühlmann, Sven; Embaby, Ahmed; Javor, Sacha; Hediger, Matthias A.; Reymond, Jean-Louis","Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00085J","","x-ray","0.71073","MoKα","","0.0726","0.0484","","","0.1063","0.1186","","","","","","1.013","","","","has coordinates,has disorder","252561","2020-10-21","18:00:00",""
"7240593","18.8002","0.0002","9.6241","0.0001","14.373","0.0002","90","","90","","90","","2600.58","0.05","173","2","173","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","2-(3-ethyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)-6-methylpyrimidin-4(3H)-one","","- C14 H18 N4 O -","- C14 H18 N4 O -","- C112 H144 N32 O8 -","8","1","","Poirier, Marion; Pujol-Giménez, Jonai; Manatschal, Cristina; Bühlmann, Sven; Embaby, Ahmed; Javor, Sacha; Hediger, Matthias A.; Reymond, Jean-Louis","Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00085J","","x-ray","0.71073","MoKα","","0.044","0.0355","","","0.0871","0.0938","","","","","","1.043","","","","has coordinates","252561","2020-10-21","18:00:00",""
"7240594","8.66205","0.00005","14.39226","0.00006","9.94738","0.00004","90","","90.8062","0.0004","90","","1239.98","0.01","173.01","0.1","173.01","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","6-ethyl-4-hydroxy-2-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)pyrimidin-1-ium","","- C10 H15 Cl N4 O3 -","- C10 H15 Cl N4 O3 -","- C40 H60 Cl4 N16 O12 -","4","2","","Poirier, Marion; Pujol-Giménez, Jonai; Manatschal, Cristina; Bühlmann, Sven; Embaby, Ahmed; Javor, Sacha; Hediger, Matthias A.; Reymond, Jean-Louis","Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00085J","","x-ray","1.54184","CuKα","","0.0258","0.0242","","","0.0589","0.0604","","","","","","1.069","","","","has coordinates","252561","2020-10-21","18:00:00",""
"7240849","15.2439","0.0015","11.2793","0.0006","8.4391","0.0007","90","","90.062","0.008","90","","1451","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C19 H13 N O2 -","- C19 H13 N O2 -","- C76 H52 N4 O8 -","4","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","x-ray","0.71073","MoKα","","0.1882","0.0755","","","0.1872","0.2532","","","","","","1.004","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240850","16.8522","0.0014","11.2852","0.001","8.2232","0.0009","90","","91.868","0.009","90","","1563.1","0.3","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C19 H12 Br N O2 -","- C19 H12 Br N O2 -","- C76 H48 Br4 N4 O8 -","4","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","x-ray","0.71073","MoKα","","0.2113","0.1325","","","0.3699","0.4225","","","","","","1.229","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240851","17.1059","0.0008","11.3027","0.0005","8.3987","0.0003","90","","91.703","0.004","90","","1623.11","0.12","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C19 H12 I N O2 -","- C19 H12 I N O2 -","- C76 H48 I4 N4 O8 -","4","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","x-ray","0.71073","MoKα","","0.0967","0.0552","","","0.1244","0.1488","","","","","","1.025","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240852","4.1895","0.0007","11.6796","0.0019","32.919","0.005","90","","90","","90","","1610.8","0.4","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C21 H15 N O3 -","- C21 H15 N O3 -","- C84 H60 N4 O12 -","4","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","","0.71073","MoKα","","0.054","0.0447","","","0.1135","0.1191","","","","","","1.067","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240853","12.4338","0.0017","7.7886","0.0011","15.693","0.002","90","","92.992","0.005","90","","1517.7","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C19 H12 F N O2 -","- C19 H12 F N O2 -","- C76 H48 F4 N4 O8 -","4","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","","0.71073","MoKα","","0.0639","0.0476","","","0.1416","0.1542","","","","","","1.212","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240854","6.9084","0.0004","9.133","0.0005","10.977","0.0004","87.642","0.004","83.261","0.004","88.355","0.004","687.02","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.","","- C17 H12 O3 S -","- C17 H12 O3 S -","- C34 H24 O6 S2 -","2","1","","Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.","Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00072H","","x-ray","0.71073","MoKα","","0.0779","0.0441","","","0.119","0.1395","","","","","","1.028","","","","has coordinates","254270","2020-10-21","18:00:00",""
"7240855","7.5565","0.0003","17.8342","0.0007","26.0523","0.001","95.305","0.0016","90.3264","0.0016","97.8043","0.0017","3462.9","0.2","100","1","100","1","","","","","","","","6","P -1","-P 1","2","","","","- C41 H23 F12 Mn N4 O2 -","- C41 H23 F12 Mn N4 O2 -","- C164 H92 F48 Mn4 N16 O8 -","4","2","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.0629","0.0523","","","0.1295","0.1367","","","","","","1.028","","","","has coordinates","254271","2020-10-21","18:00:00",""
"7240856","7.609","0.0003","18.3265","0.0007","25.6198","0.001","94.1124","0.0012","90.7528","0.0012","96.7722","0.0012","3537.7","0.2","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C41 H24 F14 N4 O2 -","- C41 H24 F14 N4 O2 -","- C164 H96 F56 N16 O8 -","4","2","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.0407","0.0361","","","0.091","0.0945","","","","","","1.038","","","","has coordinates","254271","2020-10-21","18:00:00",""
"7240857","20.6155","0.0009","7.3748","0.0003","24.8188","0.0011","90","","91.5372","0.0016","90","","3772","0.3","100","1","100","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C43 H30 F12 N6 O -","- C43 H30 F12 N6 O -","- C172 H120 F48 N24 O4 -","4","1","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.0491","0.0439","","","0.1161","0.121","","","","","","1.031","","","","has coordinates","254271","2020-10-21","18:00:00",""
"7240858","15.9471","0.0007","7.3379","0.0003","29.92","0.0012","90","","104.587","0.0014","90","","3388.3","0.2","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C39 H21 F13 N4 O2 -","- C39 H21 F13 N4 O2 -","- C156 H84 F52 N16 O8 -","4","1","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.056","0.0525","","","0.1404","0.1431","","","","","","1.117","","","","has coordinates","254271","2020-10-21","18:00:00",""
"7240859","7.3448","0.0002","15.9784","0.0005","28.5025","0.0009","104.448","0.002","91.342","0.002","93.085","0.002","3232.17","0.17","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C38 H24 F9 N5 O2 -","- C38 H24 F9 N5 O2 -","- C152 H96 F36 N20 O8 -","4","2","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.0925","0.0681","","","0.1248","0.1357","","","","","","1.068","","","","has coordinates,has disorder","254271","2020-10-21","18:00:00",""
"7240860","36.02","0.002","7.848","0.0005","27.7092","0.0017","90","","116.811","0.003","90","","6990.9","0.8","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C41 H25 F12 N5 O -","- C41 H25 F12 N5 O -","- C328 H200 F96 N40 O8 -","8","1","","Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck","A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00127A","","x-ray","1.54178","CuKα","","0.0497","0.0417","","","0.0967","0.1008","","","","","","1.061","","","","has coordinates","254271","2020-10-21","18:00:00",""
"7240889","8.23301","0.00006","13.02347","0.00014","13.57687","0.00016","98.1817","0.0009","92.5946","0.0008","103.539","0.0008","1396.21","0.03","173","0.1","173","0.1","","","","","","","synthesis","5","P -1","-P 1","2","31","5-((4-((1s,4s)-4-(3-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one","","- C27 H30 F9 N3 O5 -","- C27 H30 F9 N3 O5 -","- C54 H60 F18 N6 O10 -","2","1","","Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis","Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00145G","","x-ray","1.54184","CuKα","","0.0544","0.0516","","","0.1368","0.1392","","","","","","1.056","","","","has coordinates,has disorder","254380","2020-10-21","18:00:00",""
"7240890","17.4137","0.0001","8.1451","0.0001","33.6364","0.0002","90","","90.413","0.001","90","","4770.74","0.07","173.01","0.1","173.01","0.1","","","","","","","synthesis","5","I 1 2/a 1","-I 2ya","15","19","5-(4-((1s,4s)-4-(tert-butyl)cyclohexyl)piperazine-1-carbonyl)pyridin-2(1H)-one","","- C22 H35.31 F3 N3 O5.65 -","- C22 H35.306 F3 N3 O5.653 -","- C176 H282.448 F24 N24 O45.224 -","8","1","","Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis","Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00145G","","x-ray","1.54184","CuKα","","0.0391","0.0362","","","0.095","0.0974","","","","","","1.049","","","","has coordinates,has disorder","254380","2020-10-21","18:00:00",""
"7240891","7.2232","0.0003","8.9059","0.0004","15.2815","0.0006","96.464","0.003","95.779","0.003","99.987","0.004","954.71","0.07","173","0.1","173","0.1","","","","","","","Synthesis","3","P -1","-P 1","2","cis-22a","1-(pyridin-3-yl)-4-((1s,4s)-4-(m-tolyl)cyclohexyl)piperazine","","- C22 H29 N3 -","- C22 H29 N3 -","- C44 H58 N6 -","2","1","","Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis","Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00145G","","x-ray","0.71073","MoKα","","0.0656","0.0504","","","0.1229","0.1388","","","","","","1.041","","","","has coordinates","254380","2020-10-21","18:00:00",""
"7240892","15.6425","0.0003","12.7231","0.0002","16.3931","0.0003","90","","106.097","0.002","90","","3134.66","0.1","172.98","0.1","172.98","0.1","","","","","","","Synthesis","5","P 1 21/n 1","-P 2yn","14","40","5-((4-((1r,4r)-4-hydroxy-4-(2-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one","","- C29 H39 F6 N3 O5 -","- C29 H39 F6 N3 O5 -","- C116 H156 F24 N12 O20 -","4","1","","Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis","Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00145G","","x-ray","1.54184","CuKα","","0.0897","0.0759","","","0.2374","0.2551","","","","","","1.051","","","","has coordinates","254380","2020-10-21","18:00:00",""
"7240893","12.1802","0.0001","16.4503","0.0001","14.0829","0.0001","90","","93.256","0.001","90","","2817.21","0.04","173","0.1","173","0.1","","","","","","","synthesis","5","P 1 21/c 1","-P 2ybc","14","9","2-methoxy-4-((4-((1s,4s)-4-phenylcyclohexyl)piperazin-1-yl)methyl)phenol","","- C28 H34 F6 N2 O6 -","- C28 H34 F6 N2 O6 -","- C112 H136 F24 N8 O24 -","4","1","","Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis","Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor","RSC Medicinal Chemistry","2020","","","","","10.1039/D0MD00145G","","x-ray","1.54184","CuKα","","0.0448","0.0424","","","0.1173","0.1192","","","","","","1.044","","","","has coordinates,has disorder","254380","2020-10-21","18:00:00",""
