# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T20:39:30+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Med. Chem. Commun.') 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
"7115348","37.446","0.002","10.0704","0.0007","13.1981","0.001","90","","101.015","0.006","90","","4885.3","0.6","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C30 H25 N O5 -","- C30 H25 N O5 -","- C240 H200 N8 O40 -","8","1","","Jardim, Guilherme A. M.; Guimarães, Tiago T.; Pinto, Maria do Carmo F. R.; Cavalcanti, Bruno C.; de Farias, Kaio M.; Pessoa, Claudia; Gatto, Claudia C.; Nair, Divya K.; Namboothiri, Irishi N. N.; da Silva Júnior, Eufrânio N.","Naphthoquinone-based chalcone hybrids and derivatives: synthesis and potent activity against cancer cell lines","Med. Chem. Commun.","2015","6","1","120","","10.1039/C4MD00371C","","x-ray","0.71073","MoKα","","0.194","0.0551","","","0.1062","0.1576","","","","","","0.927","","","","has coordinates","211196","2020-10-21","18:00:00",""
"7116086","8.429","0.005","15.689","0.009","13.238","0.008","90","","101.668","0.013","90","","1714.5","1.8","223","2","223","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H21 N9 -","- C15 H21 N9 -","- C60 H84 N36 -","4","1","","Hoffknecht, Barbara C.; Albada, H. Bauke; Sturm, Marina; Prochnow, Pascal; Bandow, Julia E.; Metzler-Nolte, Nils","Synthesis and antibacterial activity of trivalent ultrashort Arg-Trp-based antimicrobial peptides (AMPs)","Med. Chem. Commun.","2015","6","2","372","","10.1039/C4MD00327F","","","0.71073","MoKα","","0.188","0.0986","","","0.2218","0.2671","","","","","","1.14","","","","has coordinates","180274","2020-10-21","18:00:00",""
"7116342","11.726","0.003","11.759","0.003","12.907","0.003","67.346","0.005","89.007","0.009","82.672","0.009","1628","0.7","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H37 N5 O4 S -","- C37 H37 N5 O4 S -","- C74 H74 N10 O8 S2 -","2","1","","Hao, Li-Ping; Xue, Wei-Zhe; Han, Xiao-Feng; He, Xing; Zhang, Jun; Zhou, Zhi-Ming","Design, synthesis and biological activity of 4′-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides as dual angiotensin II and endothelin A receptor antagonists","Med. Chem. Commun.","2015","6","4","715","","10.1039/C4MD00499J","","","0.71073","MoKα","","0.0669","0.0589","","","0.1241","0.1294","","","","","","1","","","","has coordinates,has disorder","198632","2020-10-21","18:00:00",""
"7116538","10.3823","0.0008","10.3886","0.0008","29.879","0.002","90","","90","","90","","3222.7","0.4","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C32 H30 B F2 I2 N5 -","- C32 H30 B F2 I2 N5 -","- C128 H120 B4 F8 I8 N20 -","4","1","","Bhattacharyya, Arnab; Dixit, Akanksha; Mitra, Koushambi; Banerjee, Samya; Karande, Anjali A.; Chakravarty, Akhil R.","BODIPY appended copper(ii) complexes of curcumin showing mitochondria targeted remarkable photocytotoxicity in visible light","Med. Chem. Commun.","2015","6","5","846","","10.1039/C4MD00425F","","","0.71073","MoKα","","0.0783","0.0458","","","0.1077","0.119","","","","","","0.938","","","","has coordinates","180279","2020-10-21","18:00:00",""
"7116721","11.987","0.003","12.551","0.003","14.454","0.004","90","","90","","90","","2174.6","1","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 O6 -","- C24 H34 O6 -","- C96 H136 O24 -","4","1","","Devendar, Ponnam; Nayak, Vadithe Lakshma; Yadav, Dharmendra Kumar; Kumar, Arigari Niranjana; Kumar, Jonnala Kotesh; Satya Srinivas, KVN; Sridhar, Balasubramanian; Khan, Feroz; Sastry, Kakaraparthi Pandu; Ramakrishna, Sistla","Synthesis and evaluation of anticancer activity of novel andrographolide derivatives","Med. Chem. Commun.","2015","6","5","898","","10.1039/C4MD00566J","","","0.71073","MoKα","","0.0498","0.045","","","0.1114","0.1142","","","","","","1.123","","","","has coordinates","180281","2020-10-21","18:00:00",""