"7242697","8.9555","0.0007","10.1597","0.0006","9.9607","0.0008","90","","110.056","0.009","90","","851.32","0.12","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 N O6 -","- C8 H7 N O6 -","- C32 H28 N4 O24 -","4","1","","Gill, Daniel M.; R. Povinelli, Ana Paula; Zazeri, Gabriel; Shamir, Sabrina A.; Mahmoud, Ayman M.; Wilkinson, Fiona L.; Alexander, M. Yvonne; L. Cornelio, Marinonio; Jones, Alan M.","The modulatory role of sulfated and non-sulfated small molecule heparan sulfate-glycomimetics in endothelial dysfunction: absolute structural clarification, molecular docking and simulated dynamics, SAR analyses and ADMET studies","RSC Medicinal Chemistry","2021","","","","","10.1039/D0MD00366B","","x-ray","1.54184","CuKα","","0.0427","0.0356","","","0.0884","0.0944","","","","","","1.045","","","","has coordinates","264498","2021-04-24","02:47:38",""
"7242872","13.815","0.004","10.555","0.003","17.808","0.005","90","","111.233","0.008","90","","2420.4","1.2","296","2","296.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C28 H31 N4 O S -","- C28 H31 N4 O S -","- C112 H124 N16 O4 S4 -","4","1","","Pal, Kavita; Raza, Md Kausar; Legac, Jenny; Ataur Rahman, Md.; Manzoor, Shoaib; Rosenthal, Philip J.; Hoda, Nasimul","Design, synthesis, crystal structure and anti-plasmodial evaluation of tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine derivatives","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00038A","","","0.71073","MoKα","","0.0768","0.057","","","0.142","0.1654","","","","","","1.1189","","","","has coordinates","265327","2021-05-19","02:51:08",""
"7242873","10.221","0.005","13.97","0.009","21.807","0.013","79.88","0.02","76.458","0.013","68.561","0.013","2804","3","296","2","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C31 H37 N4 O2 S -","- C31 H37 N4 O2 S -","- C124 H148 N16 O8 S4 -","4","2","","Pal, Kavita; Raza, Md Kausar; Legac, Jenny; Ataur Rahman, Md.; Manzoor, Shoaib; Rosenthal, Philip J.; Hoda, Nasimul","Design, synthesis, crystal structure and anti-plasmodial evaluation of tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine derivatives","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00038A","","","0.71073","MoKα","","0.5005","0.1731","","","0.3161","0.4787","","","","","","1.011","","","","has coordinates","265327","2021-05-19","02:51:09",""
"7243432","7.573","0.0017","11.91","0.003","15.396","0.004","69.978","0.004","81.094","0.004","78.524","0.004","1272.9","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 N3 O3 Se -","- C25 H23 N3 O3 Se -","- C50 H46 N6 O6 Se2 -","2","1","","Lima, Daisy J. B.; Almeida, Renata G.; Jardim, Guilherme A. M.; Barbosa, Breno P. A.; Santos, Augusto C. C.; Valença, Wagner O.; Scheide, Marcos R.; Gatto, Claudia C.; de Carvalho, Guilherme G. C.; Costa, Pedro M. S.; Pessoa, Claudia; Pereira, Cynthia L. M.; Jacob, Claus; Braga, Antonio L.; da Silva Júnior, Eufrânio N.","It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00168J","","","0.71073","MoKα","","0.1206","0.0552","","","0.1199","0.1394","","","","","","0.91","","","","has coordinates","268195","2021-08-25","00:04:56",""
"7243433","9.364","0.002","10.472","0.002","12.433","0.003","72.327","0.005","75.582","0.005","80.655","0.005","1120.1","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 N3 O3 Se -","- C25 H23 N3 O3 Se -","- C50 H46 N6 O6 Se2 -","2","1","","Lima, Daisy J. B.; Almeida, Renata G.; Jardim, Guilherme A. M.; Barbosa, Breno P. A.; Santos, Augusto C. C.; Valença, Wagner O.; Scheide, Marcos R.; Gatto, Claudia C.; de Carvalho, Guilherme G. C.; Costa, Pedro M. S.; Pessoa, Claudia; Pereira, Cynthia L. M.; Jacob, Claus; Braga, Antonio L.; da Silva Júnior, Eufrânio N.","It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00168J","","","0.71073","MoKα","","0.1163","0.0538","","","0.1106","0.1367","","","","","","1.006","","","","has coordinates","268195","2021-08-25","00:04:57",""
"7243434","7.89","0.004","9.75","0.005","9.847","0.005","96.739","0.006","103.567","0.006","91.493","0.006","730.2","0.6","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H15 N3 O3 -","- C16 H15 N3 O3 -","- C32 H30 N6 O6 -","2","1","","Lima, Daisy J. B.; Almeida, Renata G.; Jardim, Guilherme A. M.; Barbosa, Breno P. A.; Santos, Augusto C. C.; Valença, Wagner O.; Scheide, Marcos R.; Gatto, Claudia C.; de Carvalho, Guilherme G. C.; Costa, Pedro M. S.; Pessoa, Claudia; Pereira, Cynthia L. M.; Jacob, Claus; Braga, Antonio L.; da Silva Júnior, Eufrânio N.","It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00168J","","","0.71073","MoKα","","0.1096","0.0514","","","0.1213","0.1505","","","","","","1.015","","","","has coordinates","268195","2021-08-25","00:04:57",""
"7243743","7.1067","0.0003","12.2043","0.0005","9.3734","0.0004","90","","104.11","0.002","90","","788.45","0.06","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H14 Fe O7 -","- C15 H14 Fe O7 -","- C30 H28 Fe2 O14 -","2","1","","Krause, Bernhard Markus; Bauer, Britta; Neudoerfl, Joerg; Wieder, Thomas; Schmalz, Hans Günther","ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the Anti-inflammatory Activity of Itaconates","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00163A","","","1.54178","CuKα","","0.0471","0.0431","","","0.1008","0.1039","","","","","","1.071","","","","has coordinates","269974","2021-10-15","23:57:37",""
"7243744","11.3484","0.0002","7.4781","0.0001","36.737","0.0006","90","","90","","90","","3117.67","0.09","100","2","100","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C15 H14 Fe O7 -","- C15 H14 Fe O7 -","- C120 H112 Fe8 O56 -","8","1","","Krause, Bernhard Markus; Bauer, Britta; Neudoerfl, Joerg; Wieder, Thomas; Schmalz, Hans Günther","ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the Anti-inflammatory Activity of Itaconates","RSC Medicinal Chemistry","2021","","","","","10.1039/D1MD00163A","","","1.54178","CuKα","","0.0381","0.036","","","0.0935","0.0945","","","","","","1.093","","","","has coordinates","269974","2021-10-15","23:57:38",""
"7244429","7.9695","0.0016","8.2413","0.0016","16.8","0.003","83.69","0.03","88.28","0.03","77.67","0.03","1071.4","0.4","113","2","113","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H19 Cl2 N3 O5 S -","- C19 H19 Cl2 N3 O5 S -","- C38 H38 Cl4 N6 O10 S2 -","2","1","","Yang, Dongyan; Qi, Xin; Zhou, Xinhua; Li, Zhengming; Zhou, Hongjun; Fan, Zhijin","Synthesis of potent antifungal 3,4-dichloroisothiazole-based strobilurins with both direct fungicidal activity and systemic acquired resistance","RSC Medicinal Chemistry","2022","","","","","10.1039/D1MD00402F","","","0.71073","MoKα","","0.0765","0.0553","","","0.1497","0.1676","","","","","","1.04","","","","has coordinates","272999","2022-02-17","00:59:55",""
"7244430","8.6714","0.0017","10.866","0.002","11.901","0.002","85.84","0.03","79.04","0.03","71.6","0.03","1044.5","0.4","113","2","113","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H19 Cl2 N3 O5 S -","- C19 H19 Cl2 N3 O5 S -","- C38 H38 Cl4 N6 O10 S2 -","2","1","","Yang, Dongyan; Qi, Xin; Zhou, Xinhua; Li, Zhengming; Zhou, Hongjun; Fan, Zhijin","Synthesis of potent antifungal 3,4-dichloroisothiazole-based strobilurins with both direct fungicidal activity and systemic acquired resistance","RSC Medicinal Chemistry","2022","","","","","10.1039/D1MD00402F","","","0.71073","MoKα","","0.0684","0.0537","","","0.1332","0.1399","","","","","","1.046","","","","has coordinates","272999","2022-02-17","00:59:56",""
"7244893","6.4327","0.0004","7.6898","0.0006","18.8782","0.0014","90.654","0.004","91.728","0.004","103.495","0.004","907.47","0.11","100","","100","","","","","","","","","7","P -1","-P 1","2","","SAV-18","","- C17 H14 Br F2 N3 O3 S -","- C17 H14 Br F2 N3 O3 S -","- C34 H28 Br2 F4 N6 O6 S2 -","2","1","","Miller, Daniel; Voell, Sabine Anna; Sosič, Izidor; Proj, Matic; Rossanese, Olivia; Schnakenburg, Gregor; Gütschow, Michael; Collins, Ian; Steinebach, Christian","Encoding BRAF Inhibitor Functions in Protein Degraders","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00064D","","","0.71073","MoKα","","0.0609","0.0344","","","0.0745","0.0841","","","","","","1.009","","","","has coordinates","275087","2022-05-05","23:45:45",""
"7244894","6.028","0.0005","12.5634","0.0008","18.7272","0.0016","90","","90","","90","","1418.25","0.19","173","","173","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C10 H20 F3 N O2 S -","- C10 H20 F3 N O2 S -","- C40 H80 F12 N4 O8 S4 -","4","1","","Brownsey, Duncan K.; Rowley, Ben C.; Gorobets, Evgueni; Mihara, Koichiro; Maity, Ranjan; Papatzimas, James W.; Gelfand, Benjamin S.; Hollenberg, Morley D.; Bahlis, Nizar J.; Derksen, Darren J.","Identification of ligand linkage vectors for the development of p300/CBP degraders","RSC Medicinal Chemistry","2022","","","","","10.1039/D1MD00070E","","","1.54178","CuKα","","0.0514","0.0427","","","0.1056","0.1104","","","","","","1.044","","","","has coordinates","275088","2022-05-05","23:46:25",""
"7244895","8.1112","0.0002","8.1755","0.0003","32.6852","0.0009","90","","90","","90","","2167.46","0.11","173","","173","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C22 H16 Br2 N2 O6 -","- C22 H16 Br2 N2 O6 -","- C88 H64 Br8 N8 O24 -","4","1","","Brownsey, Duncan K.; Rowley, Ben C.; Gorobets, Evgueni; Mihara, Koichiro; Maity, Ranjan; Papatzimas, James W.; Gelfand, Benjamin S.; Hollenberg, Morley D.; Bahlis, Nizar J.; Derksen, Darren J.","Identification of ligand linkage vectors for the development of p300/CBP degraders","RSC Medicinal Chemistry","2022","","","","","10.1039/D1MD00070E","","x-ray","1.54178","CuKα","","0.0555","0.0533","","","0.1256","0.1267","","","","","","1.17","","","","has coordinates,has disorder","275088","2022-05-05","23:46:26",""
"7244896","8.1072","0.0002","8.181","0.0002","32.6881","0.0007","90","","90","","90","","2168.04","0.09","173","","173","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H8 Br N O3 -","- C11 H8 Br N O3 -","- C88 H64 Br8 N8 O24 -","8","2","","Brownsey, Duncan K.; Rowley, Ben C.; Gorobets, Evgueni; Mihara, Koichiro; Maity, Ranjan; Papatzimas, James W.; Gelfand, Benjamin S.; Hollenberg, Morley D.; Bahlis, Nizar J.; Derksen, Darren J.","Identification of ligand linkage vectors for the development of p300/CBP degraders","RSC Medicinal Chemistry","2022","","","","","10.1039/D1MD00070E","","x-ray","1.54178","CuKα","","0.0358","0.0345","","","0.0831","0.0838","","","","","","1.096","","","","has coordinates,has disorder","275088","2022-05-05","23:46:26",""
"7245076","18.347","0.004","16.232","0.003","7.4296","0.0014","90","","90","","90","","2212.6","0.8","220","","220","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C25 H28 Cl N3 O -","- C25 H28 Cl N3 O -","- C100 H112 Cl4 N12 O4 -","4","1","","Ma, Ling; Chen, Xiaofei; Zhu, Siyu; Chen, Wei; Ma, Qin; Fan, Wenxi; Zhang, Jie; Guo, Liang","New β-carboline containing imidazolium derivatives as potential VEGFR2 inhibitors: synthesis, X-ray structure, anti-proliferative evaluations, and molecular modeling","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00065B","","","0.71073","MoKα","","0.0767","0.052","","","0.1241","0.1398","","","","","","1.013","","","","has coordinates","276062","2022-06-16","00:02:20",""