"7116722","12.4798","0.0016","12.7207","0.0017","14.3452","0.0019","90","","90","","90","","2277.3","0.5","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 O7 -","- C24 H34 O7 -","- C96 H136 O28 -","4","1","","Devendar, Ponnam; Nayak, Vadithe Lakshma; Yadav, Dharmendra Kumar; Kumar, Arigari Niranjana; Kumar, Jonnala Kotesh; Satya Srinivas, KVN; Sridhar, Balasubramanian; Khan, Feroz; Sastry, Kakaraparthi Pandu; Ramakrishna, Sistla","Synthesis and evaluation of anticancer activity of novel andrographolide derivatives","Med. Chem. Commun.","2015","6","5","898","","10.1039/C4MD00566J","","","0.71073","MoKα","","0.0357","0.0339","","","0.0931","0.0949","","","","","","1.053","","","","has coordinates","180281","2020-10-21","18:00:00",""
"7117165","11.5632","0.0004","12.4279","0.0004","19.2238","0.0009","90","","90","","90","","2762.58","0.18","100.01","0.1","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C20 H36 Au Cl N8 O4 -","- C20 H36 Au Cl N8 O4 -","- C80 H144 Au4 Cl4 N32 O16 -","4","1","","Serebryanskaya, T. V.; Zolotarev, A. A.; Ott, I.","A novel aminotriazole-based NHC complex for the design of gold(i) anti-cancer agents: synthesis and biological evaluation","Med. Chem. Commun.","2015","6","6","1186","","10.1039/C5MD00185D","","","1.54184","CuKα","","0.0855","0.0804","","","0.2039","0.2075","","","","","","1.084","","","","has coordinates","143717","2020-10-21","18:00:00",""
"7117187","5.438","0.0007","10.4231","0.0015","22.933","0.003","90","","90","","90","","1299.9","0.3","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3aR,6aS)-5-((S)-4-amino-4-carboxybutanoyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-3-carboxylic acid","","- C11 H16 N3 O7 -","- C11 H17 N3 O7 -","- C44 H68 N12 O28 -","4","1","","Tamborini, Lucia; Mastronardi, Federica; Dall'Oglio, Federica; De Micheli, Carlo; Nielsen, Birgitte; Lo Presti, Leonardo; Conti, Paola; Pinto, Andrea","Synthesis of unusual isoxazoline containingβandγ-dipeptides as potential glutamate receptor ligands","Med. Chem. Commun.","2015","6","7","1260","","10.1039/C5MD00159E","","","0.71073","MoKα","","0.1337","0.0496","","","0.0769","0.099","","","","","","1.005","","","","has coordinates","143716","2020-10-21","18:00:00",""
"7117323","13.077","0.004","12.197","0.004","16.687","0.004","90","","114.69","0.018","90","","2418.3","1.3","293","2","293","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C29 H29 Br N2 O3 -","- C29 H29 Br N2 O3 -","- C116 H116 Br4 N8 O12 -","4","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.1117","0.0698","","","0.1729","0.2595","","","","","","1.128","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117324","10.747","0.003","10.565","0.004","23.94","0.006","90","","111.837","0.011","90","","2523.2","1.4","293","2","293","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C29 H29 Br N2 O3 -","- C29 H29 Br N2 O3 -","- C116 H116 Br4 N8 O12 -","4","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.098","0.0599","","","0.1473","0.2093","","","","","","1.111","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117325","7.799","0.003","13.077","0.005","14.674","0.006","102.019","0.006","102.584","0.007","105.196","0.006","1352.4","0.9","293","2","293","2","","","","","","","see text","6","P -1","-P 1","2","","","","- C30 H30 Br Cl N2 O3 -","- C30 H30 Br Cl N2 O3 -","- C60 H60 Br2 Cl2 N4 O6 -","2","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.1044","0.0695","","","0.1708","0.2572","","","","","","1.103","","","","has coordinates","171425","2020-10-21","18:00:00",""
"7117326","10.198","0.002","12.405","0.002","12.423","0.002","79.72","0.02","70.82","0.02","72.77","0.02","1412","0.5","293","","293","2","","","","","","","see text","5","P -1","-P 1","2","","","","- C31 H33 Cl N2 O4 -","- C31 H33 Cl N2 O4 -","- C62 H66 Cl2 N4 O8 -","2","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.0562","0.0383","","","0.0889","0.1131","","","","","","1.083","","","","has coordinates","171425","2020-10-21","18:00:00",""