"7245135","8.356","0.003","11.05","0.005","13.47","0.005","85.039","0.015","72.36","0.02","86.48","0.03","1180","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H16 Co2 O9 -","- C23 H16 Co2 O9 -","- C46 H32 Co4 O18 -","2","1","","Abodo Onambele, Liliane; Hoffmann, Natalie; Kater, Lisa; Hemmersbach, Lars; Neudörfl, Jörg-Martin; Sitnikov, Nikolay; Kater, Benjamin; Frias, Corazon; Schmalz, Hans Günther; Prokop, Aram","An organometallic analogue of combretastatin A-4 and its apoptosis-inducing effects on lymphoma, leukemia and other tumor cells in vitro","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00144F","","","0.71073","MoKα","","0.0932","0.0416","","","0.0777","0.0894","","","","","","0.861","","","","has coordinates","276462","2022-06-30","23:52:42",""
"7245550","8.0359","0.0006","10.4033","0.0008","19.0153","0.0013","96.528","0.005","98.497","0.005","105.124","0.005","1498.4","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C37 H33 B F2 N2 O4 -","- C37 H33 B F2 N2 O4 -","- C74 H66 B2 F4 N4 O8 -","2","1","","Bera, Arpan; Gautam, Srishti; Sahoo, Somarupa; Pal, Apurba Kumar; Kondaiah, Paturu; Chakravarty, Akhil R.","Red light active Pt(iv)–BODIPY prodrug as a mitochondria and endoplasmic reticulum targeted chemo-PDT agent","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00225F","","","0.71073","MoKα","","0.2146","0.0772","","","0.1545","0.2176","","","","","","0.93","","","","has coordinates","278097","2022-09-23","00:01:50",""
"7245848","9.0603","0.0003","12.4451","0.0003","14.3291","0.0005","67.463","0.002","77.461","0.003","81.987","0.002","1453.88","0.08","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C18.25 H14.5 Cl0.5 N4 -","- C18.25 H14.5 Cl0.5 N4 -","- C73 H58 Cl2 N16 -","4","2","","Hou, Zhilin; Lockwood, Lizbeth; Zhang, Di; Occhiuto, Christopher J.; Mo, Linqing; Aldrich, Kelly E.; Stoub, Hayden E.; Gallo, Kathleen A.; Liby, Karen T.; Odom, Aaron L.","Exploring structural effects in a new class of NRF2 inhibitors","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00211F","","x-ray","1.54184","CuKα","","0.0608","0.052","","","0.1373","0.1434","","","","","","1.058","","","","has coordinates,has disorder","279341","2022-11-17","01:11:17",""
"7245919","7.29","0.004","12.586","0.006","7.891","0.004","90","","101.778","0.013","90","","708.8","0.6","293.15","","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(2E)-2-cyano-3-cyclopropyl-2-propenoic acid","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","","Mader, Lavleen; Watt, Sarah K.I.; Iyer, Harish R.; Nguyen, Linh; Kaur, Harpreet; Keillor, Jeffrey W.","The War on hTG2: Warhead Optimization in Small Molecule Human Tissue Transglutaminase Inhibitors","RSC Medicinal Chemistry","2022","","","","","10.1039/D2MD00378C","","","0.71073","MoKα","","0.0753","0.0427","","","0.1057","0.1316","","","","","","1.056","","","","has coordinates","279574","2022-11-26","00:46:51",""
"7246069","3.82","0.0004","17.5109","0.0017","8.4469","0.0007","90","","99.527","0.008","90","","557.23","0.09","293","2","293","2","","","","","","","developing cottonseed when aflatoxin invades","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 O8 -","- C12 H10 O8 -","- C24 H20 O16 -","2","0.5","","Liu, Xueyan; Yu, Chuanyu; Su, Biling; Zha, Daijun","Synthesis and properties of the kojic acid dimer and its potential for the treatment of Alzheimer's disease","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00383J","","","1.3405","synchrotron","","0.0426","0.0371","","","0.0989","0.103","","","","","","1.055","","","","has coordinates","280086","2023-01-04","00:56:44",""
"7246070","14.8678","0.0012","7.571","0.0006","12.338","0.0008","90","","93.197","0.002","90","","1386.65","0.18","101","2","101","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(4-morpholinobenzylideneamino)phenol","","- C17 H18 N2 O2 -","- C17 H18 N2 O2 -","- C68 H72 N8 O8 -","4","1","","SAKTHIKUMAR, KARUNGANATHAN; Kabuyaya Isamura, Bienfait; Maçedo Krause, Rui Werner","Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bio-active Mn(II), Co(II) and Ni(II) complexes - A combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLpro","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00394E","","","0.71073","MoKα","","0.1002","0.0694","","","0.1293","0.1442","","","","","","1.222","","","","has coordinates","280087","2023-01-04","00:57:05",""
"7246288","11.5221","0.0005","15.2245","0.0007","10.1523","0.0005","90","","105.553","0.005","90","","1715.69","0.14","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Hydrazone","","- C17 H14 Cl N5 O S -","- C17 H14 Cl N5 O S -","- C68 H56 Cl4 N20 O4 S4 -","4","1","","Sindhu, Jayant; Chahal, Sandhya; Punia, Jyoti; Rani, Payal; Singh, Rajvir; ., Mayank; Kumar, Parvin; Kataria, Ramesh; Joshi, Gaurav","Development of thiazole appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: An in silico and in vitro approach","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00431C","","x-ray","0.71073","MoKα","","0.0871","0.0493","","","0.1281","0.1545","","","","","","1.0325","","","","has coordinates","281010","2023-02-20","11:23:11",""
"7246289","10.1707","0.0005","11.4654","0.0006","17.4938","0.0009","99.51","0.002","94.557","0.002","109.661","0.002","1874.51","0.17","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C68 H62 F24 N10 P4 -","- C68 H62 F24 N10 P4 -","- C68 H62 F24 N10 P4 -","1","0.5","","Sun, Jian-Da; Liu, Yamin; Zhao, Zijian; Yu, Shang-Bo; Qi, Qiao-Yan; Zhou, Wei; Wang, Hui; Hu, Ke; Zhang, Dan-Wei; Li, Zhan-Ting","Host–guest binding of tetracationic cyclophanes to photodynamic agents inhibits posttreatment phototoxicity and maintains antitumour efficacy","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00463A","","","1.34138","GaKα","","0.0666","0.0547","","","0.1537","0.164","","","","","","1.034","","","","has coordinates,has disorder","281011","2023-02-20","11:24:12",""
"7246290","13.051","0.004","17.961","0.01","16.08","0.004","90","","110.553","0.012","90","","3529","2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C56 H44 F18.5 N4 P4 -","- C56 H44 F24 N4 P4 -","- C112 H88 F48 N8 P8 -","2","0.5","","Sun, Jian-Da; Liu, Yamin; Zhao, Zijian; Yu, Shang-Bo; Qi, Qiao-Yan; Zhou, Wei; Wang, Hui; Hu, Ke; Zhang, Dan-Wei; Li, Zhan-Ting","Host–guest binding of tetracationic cyclophanes to photodynamic agents inhibits posttreatment phototoxicity and maintains antitumour efficacy","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00463A","","","1.34138","GaKα","","0.1337","0.1199","","","0.3273","0.3351","","","","","","1.042","","","","has coordinates,has disorder","281011","2023-02-20","11:24:13",""
"7246291","10.8172","0.0005","17.964","0.0007","18.8642","0.0008","69.309","0.002","85.526","0.002","72.745","0.002","3273.4","0.2","173","2","173","","","","","","","","","5","P -1","-P 1","2","","","","- C61 H77 Cl4 N5 O13 -","- C61 H53 Cl4 N5 O13 -","- C122 H106 Cl8 N10 O26 -","2","1","","Sun, Jian-Da; Liu, Yamin; Zhao, Zijian; Yu, Shang-Bo; Qi, Qiao-Yan; Zhou, Wei; Wang, Hui; Hu, Ke; Zhang, Dan-Wei; Li, Zhan-Ting","Host–guest binding of tetracationic cyclophanes to photodynamic agents inhibits posttreatment phototoxicity and maintains antitumour efficacy","RSC Medicinal Chemistry","2023","","","","","10.1039/D2MD00463A","","","1.34138","GaKα","","0.1242","0.1083","","","0.3465","0.3685","","","","","","1.572","","","","has coordinates","281011","2023-02-20","11:24:14",""
"7246638","6.6397","0.0002","10.0511","0.0003","28.1099","0.0009","90","","93.84","0.002","90","","1871.74","0.1","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H18 Cl F3 N6 O2 -","- C17 H18 Cl F3 N6 O2 -","- C68 H72 Cl4 F12 N24 O8 -","4","1","","Willems, Henriëtte M. G.; Edwards, Simon; Boffey, Helen K.; Chawner, Stephen J.; Green, Christopher; Romero, Tamara; Winpenny, David; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P.","Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00039G","","","1.54178","CuKα","","0.0422","0.0348","","","0.0847","0.0894","","","","","","1.06","","","","has coordinates","282683","2023-04-18","00:00:01",""
"7246639","11.3629","0.0003","7.1919","0.0002","22.2901","0.0006","90","","101.206","0.0012","90","","1786.84","0.08","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H15 Cl2 N5 O -","- C19 H15 Cl2 N5 O -","- C76 H60 Cl8 N20 O4 -","4","1","","Willems, Henriëtte M. G.; Edwards, Simon; Boffey, Helen K.; Chawner, Stephen J.; Green, Christopher; Romero, Tamara; Winpenny, David; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P.","Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00039G","","","1.54178","CuKα","","0.036","0.0306","","","0.0746","0.0772","","","","","","1.061","","","","has coordinates","282683","2023-04-18","00:00:02",""
"7246807","10.1696","0.0015","10.2024","0.0016","14.523","0.002","78.333","0.005","79.157","0.005","86.414","0.005","1448.9","0.4","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H14 N4 O4 -","- C15 H14 N4 O4 -","- C60 H56 N16 O16 -","4","2","","Nandakumar, Vandana; Sundarasamy, Amsaveni; Adhigaman , Kaviyarasu; Ramasamy, Sentamil Selvi; Paulpandi, Manickam; Kodiveri Muthukaliannan, Gothandam; Narayanasamy, Arul; THANGARAJ, SURESH","ANTI PROLIFERATIVE ACTIVITY OF NITROQUINOLONE FUSED ACYLHYDRAZONES AS NON-SMALL CELL HUMAN LUNG CANCER AGENTS","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00165B","","","0.71073","MoKα","","0.1034","0.0761","","","0.2132","0.24","","","","","","1.045","","","","has coordinates","283842","2023-05-18","00:04:23",""
"7246808","9.0301","0.0004","13.7515","0.0007","11.0994","0.0007","90","","94.892","0.005","90","","1373.27","0.13","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N4 O3 S -","- C14 H12 N4 O3 S -","- C56 H48 N16 O12 S4 -","4","1","","Nandakumar, Vandana; Sundarasamy, Amsaveni; Adhigaman , Kaviyarasu; Ramasamy, Sentamil Selvi; Paulpandi, Manickam; Kodiveri Muthukaliannan, Gothandam; Narayanasamy, Arul; THANGARAJ, SURESH","ANTI PROLIFERATIVE ACTIVITY OF NITROQUINOLONE FUSED ACYLHYDRAZONES AS NON-SMALL CELL HUMAN LUNG CANCER AGENTS","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00165B","","x-ray","0.71073","MoKα","","0.068","0.0447","","","0.1052","0.1203","","","","","","1.025","","","","has coordinates","283842","2023-05-18","00:04:23",""
"7246943","11.111","0.0007","7.3567","0.0004","13.9127","0.0008","90","","98.039","0.003","90","","1126.05","0.11","297","2","297","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 N O3 -","- C11 H13 N O3 -","- C44 H52 N4 O12 -","4","1","","Sood, Ankur; Kesavan, Venkitasamy","Synthesis and antibacterial activity of 2-benzylidene-3-oxobutanamide derivatives against resistant pathogens","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00051F","","","1.54178","CuKα","","0.0445","0.0388","","","0.1097","0.1186","","","","","","1.047","","","","has coordinates","284638","2023-06-29","12:15:56",""
"7247098","13.0431","0.0006","15.4223","0.0007","17.5012","0.0007","76.057","0.004","83.296","0.004","84.321","0.004","3384.2","0.3","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C27 H22 N2 O10 S2 -","- C27 H21.5 N2 O10 S2 -","- C108 H86 N8 O40 S8 -","4","2","","Christoff, Rebecca M.; Al Bayer, Mohammad; Soares da Costa, Tatiana P.; Perugini, Matthew A.; Abbott, Belinda M.","Enhancing allosteric inhibition of dihydrodipicolinate synthase through the design and synthesis of novel dimeric compounds","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00044C","","x-ray","1.54184","CuKα","","0.1093","0.0807","","","0.2365","0.2641","","","","","","1.074","","","","has coordinates","295543","2024-10-18","15:17:10",""
"7247099","13.1496","0.0005","21.1566","0.0008","13.3584","0.0004","90","","90","","90","","3716.3","0.2","150","","150","","","","","","","","","5","A e a 2","A 2 -2ab","41","","","","- C35 H42 N2 O12 S2 -","- C35 H42 N2 O12 S2 -","- C140 H168 N8 O48 S8 -","4","0.5","","Christoff, Rebecca M.; Al Bayer, Mohammad; Soares da Costa, Tatiana P.; Perugini, Matthew A.; Abbott, Belinda M.","Enhancing allosteric inhibition of dihydrodipicolinate synthase through the design and synthesis of novel dimeric compounds","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00044C","","x-ray","1.54184","CuKα","","0.054","0.0441","","","0.1173","0.1251","","","","","","1.079","","","","has coordinates","285343","2023-07-26","00:01:26",""
"7247100","23.24","0.004","13.0799","0.0009","13.2996","0.0013","90","","90","","90","","4042.8","0.8","150","","150","","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C14 H11 N O5 S -","- C14 H11 N O5 S -","- C112 H88 N8 O40 S8 -","8","1","","Christoff, Rebecca M.; Al Bayer, Mohammad; Soares da Costa, Tatiana P.; Perugini, Matthew A.; Abbott, Belinda M.","Enhancing allosteric inhibition of dihydrodipicolinate synthase through the design and synthesis of novel dimeric compounds","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00044C","","x-ray","1.54184","CuKα","","0.1561","0.1158","","","0.3094","0.3585","","","","","","1.046","","","","has coordinates","285343","2023-07-26","00:01:27",""
"7247130","11.8864","0.0006","17.0353","0.0006","13.0083","0.0005","90","","93.201","0.004","90","","2629.92","0.19","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H36 N3 O6 P S2 -","- C21 H36 N3 O6 P S2 -","- C84 H144 N12 O24 P4 S8 -","4","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0989","0.0597","","","0.1056","0.1199","","","","","","1.052","","","","has coordinates","285432","2023-08-03","00:00:26",""
"7247131","9.9148","0.0006","10.94","0.0006","14.0426","0.0007","83.162","0.004","71.761","0.005","64.421","0.006","1304.63","0.15","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H39 N2 O6 P S -","- C24 H39 N2 O6 P S -","- C48 H78 N4 O12 P2 S2 -","2","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0533","0.0416","","","0.0943","0.1032","","","","","","1.04","","","","has coordinates","285432","2023-08-03","00:00:26",""
"7247132","12.7772","0.0002","13.5168","0.0002","13.6871","0.0002","90","","94.199","0.001","90","","2357.51","0.06","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H33 N2 O6 P S -","- C20 H33 N2 O6 P S -","- C80 H132 N8 O24 P4 S4 -","4","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","1.54184","CuKα","","0.0846","0.078","","","0.2175","0.2255","","","","","","1.048","","","","has coordinates,has disorder","285432","2023-08-03","00:00:26",""
"7247133","8.906","0.0003","12.7308","0.0004","13.1186","0.0004","73.251","0.003","76.379","0.003","73.533","0.003","1346.58","0.08","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H41 N2 O7 P S -","- C24 H41 N2 O7 P S -","- C48 H82 N4 O14 P2 S2 -","2","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.039","0.033","","","0.0819","0.086","","","","","","1.024","","","","has coordinates","285432","2023-08-03","00:00:27",""
"7247134","15.5581","0.0005","16.4388","0.0005","19.924","0.0005","94.181","0.002","98.983","0.002","90.241","0.002","5019.2","0.3","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H33 N2 O6 P S -","- C20 H33 N2 O6 P S -","- C160 H264 N16 O48 P8 S8 -","8","4","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.1386","0.068","","","0.1662","0.2105","","","","","","1.022","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247135","9.2861","0.0006","11.2061","0.0009","12.362","0.0006","103.022","0.005","100.213","0.005","102.017","0.006","1191.44","0.15","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H35 N2 O6 P S -","- C21 H35 N2 O6 P S -","- C42 H70 N4 O12 P2 S2 -","2","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0915","0.0702","","","0.182","0.2123","","","","","","1.05","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247136","18.2265","0.0002","14.9162","0.0002","19.3281","0.0002","90","","91.281","0.001","90","","5253.42","0.11","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H39 N2 O6 P S -","- C24 H39 N2 O6 P S -","- C192 H312 N16 O48 P8 S8 -","8","2","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","1.54184","CuKα","","0.0537","0.0447","","","0.111","0.1191","","","","","","1.029","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247137","48.4808","0.0011","12.1659","0.0006","18.9571","0.0005","90","","96.648","0.002","90","","11106","0.7","120","2","120","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C51 H76 N4 O12 P2 S2 -","- C51 H76 N4 O12 P2 S2 -","- C408 H608 N32 O96 P16 S16 -","8","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","1.54184","CuKα","","0.1001","0.0687","","","0.1777","0.2005","","","","","","1.031","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247138","9.046","0.0003","10.9706","0.0004","13.8583","0.0003","86.282","0.002","87.202","0.002","79.542","0.003","1348.64","0.07","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H37 N2 O6 P S -","- C25 H37 N2 O6 P S -","- C50 H74 N4 O12 P2 S2 -","2","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0519","0.0417","","","0.1033","0.1105","","","","","","1.029","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247139","10.258","0.0005","17.1642","0.0005","14.6705","0.0004","90","","90.482","0.003","90","","2582.95","0.16","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H35 N2 O6 P S -","- C24 H35 N2 O6 P S -","- C96 H140 N8 O24 P4 S4 -","4","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.1065","0.0782","","","0.2331","0.291","","","","","","1.107","","","","has coordinates","285432","2023-08-03","00:00:27",""
"7247140","11.3325","0.0001","14.4994","0.0002","16.6241","0.0002","90","","93.009","0.001","90","","2727.81","0.06","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H39 N2 O6 P S -","- C24 H39 N2 O6 P S -","- C96 H156 N8 O24 P4 S4 -","4","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0574","0.0425","","","0.1002","0.1088","","","","","","1.043","","","","has coordinates","285432","2023-08-03","00:00:27",""
"7247141","8.8287","0.0004","10.6334","0.0006","14.2157","0.0007","109.022","0.005","90.103","0.004","99.548","0.004","1241.97","0.12","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H35 N2 O6 P S -","- C21 H35 N2 O6 P S -","- C42 H70 N4 O12 P2 S2 -","2","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0603","0.0431","","","0.0934","0.1023","","","","","","1.024","","","","has coordinates","285432","2023-08-03","00:00:27",""
"7247142","9.3831","0.0003","26.8231","0.0006","11.5306","0.0003","90","","107.972","0.003","90","","2760.47","0.14","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H37 N2 O6 P S -","- C25 H37 N2 O6 P S -","- C100 H148 N8 O24 P4 S4 -","4","1","","Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate","α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00286A","","","0.71073","MoKα","","0.0632","0.0464","","","0.1011","0.111","","","","","","1.061","","","","has coordinates,has disorder","285432","2023-08-03","00:00:27",""
"7247382","9.0998","0.0001","18.2094","0.0004","19.584","0.0004","90","","90.433","0.002","90","","3245.01","0.1","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C60 H60 Cl12 Cu2 N4 O4 -","- C60 H60 Cl12 Cu2 N4 O4 -","- C120 H120 Cl24 Cu4 N8 O8 -","2","0.5","","Kazimir, Aleksandr; Schwarze, Benedikt; Lönnecke, Peter; Jelača, Sanja; Mijatovic, Sanja; Maksimovic-Ivanic, Danijela; Hey-Hawkins, Evamarie","Exploring the Potential of Tamoxifen-based Copper(II) Dichloride in Breast Cancer Therapy","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00344B","","","0.71073","MoKα","","0.0787","0.0545","","","0.1344","0.1484","","","","","","1.029","","","","has coordinates,has disorder","286314","2023-09-12","23:52:53",""
"7247414","14.3474","0.0005","4.428","0.0001","14.8423","0.0005","90","","109.905","0.001","90","","886.6","0.05","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C20 H21 F O5 -","- C20 H21 F O5 -","- C40 H42 F2 O10 -","2","1","","Huo, Zhipeng; Min, Delin; Zhang, Shijie; Tang, Mei-Lin; Sun, Xun","Discovery of Novel Tubulin CBSI (R)-9k from Indanone Scaffold for the Treatment of Colorectal Cancer","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00337J","","","1.54178","CuKα","","0.0356","0.032","","","0.0844","0.0872","","","","","","1.078","","","","has coordinates","286368","2023-09-16","23:35:33",""
"7247570","5.7122","0.0002","9.2022","0.0003","12.6766","0.0004","73.094","0.003","82.925","0.003","72.866","0.003","608.74","0.04","93","2","93","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H13 F O2 -","- C15 H13 F O2 -","- C30 H26 F2 O4 -","2","1","","Uchiyama, Hiromasa; Ban, Kazuho; Nozaki, Shiho; Ikeda, Yui; Ishimoto, Takayoshi; Fujioka, Hiroyoshi; Kamiya, Mako; Amari, Ryugo; Tsujino, Hirofumi; Arai, Masayoshi; Yamazoe, Sachi; Maekawa, Keiko; Kato, Takuma; Doi, Mitsunobu; Kadota, Kazunori; Tozuka, Yuichi; Tomita, Naohito; Sajiki, Hironao; Akai, Shuji; Sawama, Yoshinari","Impact of multiple H/D replacements on the physicochemical properties of flurbiprofen","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00357D","","","1.54184","CuKα","","0.0489","0.0481","","","0.1282","0.1288","","","","","","1.046","","","","has coordinates","287083","2023-10-24","00:13:16",""
"7247571","5.712","0.0002","9.161","0.0003","12.6671","0.0005","73.27","0.003","82.917","0.003","72.913","0.003","606.22","0.04","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H5 D8 F O2 -","- C15 H5 D8 F O2 -","- C30 H10 D16 F2 O4 -","2","1","","Uchiyama, Hiromasa; Ban, Kazuho; Nozaki, Shiho; Ikeda, Yui; Ishimoto, Takayoshi; Fujioka, Hiroyoshi; Kamiya, Mako; Amari, Ryugo; Tsujino, Hirofumi; Arai, Masayoshi; Yamazoe, Sachi; Maekawa, Keiko; Kato, Takuma; Doi, Mitsunobu; Kadota, Kazunori; Tozuka, Yuichi; Tomita, Naohito; Sajiki, Hironao; Akai, Shuji; Sawama, Yoshinari","Impact of multiple H/D replacements on the physicochemical properties of flurbiprofen","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00357D","","","1.54184","CuKα","","0.0548","0.0544","","","0.1539","0.1542","","","","","","1.066","","","","has coordinates","287083","2023-10-24","00:13:17",""