"7117550","24.2051","0.0003","8.9799","0.0002","17.2946","0.0003","90","","101.412","0.001","90","","3684.82","0.11","120","2","120","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C15 H25 N2 O3 P S2 -","- C15 H25 N2 O3 P S2 -","- C120 H200 N16 O24 P8 S16 -","8","1","","Alexander, Benjamin E.; Coles, Simon J.; Fox, Bridget C.; Khan, Tahmina F.; Maliszewski, Joseph; Perry, Alexis; Pitak, Mateusz B.; Whiteman, Matthew; Wood, Mark E.","Investigating the generation of hydrogen sulfide from the phosphonamidodithioate slow-release donor GYY4137","Med. Chem. Commun.","2015","6","9","1649","","10.1039/C5MD00170F","","","0.71073","MoKα","","0.0386","0.0329","","","0.0761","0.0804","","","","","","1.065","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117770","13.5275","0.001","7.5746","0.0005","18.3908","0.0011","90","","111.098","0.002","90","","1758.1","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H16 Cl N2 O -","- C22 H15 Cl N2 O -","- C88 H60 Cl4 N8 O4 -","4","1","","Kalalbandi, Veerendra Kumar A.; Seetharamappa, J.","1-[(2E)-3-Phenylprop-2-enoyl]-1H-benzimidazoles as anticancer agents: synthesis, crystal structure analysis and binding studies of the most potent anticancer molecule with serum albumin","Med. Chem. Commun.","2015","6","11","1942","","10.1039/C5MD00293A","","","0.71073","MoKα","","0.0591","0.0395","","","0.1016","0.1159","","","","","","1.008","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117864","7.8954","0.0006","24.3573","0.0018","12.7445","0.0009","90","","94.249","0.003","90","","2444.2","0.3","273","2","273","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H23 F N4 O5 -","- C23 H22 F N4 O5 -","- C92 H88 F4 N16 O20 -","4","1","","Sha, Shao; Han, Hong-Wei; Gao, Fei; Liu, Tian-Bao; Li, Zhen; Xu, Chi; Zhong, Wei-Qing; Zhu, Hai-Liang","Discovery of fluoroquinolone derivatives as potent, selective inhibitors of PI3Kγ","Med. Chem. Commun.","2015","6","11","2029","","10.1039/C5MD00364D","","","0.71073","MoKα","","0.1921","0.1481","","","0.4093","0.4323","","","","","","1.679","","","","has coordinates","206489","2020-10-21","18:00:00",""
"7118033","13.8619","0.0003","10.1495","0.0002","17.3464","0.0004","90","","104.941","0.0013","90","","2357.98","0.09","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23.8 F3 N5 O3.4 -","- C25 H23.8 F3 N5 O3.4 -","- C100 H95.2 F12 N20 O13.6 -","4","1","","Bernard-Gauthier, Vadim; Bailey, Justin J.; Aliaga, Arturo; Kostikov, Alexey; Rosa-Neto, Pedro; Wuest, Melinda; Brodeur, Garrett M.; Bedell, Barry J.; Wuest, Frank; Schirrmacher, Ralf","Development of subnanomolar radiofluorinated (2-pyrrolidin-1-yl)imidazo[1,2-b]pyridazine pan-Trk inhibitors as candidate PET imaging probes","Med. Chem. Commun.","2015","6","12","2184","","10.1039/C5MD00388A","","","1.54178","CuKα","","0.0987","0.0726","","","0.2051","0.2321","","","","","","1.054","","","","has coordinates,has disorder","171289","2020-10-21","18:00:00",""
"7118058","5.06412","0.00019","18.1609","0.0012","11.4569","0.0004","90","","97.646","0.004","90","","1044.31","0.09","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H18 Br2 N2 O4 Zn -","- C20 H18 Br2 N2 O4 Zn -","- C40 H36 Br4 N4 O8 Zn2 -","2","0.5","","Zhang, Hai-Rong; Liu, Yan-Cheng; Meng, Ting; Qin, Qi-Pin; Tang, Shang-Feng; Chen, Zhen-Feng; Zou, Bi-Qun; Liu, You-Nian; Liang, Hong","Cytotoxicity, DNA binding and cell apoptosis induction of a zinc(ii) complex of HBrQ","Med. Chem. Commun.","2015","6","12","2224","","10.1039/C5MD00406C","","","0.7107","MoKα","","0.0887","0.0585","","","0.1323","0.1466","","","","","","1.084","","","","has coordinates","171290","2020-10-21","18:00:00",""
"7118071","13.678","0.005","10.566","0.005","12.076","0.005","90","","90","","90","","1745.2","1.3","100","2","100","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C8 H6 Ag N3 O3 -","- C8 H6 Ag N3 O3 -","- C64 H48 Ag8 N24 O24 -","8","2","","Savić, Nada D.; Glišić, Biljana Đ.; Wadepohl, Hubert; Pavic, Aleksandar; Senerovic, Lidija; Nikodinovic-Runic, Jasmina; Djuran, Miloš I.","Silver(i) complexes with quinazoline and phthalazine: synthesis, structural characterization and evaluation of biological activities","Med. Chem. Commun.","2016","7","2","282","","10.1039/C5MD00494B","","x-ray","0.71073","MoKα","","0.0269","0.0219","","","0.0453","0.0474","","","","","","1.056","","","","has coordinates","177881","2020-10-21","18:00:00",""