"7247830","9.0933","0.0012","16.561","0.003","19.628","0.004","90","","90","","90","","2955.9","0.9","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C33 H36 N2 O4 -","- C33 H36 N2 O4 -","- C132 H144 N8 O16 -","4","1","","Hernández-Vázquez, Eduardo; Martínez-Caballero, Siseth; Aldana-Torres, Diana; Estrada-Soto, Samuel; Nieto-Camacho, Antonio","Discovery of phenolic 2-arylidene-isoquinolinones with antioxidant and α-glucosidase inhibition dual action.","RSC Medicinal Chemistry","2023","","","","","10.1039/D3MD00585B","","","1.54178","CuKα","","0.0596","0.0527","","","0.1418","0.1505","","","","","","1.073","","","","has coordinates,has disorder","288027","2023-12-05","00:57:32",""
"7247985","7.6256","0.0006","28.525","0.002","14.6246","0.0011","90","","102.751","0.004","90","","3102.7","0.4","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C35.5 H40 Cl N O6 -","- C35.5 H40 Cl N O6 -","- C142 H160 Cl4 N4 O24 -","4","2","","Hobson, Adrian D.; Zhu, Haizhong; Qiu, Wei; Judge, Russell; Longenecker, Kenton","Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties","RSC Medicinal Chemistry","2024","","","","","10.1039/D3MD00540B","","","1.54178","CuKα","","0.0454","0.0411","","","0.0987","0.1013","","","","","","1.052","","","","has coordinates","288993","2024-01-10","00:52:02",""
"7248059","25.8739","0.0006","9.36039","0.00017","14.3273","0.0003","90","","94.12","0.002","90","","3460.96","0.13","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C16 H15 Cl N4 O3 S2 -","- C16 H15 Cl N4 O3 S2 -","- C128 H120 Cl8 N32 O24 S16 -","8","1","","Krishna Rao, Vajja; Paul, Subarno; Gulkis, Mitchell; Shen, Zhihang; Nair, Haritha; Singh, Amandeep; Li, Chenglong; Sharma, Arun K.; Çağlayan, Melike; Das, Chinmay; Das, Biswajit; Kundu, Chanakya Nath; Narayan, Satya; Guchhait, Sankar Kumar","Molecular Editing of NSC-666719 Enabling Discovery of benzodithiazinedioxide-guanidines as Anticancer Agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D3MD00648D","","","0.71073","MoKα","","0.0435","0.0357","","","0.0888","0.0944","","","","","","1.094","","","","has coordinates","289223","2024-01-31","01:14:14",""
"7248199","17.8664","0.0014","8.2689","0.0005","13.0861","0.0008","90","","99.896","0.006","90","","1904.5","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 N2 Ni O2 -","- C24 H18 N2 Ni O2 -","- C96 H72 N8 Ni4 O8 -","4","1","","Singh, Simranjeet; Choudhary, Mukesh","Unusual Ni⋯Ni interaction in Ni(ii) complexes as potential inhibitors for the development of new anti-SARS-CoV-2 Omicron drugs","RSC Medicinal Chemistry","2024","","","","","10.1039/D3MD00601H","","","0.71073","MoKα","","0.0566","0.0468","","","0.1163","0.14","","","","","","1.08","","","","has coordinates","289899","2024-02-21","01:16:25",""
"7248200","8.243","0.004","13.068","0.003","17.906","0.005","99.85","0.02","92.64","0.08","93.66","0.07","1893.3","1.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H18 N2 Ni O2 -","- C24 H18 N2 Ni O2 -","- C96 H72 N8 Ni4 O8 -","4","2","","Singh, Simranjeet; Choudhary, Mukesh","Unusual Ni⋯Ni interaction in Ni(ii) complexes as potential inhibitors for the development of new anti-SARS-CoV-2 Omicron drugs","RSC Medicinal Chemistry","2024","","","","","10.1039/D3MD00601H","","","0.71073","MoKα","","0.0754","0.0454","","","0.1046","0.1276","","","","","","1.076","","","","has coordinates","289899","2024-02-21","01:16:26",""
"7248303","13.8332","0.001","17.6483","0.0014","27.905","0.002","90","","99.303","0.004","90","","6722.9","0.9","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C57 H47 Cl15 Cu2 N6 O8 -","- C57 H47 Cl15 Cu2 N6 O8 -","- C228 H188 Cl60 Cu8 N24 O32 -","4","1","","Marner, Michael; Kulhanek, Niclas; Eichberg, Johanna; Hardes, Kornelia; Dal-Molin, Michael; Rybniker, Jan; Kirchner, Michael; Schäberle, Till; Goettlich, Richard","Design, synthesis and antimycobacterial activity of Imidazo[1,5-a]quinolines and their Zinc-complexes","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00086B","","","0.71073","MoKα","","0.0935","0.0803","","","0.1841","0.1919","","","","","","1.156","","","","has coordinates,has disorder","290471","2024-03-13","01:12:27",""
"7248304","14.645","0.0018","20.687","0.003","15.733","0.002","90","","114.91","0.006","90","","4323.1","1","125","2","125","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C93 H72 Cl12 Fe4 N12 -","- C93 H72 Cl12 Fe4 N12 -","- C186 H144 Cl24 Fe8 N24 -","2","1","","Marner, Michael; Kulhanek, Niclas; Eichberg, Johanna; Hardes, Kornelia; Dal-Molin, Michael; Rybniker, Jan; Kirchner, Michael; Schäberle, Till; Goettlich, Richard","Design, synthesis and antimycobacterial activity of Imidazo[1,5-a]quinolines and their Zinc-complexes","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00086B","","","0.71073","MoKα","","0.0488","0.0457","","","0.1213","0.1234","","","","","","1.023","","","","has coordinates,has disorder","290471","2024-03-13","01:12:28",""
"7248305","11.4375","0.0011","12.7938","0.0011","17.4125","0.0014","72.831","0.003","71.099","0.003","79.124","0.004","2290.9","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C24 H21 Cl2 N3 O S Zn -","- C24 H21 Cl2 N3 O S Zn -","- C96 H84 Cl8 N12 O4 S4 Zn4 -","4","2","","Marner, Michael; Kulhanek, Niclas; Eichberg, Johanna; Hardes, Kornelia; Dal-Molin, Michael; Rybniker, Jan; Kirchner, Michael; Schäberle, Till; Goettlich, Richard","Design, synthesis and antimycobacterial activity of Imidazo[1,5-a]quinolines and their Zinc-complexes","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00086B","","","0.71073","MoKα","","0.0472","0.0352","","","0.0851","0.0926","","","","","","1.035","","","","has coordinates","290471","2024-03-13","01:12:28",""
"7248317","12.9756","0.0011","7.1286","0.0006","22.9309","0.0019","90","","90","","90","","2121.1","0.3","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H11 N O2 Se -","- C11 H11 N O2 Se -","- C88 H88 N8 O16 Se8 -","8","1","","Crocetti, Letizia; Catarzi, Francesca; Giovannoni, Maria Paola; Vergelli, Claudia; Bartolucci, Gianluca; Pallecchi, Marco; Paoli, Paola; Rossi, Patrizia; Lippi, Martina; Schepetkin, Igor A.; Quinn, Mark T.; Guerrini, Gabriella","Ebselen analogues with dual human neutrophil elastase (HNE) inhibitory and antiradical activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D3MD00736G","","","1.54178","CuKα","","0.0461","0.0451","","","0.1271","0.1274","","","","","","1.139","","","","has coordinates","290540","2024-03-20","01:02:15",""
"7248318","11.0854","0.0002","12.6784","0.0002","15.9392","0.0003","90","","90","","90","","2240.18","0.07","100","2","100.01","0.1","","","","","","","","7","P b c a","-P 2ac 2ab","61","","5,7-difluoro-6-mercapto-1,1-dimethylbenzo[c][1,2,5]oxasilaborol-3(1H)-ol","","- C8 H10 B F O2 S Si -","- C8 H10 B F O2 S Si -","- C64 H80 B8 F8 O16 S8 Si8 -","8","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0329","0.0304","","","0.0892","0.0905","","","","","","1.075","","","","has coordinates","290568","2024-03-21","00:58:26",""
"7248319","7.2662","0.0001","10.2301","0.0001","18.6721","0.0003","90","","90","","90","","1387.97","0.03","100","2","100","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1,2-bis(4-bromo-2,6-difluorophenyl)disulfane","","- C12 H4 Br2 F4 S2 -","- C12 H4 Br2 F4 S2 -","- C48 H16 Br8 F16 S8 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0126","0.0125","","","0.0315","0.0316","","","","","","1.12","","","","has coordinates","290568","2024-03-21","00:58:28",""
"7248320","14.4495","0.0002","7.5081","0.0001","13.634","0.0002","90","","90","","90","","1479.13","0.04","100","1","100","0.1","","","","","","","","5","P c c n","-P 2ab 2ac","56","","bis((4-bromo-2,6-difluorophenyl)thio)methane","","- C13 H6 Br2 F4 S2 -","- C13 H6 Br2 F4 S2 -","- C52 H24 Br8 F16 S8 -","4","0.5","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0211","0.0209","","","0.0543","0.0544","","","","","","1.112","","","","has coordinates","290568","2024-03-21","00:58:28",""
"7248321","11.9609","0.0002","6.7922","0.0001","25.2398","0.0003","90","","102.88","0.001","90","","1998.91","0.05","100","2","100.01","0.1","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)-1-(4-fluorophenyl)pyrrolidine-2,5-dione","","- C18 H15 B F3 N O4 S Si -","- C18 H15 B F3 N O4 S Si -","- C72 H60 B4 F12 N4 O16 S4 Si4 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0267","0.0252","","","0.0692","0.0707","","","","","","1.044","","","","has coordinates","290568","2024-03-21","00:58:29",""
"7248322","8.7169","0.0003","7.4368","0.0003","10.3692","0.0003","90","","103.038","0.003","90","","654.86","0.04","100","2","100.01","0.1","","","","","","","","8","P 1 m 1","P -2y","6","","3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)propanenitrile","","- C11 H12 B F2 N O2 S Si -","- C11 H12 B F2 N O2 S Si -","- C22 H24 B2 F4 N2 O4 S2 Si2 -","2","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0497","0.0471","","","0.1168","0.1195","","","","","","1.082","","","","has coordinates","290568","2024-03-21","00:58:29",""
"7248323","26.9983","0.0014","8.387","0.0001","16.1371","0.0005","90","","119.051","0.005","90","","3194.3","0.3","100","2","100","0.1","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)pyrrolidine-2,5-dione","","- C12 H14 B F2 N O5 S Si -","- C12 H14 B F2 N O5 S Si -","- C96 H112 B8 F16 N8 O40 S8 Si8 -","8","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0298","0.0283","","","0.0745","0.0757","","","","","","1.04","","","","has coordinates","290568","2024-03-21","00:58:30",""
"7248324","12.2732","0.0003","10.004","0.0001","11.996","0.0003","90","","119.008","0.003","90","","1288.11","0.06","100","2","99.99","0.1","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 B Cl F2 O4 S Si -","- C8 H8 B Cl F2 O4 S Si -","- C32 H32 B4 Cl4 F8 O16 S4 Si4 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0253","0.0238","","","0.0655","0.0668","","","","","","1.075","","","","has coordinates","290568","2024-03-21","00:58:30",""
"7248325","13.0595","0.0014","7.3061","0.0007","18.839","0.003","90","","91.507","0.016","90","","1796.9","0.4","100","2","100","0.1","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","S-(5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl) O,O-diethyl phosphorothioate","","- C12 H18 B F2 O5 P S Si -","- C12 H18 B F2 O5 P S Si -","- C48 H72 B4 F8 O20 P4 S4 Si4 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.06","0.0483","","","0.1227","0.1354","","","","","","1.019","","","","has coordinates","290568","2024-03-21","00:58:30",""
"7248326","8.6314","0.0004","10.5815","0.0004","20.2719","0.001","80.173","0.004","80.3","0.004","82.873","0.004","1789.57","0.14","100","2","100.01","0.1","","","","","","","","8","P -1","-P 1","2","","3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)-N-(5-methylisoxazol-3-yl)propanamide","","- C15 H17 B F2 N2 O4 S Si -","- C15 H17 B F2 N2 O4 S Si -","- C60 H68 B4 F8 N8 O16 S4 Si4 -","4","2","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0578","0.0459","","","0.1163","0.1243","","","","","","1.057","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248327","6.8604","0.0004","9.1623","0.0004","11.9467","0.0005","101.758","0.004","103.715","0.004","105.684","0.004","672.94","0.06","100","2","100","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C11 H14 B F O3 S Si -","- C11 H14 B F O3 S Si -","- C22 H28 B2 F2 O6 S2 Si2 -","2","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.1137","0.1077","","","0.317","0.325","","","","","","1.451","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248328","6.526","0.0005","10.55","0.0005","13.1827","0.0007","101.774","0.004","90.259","0.005","106.776","0.006","848.76","0.09","100","2","100.01","0.1","","","","","","","","8","P -1","-P 1","2","","7-fluoro-N-(4-fluorophenyl)-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborole-6-sulfonamide","","- C14 H13 B F3 N O4 S Si -","- C14 H13 B F3 N O4 S Si -","- C28 H26 B2 F6 N2 O8 S2 Si2 -","2","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","0.71073","MoKα","","0.0641","0.0451","","","0.0937","0.106","","","","","","1.014","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248329","11.9955","0.0004","6.7688","0.0002","24.8601","0.0007","90","","102.673","0.003","90","","1969.34","0.11","100","2","100","0.1","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","3-((7-fluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)-1-(4-fluorophenyl)pyrrolidine-2,5-dione","","- C18 H16 B F2 N O4 S Si -","- C18 H16 B F2 N O4 S Si -","- C72 H64 B4 F8 N4 O16 S4 Si4 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.0565","0.0374","","","0.0855","0.0948","","","","","","1","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248330","10.3865","0.0004","16.0059","0.0005","10.0154","0.0004","90","","113.281","0.004","90","","1529.44","0.11","100","2","100.01","0.1","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","7-fluoro-1,1-dimethyl-6-(morpholinosulfonyl)benzo[c][1,2,5]oxasilaborol-3(1H)-ol","","- C12 H16 B F2 N O5 S Si -","- C12 H16 B F2 N O5 S Si -","- C48 H64 B4 F8 N4 O20 S4 Si4 -","4","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.033","0.0308","","","0.0817","0.084","","","","","","1.07","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248331","9.4513","0.0004","9.8968","0.0004","12.2922","0.0006","91.269","0.004","112.587","0.004","118.044","0.004","907.49","0.09","100","2","100.01","0.13","","","","","","","","7","P -1","-P 1","2","","5,7-difluoro-1,1-dimethyl-6-((2-(phenylsulfonyl)ethyl)thio)benzo[c][1,2,5]oxasilaborol-3(1H)-ol","","- C16 H17 B F2 O4 S2 Si -","- C16 H17 B F2 O4 S2 Si -","- C32 H34 B2 F4 O8 S4 Si2 -","2","1","","Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz","Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00061G","","x-ray","1.54184","CuKα","","0.029","0.0273","","","0.0735","0.0769","","","","","","0.986","","","","has coordinates","290568","2024-03-21","00:58:31",""
"7248496","12.19","0.0006","33.234","0.0016","16.193","0.0008","90","","93.071","0.001","90","","6550.7","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(10H-phenothiazin-2-yl)(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone","","- C26 H17.67 N3 O1.33 S -","- C26 H17.6667 N3 O1.33333 S -","- C312 H212 N36 O16 S12 -","12","3","","Bhakta, Avijit; Mukhtar, Sayeed; Anwar, Saleha; Haider, Shaista; Alahmdi, Mohammed Issa; Parveen, Humaira; Alsharif, Meshari A.; Wani, Mohmmad Younus; Chakrabarty, Anindita; Hassan, Md. Imtaiyaz; Ahmed, Naseem","Design, synthesis, molecular docking and anti-proliferative activity of novel phenothiazine containing imidazo[1,2-a]pyridine derivatives against MARK4 protein","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00059E","","","0.71073","MoKα","","0.0825","0.0546","","","0.122","0.1343","","","","","","1.031","","","","has coordinates","291303","2024-04-20","01:01:40",""
"7248594","5.5158","0.0006","9.1291","0.0009","19.1868","0.0019","90","","94.815","0.009","90","","962.73","0.17","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 D16 O8 Se4 -","- C12 H4 D16 O8 Se4 -","- C24 H8 D32 O16 Se8 -","2","0.25","","Gandhi, Vishwa V.; Pal, Manoj Kumar; Singh, Beena G.; Das, Ram P.; Wadawale, A. P.; Dey, Sandip; Kunwar, Amit","Deuterium labeling improves the therapeutic index of 3,3′-diselenodipropionic acid as anticancer agent: Insights from redox reactions","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00105B","","x-ray","0.71073","MoKα","","0.1183","0.0917","","","0.247","0.2572","","","","","","1.127","","","","has coordinates","291746","2024-05-07","00:00:24",""
"7248681","10.979","0.0002","30.0354","0.0005","9.7195","0.0002","90","","90","","90","","3205.09","0.1","140.01","0.1","140.01","0.1","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C26 H29 Cl2 F13 N2 O4 -","- C26 H29 Cl2 F13 N2 O4 -","- C104 H116 Cl8 F52 N8 O16 -","4","1","","Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph","New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00211C","","x-ray","1.54184","CuKα","","0.0426","0.037","","","0.0912","0.0961","","","","","","1.026","","","","has coordinates","292023","2024-05-24","23:54:34",""
"7248682","22.4357","0.0014","5.2436","0.0003","27.9895","0.0018","90","","96.882","0.006","90","","3269.1","0.3","99.99","0.1","99.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C25 H25 Cl3 F17 N3 O2 -","- C25 H25 Cl3 F17 N3 O2 -","- C100 H100 Cl12 F68 N12 O8 -","4","1","","Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph","New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00211C","","x-ray","1.54184","CuKα","","0.2102","0.1769","","","0.4322","0.4649","","","","","","1.83","","","","has coordinates","292023","2024-05-24","23:54:35",""
"7248683","11.0351","0.0003","32.0681","0.0009","9.7587","0.0002","90","","90","","90","","3453.36","0.15","140","0.1","140","0.1","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C28 H29 Cl2 F17 N2 O4 -","- C28 H29 Cl2 F17 N2 O4 -","- C112 H116 Cl8 F68 N8 O16 -","4","1","","Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph","New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00211C","","x-ray","1.54184","CuKα","","0.0443","0.0391","","","0.1015","0.1062","","","","","","1.04","","","","has coordinates","292023","2024-05-24","23:54:35",""
"7248684","10.9654","0.0012","34.582","0.006","9.7715","0.0013","90","","90","","90","","3705.4","0.9","140","0.1","140","0.1","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C30 H29 Cl2 F21 N2 O4 -","- C30 H29 Cl2 F21 N2 O4 -","- C120 H116 Cl8 F84 N8 O16 -","4","1","","Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph","New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00211C","","x-ray","1.54184","CuKα","","0.2309","0.1547","","","0.3789","0.4328","","","","","","1.212","","","","has coordinates,has disorder","292023","2024-05-24","23:54:35",""
"7248982","8.7742","0.0009","9.1629","0.0009","10.6026","0.001","86.044","0.008","88.978","0.008","65.694","0.009","774.96","0.14","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-methoxy-6,6-dimethyl-2-(4-nitrophenyl)-3,5,6,7-tetrahydro-4H-benzo[d]imidazol-4-one","","- C16 H17 N3 O4 -","- C16 H17 N3 O4 -","- C32 H34 N6 O8 -","2","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.0513","0.0399","","","0.1072","0.1137","","","","","","1.046","","","","has coordinates","293315","2024-07-09","00:04:58",""
"7248983","5.826","0.0013","25.78","0.003","11.897","0.003","90","","122.66","0.03","90","","1504.3","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H15 F3 N2 O2 -","- C16 H15 F3 N2 O2 -","- C64 H60 F12 N8 O8 -","4","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.1079","0.0836","","","0.2347","0.2493","","","","","","1.058","","","","has coordinates,has disorder","293315","2024-07-09","00:04:59",""
"7248984","6.2902","0.0006","7.3546","0.0007","12.9978","0.0011","85.35","0.007","88.976","0.007","83.526","0.007","595.48","0.1","295","4","295","4","","","","","","","","4","P -1","-P 1","2","","1-(1-hydroxy-4-methyl-2-(4-nitrophenyl)-4,5-dihydro-1H-imidazol-5-yl)ethan-1-one","","- C12 H11 N3 O4 -","- C12 H11 N3 O4 -","- C24 H22 N6 O8 -","2","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.0721","0.0488","","","0.1286","0.1401","","","","","","1.028","","","","has coordinates","293315","2024-07-09","00:04:59",""
"7248985","15.723","0.0016","14.3769","0.0009","23.665","0.002","90","","105.339","0.01","90","","5158.9","0.8","295","4","295","4","","","","","","","","5","I 1 a 1","I -2ya","9","","1-(1-hydroxy-4-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-5-yl)ethan-1-one 4-acetyl-5-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazole 3-oxide","","- C13 H11 F3 N2 O2 -","- C13 H11 F3 N2 O2 -","- C208 H176 F48 N32 O32 -","16","4","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.0993","0.0515","","","0.1119","0.1299","","","","","","1.001","","","","has coordinates,has disorder","293315","2024-07-09","00:04:59",""
"7248986","9.7912","0.0006","11.5563","0.0009","12.0456","0.0008","91.342","0.006","101.399","0.005","97.183","0.006","1323.97","0.16","295","4","295","4","","","","","","","","5","P -1","-P 1","2","","1-(1-hydroxy-4-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-5-yl)ethan-1-one 4-acetyl-5-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazole 3-oxide hydrate","","- C26 H24 F6 N4 O5 -","- C26 H24 F6 N4 O5 -","- C52 H48 F12 N8 O10 -","2","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.074","0.0559","","","0.1513","0.1629","","","","","","1.057","","","","has coordinates,has disorder","293315","2024-07-09","00:05:00",""
"7248987","13.6508","0.0011","6.936","0.0008","12.6244","0.0012","90","","93.35","0.008","90","","1193.3","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-(5-acetyl-1-hydroxy-4-methyl-1H-imidazol-2-yl)benzonitrile","","- C13 H11 N3 O2 -","- C13 H11 N3 O2 -","- C52 H44 N12 O8 -","4","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.0745","0.0484","","","0.1284","0.1411","","","","","","1.045","","","","has coordinates","293315","2024-07-09","00:05:00",""
"7248988","5.7707","0.0009","24.525","0.003","10.1461","0.0017","90","","93.696","0.017","90","","1433","0.4","298","4","298","4","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-benzo[d]imidazole 3-oxide","","- C16 H15 N3 O2 -","- C16 H15 N3 O2 -","- C64 H60 N12 O8 -","4","1","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.1159","0.059","","","0.1405","0.1615","","","","","","1.039","","","","has coordinates","293315","2024-07-09","00:05:00",""
"7248989","9.339","0.002","13.222","0.002","18.311","0.004","78.539","0.016","77.793","0.019","77.049","0.017","2126.4","0.8","295","4","295","4","","","","","","","","5","P -1","-P 1","2","","3-((2-bromobenzyl)oxy)-6,6-dimethyl-2-(4-nitrophenyl)-3,5,6,7-tetrahydro-4H-benzo[d]imidazol-4-one","","- C22 H20 Br N3 O4 -","- C22 H20 Br N3 O4 -","- C88 H80 Br4 N12 O16 -","4","2","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.2227","0.0895","","","0.2353","0.2957","","","","","","1.018","","","","has coordinates","293315","2024-07-09","00:05:01",""
"7249040","21.2502","0.0009","5.9304","0.0002","13.1767","0.0005","90","","105.031","0.002","90","","1603.74","0.11","297","2","297.43","","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C20 H15 Fe N3 O -","- C20 H15 Fe N3 O -","- C80 H60 Fe4 N12 O4 -","4","2","","Das, Rudradip; Chatterjee, Deep Rohan; Kapoor, Saumya; Vyas, Het; Shard, Amit","Novel Sulfonamides Unveiled as Potent Anti-Lung Cancer Agents via Tumor Pyruvate Kinase M2 Activation","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00367E","","","0.71073","MoKα","","0.0479","0.0434","","","0.1112","0.1149","","","","","","1.0439","","","","has coordinates","293377","2024-07-12","00:00:47",""
"7249041","11.1512","0.0004","11.4201","0.0005","27.4907","0.0013","90","","90","","90","","3500.9","0.3","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H37 N5 O5 -","- C41 H37 N5 O5 -","- C164 H148 N20 O20 -","4","1","","Islam, Mohammad Shahidul; Al-Jassas, Refaah Mousa; Al-Majid, Abdullah Mohammed; Haukka, Matti; Nafie, Mohamed S.; Abu-Serie, Marwa M; Teleb, Mohamed; El-Yazbi, Amira Fawzy; Alayyaf, Abdul Majeed Abdullah; Barakat, Assem; Shaaban, Marwa","Exploiting spirooxindoles for dual DNA targeting/CDK2 inhibition and simultaneous mitigation of oxidative stress towards selective NSCLC therapy; Synthesis, evaluation, and molecular modelling studies","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00337C","","","1.54184","CuKα","","0.0951","0.0552","","","0.1225","0.1476","","","","","","1.052","","","","has coordinates","293378","2024-07-12","00:01:03",""
"7249054","11.1186","0.0011","33.698","0.004","3.8243","0.0004","90","","90","","90","","1432.9","0.3","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C20 H13 N O2 -","- C20 H13 N O2 -","- C80 H52 N4 O8 -","4","1","","Ballarin, Giovanna; Biasiotto, Maddalena; Reisbitzer, Annika; Hegels, Marlen; Bolte, Michael; Krauß, Sybille; Berdnikova, Daria V.","A novel aurone RNA CAG binder inhibits the Huntingtin RNA–protein interaction","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00403E","","","0.71073","MoKα","","0.2692","0.1555","","","0.2843","0.3433","","","","","","1.227","","","","has coordinates","293454","2024-07-17","23:57:43",""
"7249055","8.6748","0.0008","16.7658","0.0012","11.7777","0.0011","90","","98.695","0.008","90","","1693.3","0.3","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H21 N O3 -","- C20 H21 N O3 -","- C80 H84 N4 O12 -","4","1","","Ballarin, Giovanna; Biasiotto, Maddalena; Reisbitzer, Annika; Hegels, Marlen; Bolte, Michael; Krauß, Sybille; Berdnikova, Daria V.","A novel aurone RNA CAG binder inhibits the Huntingtin RNA–protein interaction","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00403E","","","0.71073","MoKα","","0.133","0.0979","","","0.1466","0.1567","","","","","","1.392","","","","has coordinates","293454","2024-07-17","23:57:44",""
"7249076","13.0154","0.0005","6.8065","0.0002","20.5824","0.0006","90","","105.985","0.003","90","","1752.88","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H17 N5 O3 -","- C18 H17 N5 O3 -","- C72 H68 N20 O12 -","4","1","","Deb, Mousumi; Singh, Hoshiyar; Manhas, Diksha; Nandi, Utpal; Guru, Santosh Kumar; Das, Parthasarathi","Development of di-arylated 1,2,4-triazole-based derivatives as therapeutic agents against breast cancer: synthesis and biological evaluation","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00285G","","x-ray","0.71073","MoKα","","0.0897","0.048","","","0.0999","0.1128","","","","","","0.931","","","","has coordinates","293501","2024-07-22","23:57:53",""
"7249148","10.27","0.002","10.497","0.002","13.887","0.003","73.266","0.007","81.446","0.007","85.763","0.006","1417","0.5","299.18","","299.18","","","","","","","","","6","P -1","-P 1","2","","","","- C22.4 H19.8 Cl N4 O4.2 S3 -","- C20 H15 Cl N4 O3 S3 -","- C40 H30 Cl2 N8 O6 S6 -","2","1","","Maji, Avik; Himaja, Ambati; Nikhitha, Sripathi; Rana, Soumitra; Paul, Abhik; Samanta, Ajeya; Shee, Uday; Mukhopadhyay, Chhanda; Ghosh, Balaram; Maity, Tapan Kumar","Synthesis and antiproliferative potency of 1,3,4-thiadiazole and 1,3-thiazolidine-4-one based new binary heterocyclic molecules: in vitro cell-based anticancer studies","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00279B","","","0.71073","MoKα","","0.0654","0.0514","","","0.1523","0.1688","","","","","","1.019","","","","has coordinates","293610","2024-08-01","00:07:22",""
"7249149","10.146","0.002","17.022","0.005","15.237","0.004","90","","101.398","0.007","90","","2579.6","1.1","298.95","","298.95","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 Cl2 N4 O3 S4 -","- C19 H12 Cl2 N4 O2 S3 -","- C76 H48 Cl8 N16 O8 S12 -","4","1","","Maji, Avik; Himaja, Ambati; Nikhitha, Sripathi; Rana, Soumitra; Paul, Abhik; Samanta, Ajeya; Shee, Uday; Mukhopadhyay, Chhanda; Ghosh, Balaram; Maity, Tapan Kumar","Synthesis and antiproliferative potency of 1,3,4-thiadiazole and 1,3-thiazolidine-4-one based new binary heterocyclic molecules: in vitro cell-based anticancer studies","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00279B","","","0.71073","MoKα","","0.11","0.058","","","0.1533","0.1938","","","","","","1.026","","","","has coordinates","293610","2024-08-01","00:07:24",""
"7249150","8.7426","0.0003","8.8249","0.0003","15.7395","0.0005","90","","90","","90","","1214.34","0.07","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C8 H11 F3 N2 O5 S -","- C8 H11 F3 N2 O5 S -","- C32 H44 F12 N8 O20 S4 -","4","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0304","0.0266","","","0.0695","0.0711","","","","","","1.035","","","","has coordinates","293611","2024-08-01","00:08:27",""
"7249151","20.6354","0.0011","6.9529","0.0003","31.3133","0.0017","90","","108.983","0.006","90","","4248.4","0.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C15 H20 Au F3 N4 O7 S -","- C15 H20 Au F3 N4 O7 S -","- C120 H160 Au8 F24 N32 O56 S8 -","8","2","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0848","0.0618","","","0.1143","0.1211","","","","","","1.049","","","","has coordinates","293611","2024-08-01","00:08:28",""
"7249152","8.1082","0.0007","8.1979","0.001","9.6164","0.0011","79.2","0.01","88.373","0.008","66.083","0.01","573.16","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H13 B F4 N2 O2 -","- C8 H13 B F4 N2 O2 -","- C16 H26 B2 F8 N4 O4 -","2","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","1.54184","CuKα","","0.1366","0.102","","","0.2657","0.2979","","","","","","1.102","","","","has coordinates","293611","2024-08-01","00:08:28",""
"7249153","8.21","0.0002","11.0977","0.0002","19.0738","0.0005","90","","98.627","0.002","90","","1718.19","0.07","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 Au Cl6 D N2 O2 -","- C9 H12 Au Cl6 D N2 O2 -","- C36 H48 Au4 Cl24 D4 N8 O8 -","4","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0601","0.0344","","","0.0614","0.0676","","","","","","1.024","","","","has coordinates","293611","2024-08-01","00:08:29",""
"7249154","17.5275","0.0004","7.06271","0.00017","17.9398","0.0004","90","","96.314","0.002","90","","2207.33","0.09","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H12 Au Cl N2 O2 -","- C8 H12 Au Cl N2 O2 -","- C64 H96 Au8 Cl8 N16 O16 -","8","2","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0405","0.0262","","","0.0435","0.046","","","","","","1.022","","","","has coordinates","293611","2024-08-01","00:08:29",""
"7249155","9.8429","0.0001","10.4605","0.0001","12.6806","0.0002","82.846","0.001","85.097","0.001","65.348","0.001","1176.57","0.03","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C15 H20 Au Cl2 F3 N4 O7 S -","- C15 H20 Au Cl2 F3 N4 O7 S -","- C30 H40 Au2 Cl4 F6 N8 O14 S2 -","2","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0889","0.0718","","","0.201","0.2122","","","","","","1.055","","","","has coordinates","293611","2024-08-01","00:08:29",""
"7249156","7.02","0.0006","10.3525","0.001","15.2507","0.0017","86.57","0.008","79.101","0.009","76.542","0.008","1058.32","0.19","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C16 H24 Au B F4 N4 O4 -","- C16 H24 Au B F4 N4 O4 -","- C32 H48 Au2 B2 F8 N8 O8 -","2","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","1.54184","CuKα","","0.1674","0.1326","","","0.3468","0.3902","","","","","","1.613","","","","has coordinates,has disorder","293611","2024-08-01","00:08:30",""
"7249157","10.7651","0.0002","10.9548","0.0002","11.9269","0.0002","66.2328","0.0018","83.8452","0.0016","62.158","0.002","1132.52","0.05","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C6 H8 Au Cl3 N2 O2 -","- C6 H8 Au Cl3 N2 O2 -","- C24 H32 Au4 Cl12 N8 O8 -","4","2","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0395","0.0267","","","0.0652","0.0688","","","","","","1.078","","","","has coordinates","293611","2024-08-01","00:08:30",""
"7249158","7.68619","0.00011","17.2395","0.0003","15.2298","0.0002","90","","92.2421","0.0014","90","","2016.5","0.05","109","2","109","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C7 H10 Au Cl N2 O2 -","- C7 H10 Au Cl N2 O2 -","- C56 H80 Au8 Cl8 N16 O16 -","8","2","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.0403","0.027","","","0.0609","0.0641","","","","","","1.066","","","","has coordinates","293611","2024-08-01","00:08:30",""
"7249159","10.9098","0.0004","11.4446","0.0004","21.1235","0.0004","104.139","0.002","92.906","0.002","107.309","0.003","2419.95","0.14","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C16 H24 Au B Cl2 F4 N4 O4 -","- C16 H24 Au B Cl2 F4 N4 O4 -","- C64 H96 Au4 B4 Cl8 F16 N16 O16 -","4","2","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","1.54184","CuKα","","0.0396","0.0371","","","0.1176","0.12","","","","","","1.142","","","","has coordinates,has disorder","293611","2024-08-01","00:08:30",""
"7249160","7.9945","0.0002","10.9103","0.0002","19.0105","0.0004","90","","100.267","0.002","90","","1631.59","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H11 Au Cl6 N2 O2 -","- C8 H11 Au Cl6 N2 O2 -","- C32 H44 Au4 Cl24 N8 O8 -","4","1","","Mahdavi, Seyedehmahbobeh; Bockfeld, Dirk; Esarev, Igor V.; Lippmann, Petra; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias","Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative and Antimicrobial Activity","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00358F","","x-ray","0.71073","MoKα","","0.064","0.0357","","","0.075","0.0842","","","","","","1.011","","","","has coordinates","293611","2024-08-01","00:08:31",""
"7249171","7.9953","0.0002","15.3161","0.0004","19.6255","0.0005","90","","90","","90","","2403.28","0.11","180","","180","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","methyl 5-((3aS,4S,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carboxamido)-2-fluorobenzoate","","- C23 H24.2 F N7 O6.1 -","- C23 H24.2 F N7 O6.1 -","- C92 H96.8 F4 N28 O24.4 -","4","1","","Kocek, Hugo; Chalupská, Dominika; Dejmek, Milan; Dvořáková, Alexandra; Zgarbová, Michala; Šála, Michal; Chalupský, Karel; Krafčíková, Petra; Otava, Tomáš; Drexler, Matus; Procházková, Eliška; Klepetářová, Blanka; Štefek, Milan; Kozic, Ján; Mertlíková-Kaiserová, Helena; Boura, Evzen; Weber, Jan; Nencka, Radim","Discovery of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors based on adenosine 5′-carboxamides","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00422A","","x-ray","1.54178","CuKα","","0.0327","0.0313","","0.0333","0.0311","0.0311","","","","","","0.9432","","","","has coordinates","293627","2024-08-01","23:59:33",""
"7249172","7.1764","0.0002","13.7285","0.0003","9.1307","0.0002","90","","106.208","0.0006","90","","863.81","0.04","180","","180","","","","","","","","","4","P 1 21 1","P 2yb","4","","(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-(3-methoxyphenyl)tetrahydrofuran-2-carboxamide","","- C17 H18 N6 O5 -","- C17 H18 N6 O5 -","- C34 H36 N12 O10 -","2","1","","Kocek, Hugo; Chalupská, Dominika; Dejmek, Milan; Dvořáková, Alexandra; Zgarbová, Michala; Šála, Michal; Chalupský, Karel; Krafčíková, Petra; Otava, Tomáš; Drexler, Matus; Procházková, Eliška; Klepetářová, Blanka; Štefek, Milan; Kozic, Ján; Mertlíková-Kaiserová, Helena; Boura, Evzen; Weber, Jan; Nencka, Radim","Discovery of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors based on adenosine 5′-carboxamides","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00422A","","x-ray","1.54178","CuKα","","0.0224","0.0223","","0.0243","0.0242","0.0242","","","","","","1.0166","","","","has coordinates","293627","2024-08-01","23:59:44",""
"7249173","13.579","0.0004","11.3344","0.0003","14.3892","0.0004","90","","99.352","0.0009","90","","2185.2","0.11","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","(2S,3R,4R,5R)-5-(4-amino-5-(pyrimidin-5-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis((tert-butyldimethylsilyl)oxy)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)tetrahydrofuran-2-carboxamide","","- C41 H53 N9 O5 Si2 -","- C41 H53 N9 O5 Si2 -","- C82 H106 N18 O10 Si4 -","2","1","","Kocek, Hugo; Chalupská, Dominika; Dejmek, Milan; Dvořáková, Alexandra; Zgarbová, Michala; Šála, Michal; Chalupský, Karel; Krafčíková, Petra; Otava, Tomáš; Drexler, Matus; Procházková, Eliška; Klepetářová, Blanka; Štefek, Milan; Kozic, Ján; Mertlíková-Kaiserová, Helena; Boura, Evzen; Weber, Jan; Nencka, Radim","Discovery of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors based on adenosine 5′-carboxamides","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00422A","","x-ray","1.54178","CuKα","","0.0255","0.0249","","0.0343","0.0323","0.0323","","","","","","0.996","","","","has coordinates","293627","2024-08-01","23:59:45",""
"7249308","8.269","0.008","40.45","0.05","9.081","0.01","90","","112.25","0.03","90","","2811","5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H26 Cu N4 O7 -","- C30 H26 Cu N4 O7 -","- C120 H104 Cu4 N16 O28 -","4","1","","Stocchetti, Sara; Vanco, Jan; Belza, Jan; Dvorak, Zdenek; Travnicek, Zdenek","Strong in vitro anticancer activity of copper(II) and zinc(II) complexes containing naturally occurring Lapachol: Cellular effects in ovarian A2780 cells","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00543K","","","0.71073","MoKα","","0.0828","0.0582","","","0.1255","0.1341","","","","","","1.272","","","","has coordinates","294693","2024-09-09","23:59:31",""
"7249309","10.625","0.01","14.831","0.016","22.8","0.02","90","","93","0.05","90","","3588","6","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C43 H36 N2 O6 Zn -","- C43 H36 N2 O6 Zn -","- C172 H144 N8 O24 Zn4 -","4","1","","Stocchetti, Sara; Vanco, Jan; Belza, Jan; Dvorak, Zdenek; Travnicek, Zdenek","Strong in vitro anticancer activity of copper(II) and zinc(II) complexes containing naturally occurring Lapachol: Cellular effects in ovarian A2780 cells","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00543K","","","0.71073","MoKα","","0.1546","0.0755","","","0.1625","0.197","","","","","","1.021","","","","has coordinates","294693","2024-09-09","23:59:32",""
"7249310","12.533","0.006","13.657","0.006","14.655","0.007","104.069","0.015","106.86","0.02","100.62","0.03","2239.1","1.9","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C54 H42 N2 O6 Zn -","- C54 H42 N2 O6 Zn -","- C108 H84 N4 O12 Zn2 -","2","1","","Stocchetti, Sara; Vanco, Jan; Belza, Jan; Dvorak, Zdenek; Travnicek, Zdenek","Strong in vitro anticancer activity of copper(II) and zinc(II) complexes containing naturally occurring Lapachol: Cellular effects in ovarian A2780 cells","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00543K","","","0.71073","MoKα","","0.0882","0.05","","","0.1056","0.1237","","","","","","1.027","","","","has coordinates","294693","2024-09-09","23:59:33",""
"7249389","21.631","0.0004","5.52013","0.0001","30.7878","0.0006","90","","90.895","0.006","90","","3675.8","0.12","93","","93","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H24 N2 O -","- C23 H24 N2 O -","- C184 H192 N16 O8 -","8","1","","Itoh, Kennosuke; Nakahara, Hiroki; Takashino, Atsushi; Hara, Aya; Katsuno, Akiho; Abe, Yuriko; Mizuguchi, Takaaki; Karaki, Fumika; Hirayama, Shigeto; Nagai, Kenichiro; Seki, Reiko; Sato, Noriko; Okuyama, Kazuki; Hashimoto, Masashi; Tokunaga, Ken; Ishida, Hitoshi; Mikami, Fusako; Kwofie, Kofi Dadzie; Kawada, Hayato; Lin, Bangzhong; NUNOMURA, Kazuto; Kanai, Toshio; Hatta, Takeshi; Tsuji, Naotoshi; Haruta, Junichi; Fujii, Hideaki","Anti-Schistosomal Activity and ADMET Properties of 1,2,5-Oxadiazinane-Containing Compound Synthesized by Visible-Light Photoredox Catalysis","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00599F","","","1.54187","CuKα","","0.0426","0.0382","","","0.0934","0.0958","","","","","","1.078","","","","has coordinates","294911","2024-09-27","00:10:28",""
"7249390","15.4613","0.0003","7.7422","0.0002","20.6904","0.0004","90","","102.765","0.002","90","","2415.52","0.09","278","1","278.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H15 N O2 -","- C14 H15 N O2 -","- C112 H120 N8 O16 -","8","1","","Figueroa, Laura P. R.; Carvalho, Renato; Almeida, Renata G.; Paz, Esther R. S.; Diogo, Emilay; Araujo, Maria Helena; de souza Borges, Warley; dos Santos Ramos, Victor Feliciano; Menna-Barreto, Rubem F. S.; Wood, James M.; Bower, John; da Silva Júnior, Eufrânio N.","Generation and Capture of Naphthoquinonynes: A New Frontier in the Development of Trypanocidal Quinones via Aryne Chemistry","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00558A","","","1.54184","CuKα","","0.0471","0.038","","","0.1053","0.1126","","","","","","1.045","","","","has coordinates","294912","2024-09-27","00:10:54",""
"7249391","35.2203","0.0012","20.9152","0.0007","9.2515","0.0003","90","","90","","90","","6815","0.4","271","4","271.15","","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C22 H15 N O2 -","- C22 H15 N O2 -","- C352 H240 N16 O32 -","16","1","","Figueroa, Laura P. R.; Carvalho, Renato; Almeida, Renata G.; Paz, Esther R. S.; Diogo, Emilay; Araujo, Maria Helena; de souza Borges, Warley; dos Santos Ramos, Victor Feliciano; Menna-Barreto, Rubem F. S.; Wood, James M.; Bower, John; da Silva Júnior, Eufrânio N.","Generation and Capture of Naphthoquinonynes: A New Frontier in the Development of Trypanocidal Quinones via Aryne Chemistry","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00558A","","","1.54184","CuKα","","0.0441","0.0343","","","0.0876","0.1004","","","","","","1.132","","","","has coordinates","294912","2024-09-27","00:10:55",""
"7249392","8.1231","0.0001","9.1098","0.0002","19.3288","0.0003","90","","94.209","0.002","90","","1426.47","0.04","266.5","0.3","266.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H19 N O2 -","- C16 H19 N O2 -","- C64 H76 N4 O8 -","4","1","","Figueroa, Laura P. R.; Carvalho, Renato; Almeida, Renata G.; Paz, Esther R. S.; Diogo, Emilay; Araujo, Maria Helena; de souza Borges, Warley; dos Santos Ramos, Victor Feliciano; Menna-Barreto, Rubem F. S.; Wood, James M.; Bower, John; da Silva Júnior, Eufrânio N.","Generation and Capture of Naphthoquinonynes: A New Frontier in the Development of Trypanocidal Quinones via Aryne Chemistry","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00558A","","","1.54184","CuKα","","0.052","0.0442","","","0.1274","0.133","","","","","","1.113","","","","has coordinates","294912","2024-09-27","00:10:55",""
"7249484","7.3072","0.0003","10.6416","0.0004","12.3542","0.0004","65.804","0.001","74.301","0.002","72.465","0.002","823.52","0.05","297","","297","","","","","","","","","4","P -1","-P 1","2","","6-(pyridin-4-ylmethyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione","","- C21 H14 N4 O2 -","- C21 H14 N4 O2 -","- C42 H28 N8 O4 -","2","1","","Pathi , Vijay Babu; Das, Pranotosh; Guin, Abhyuday; Debnath, Manish; Banerji, Biswadip","Metal-Free Synthesis of N-fused Quinazolino-quinazoline-diones as MALAT1 RNA triple helix Intercalator","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00614C","","x-ray","1.54178","CuKα","","0.123","0.1107","","","0.2912","0.3116","","","","","","1.2779","","","","has coordinates","295585","2024-10-22","23:55:32",""
"7249485","8.0947","0.001","10.0181","0.0013","11.8931","0.0015","71.761","0.004","77.741","0.004","86.957","0.004","895","0.2","130","","130","","","","","","","","","4","P -1","-P 1","2","","methyl 2-(3,10-dimethoxy-5,12-dioxo-5H-quinazolino[3,2-a]quinazolin-6(12H)-yl)acetate","","- C20 H17 N3 O6 -","- C20 H17 N3 O6 -","- C40 H34 N6 O12 -","2","1","","Pathi , Vijay Babu; Das, Pranotosh; Guin, Abhyuday; Debnath, Manish; Banerji, Biswadip","Metal-Free Synthesis of N-fused Quinazolino-quinazoline-diones as MALAT1 RNA triple helix Intercalator","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00614C","","x-ray","1.54178","CuKα","","0.0463","0.0452","","","0.1248","0.1263","","","","","","1.0611","","","","has coordinates","295585","2024-10-22","23:55:33",""
"7249486","9.1156","0.0005","9.7993","0.0005","10.6132","0.0005","93.016","0.002","112.64","0.002","111.021","0.002","796.49","0.07","100","","100","","","","","","","","","4","P -1","-P 1","2","","6-(pyridin-2-ylmethyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione","","- C21 H14 N4 O2 -","- C21 H14 N4 O2 -","- C42 H28 N8 O4 -","2","1","","Pathi , Vijay Babu; Das, Pranotosh; Guin, Abhyuday; Debnath, Manish; Banerji, Biswadip","Metal-Free Synthesis of N-fused Quinazolino-quinazoline-diones as MALAT1 RNA triple helix Intercalator","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00614C","","x-ray","1.54178","CuKα","","0.0624","0.0594","","","0.1642","0.1676","","","","","","1.0668","","","","has coordinates","295585","2024-10-22","23:55:34",""
"7249487","7.08","0.0005","21.6873","0.0017","22.6977","0.0018","90","","90","","90","","3485.1","0.5","125","","125","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","6-(4-nitrobenzyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione","","- C22 H14 N4 O4 -","- C22 H14 N4 O4 -","- C176 H112 N32 O32 -","8","1","","Pathi , Vijay Babu; Das, Pranotosh; Guin, Abhyuday; Debnath, Manish; Banerji, Biswadip","Metal-Free Synthesis of N-fused Quinazolino-quinazoline-diones as MALAT1 RNA triple helix Intercalator","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00614C","","","1.54178","CuKα","","0.0655","0.0631","","","0.1618","0.1649","","","","","","1.0524","","","","has coordinates","295585","2024-10-22","23:55:35",""