"7118072","7.544","0.003","8.109","0.004","11.175","0.005","110.495","0.012","99.22","0.009","98.036","0.011","617.7","0.5","100","2","100","1","","","","","","","","6","P -1","-P 1","2","","","","- C20 H18 Ag2 B2 F8 N6 -","- C20 H18 Ag2 B2 F8 N6 -","- C20 H18 Ag2 B2 F8 N6 -","1","0.5","","Savić, Nada D.; Glišić, Biljana Đ.; Wadepohl, Hubert; Pavic, Aleksandar; Senerovic, Lidija; Nikodinovic-Runic, Jasmina; Djuran, Miloš I.","Silver(i) complexes with quinazoline and phthalazine: synthesis, structural characterization and evaluation of biological activities","Med. Chem. Commun.","2016","7","2","282","","10.1039/C5MD00494B","","x-ray","0.71073","MoKα","","0.0222","0.0196","","","0.046","0.0471","","","","","","1.071","","","","has coordinates","177881","2020-10-21","18:00:00",""
"7118950","14.6162","0.0011","16.3774","0.0008","12.5927","0.0011","90","","90","","90","","3014.4","0.4","293","2","293","2","","","","","","","","6","P n n a","-P 2a 2bc","52","","","","- C28 H20 Br2 Co N4 O4 -","- C28 H20 Br2 Co N4 O4 -","- C112 H80 Br8 Co4 N16 O16 -","4","0.5","","Zhang, Hai-Rong; Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Meng, Ting; Qin, Qi-Pin; Zou, Bi-Qun; Liang, Hong","Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism","Med. Chem. Commun.","2016","7","5","806","","10.1039/C6MD00073H","","","0.7107","MoKα","","0.1571","0.0934","","","0.2749","0.336","","","","","","1.048","","","","has coordinates,has disorder","183716","2020-10-21","18:00:00",""
"7118951","17.88","0.004","13.11","0.003","14.44","0.003","90","","112.47","0.03","90","","3127.9","1.4","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H32 Co N6 O8 -","- C32 H24 Co N6 O8 -","- C128 H96 Co4 N24 O32 -","4","0.5","","Zhang, Hai-Rong; Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Meng, Ting; Qin, Qi-Pin; Zou, Bi-Qun; Liang, Hong","Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism","Med. Chem. Commun.","2016","7","5","806","","10.1039/C6MD00073H","","","0.71073","MoKα","","0.1138","0.0943","","","0.248","0.2596","","","","","","1.155","","","","has coordinates","183716","2020-10-21","18:00:00",""
"7118952","17.9171","0.0008","17.9171","0.0008","17.1784","0.0008","90","","90","","90","","5514.7","0.4","293","2","293","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C32 H24 Co N6 O4.25 -","- C32 H24 Co N6 O4.25 -","- C256 H192 Co8 N48 O34 -","8","","","Zhang, Hai-Rong; Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Meng, Ting; Qin, Qi-Pin; Zou, Bi-Qun; Liang, Hong","Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism","Med. Chem. Commun.","2016","7","5","806","","10.1039/C6MD00073H","","","0.71073","MoKα","","0.1187","0.0793","","","0.2405","0.2728","","","","","","1.054","","","","has coordinates","183716","2020-10-21","18:00:00",""
"7118953","11.9747","0.0009","15.8152","0.0006","14.1457","0.001","90","","114.424","0.009","90","","2439.2","0.3","293","2","296.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H24 N6 O6 Zn -","- C25 H24 N6 O6 Zn -","- C100 H96 N24 O24 Zn4 -","4","0.5","","Zou, Hua-Hong; Wei, Jun-Guang; Qin, Xiao-Huan; Mo, Shun-Gui; Qin, Qi-Pin; Liu, Yan-Cheng; Liang, Fu-Pei; Zhang, Yun-Liang; Chen, Zhen-Feng","Synthesis, crystal structure, cytotoxicity and action mechanism of Zn(ii) and Mn(ii) complexes with 4-([2,2′:6′,2′′-terpyridin]-4′-yl)-N,N-diethylaniline as a ligand","Med. Chem. Commun.","2016","7","6","1132","","10.1039/C6MD00098C","","x-ray","0.71073","MoKα","","0.0653","0.0529","","","0.13","0.1467","","","","","","1.0081","","","","has coordinates","183715","2020-10-21","18:00:00",""
"7118954","19.0394","0.0004","15.14","0.0004","17.3328","0.0005","90","","108.185","0.002","90","","4746.7","0.2","293","2","296.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C50 H48 Cl2 Mn N8 O8 -","- C50 H48 Cl2 Mn N8 O8 -","- C200 H192 Cl8 Mn4 N32 O32 -","4","1","","Zou, Hua-Hong; Wei, Jun-Guang; Qin, Xiao-Huan; Mo, Shun-Gui; Qin, Qi-Pin; Liu, Yan-Cheng; Liang, Fu-Pei; Zhang, Yun-Liang; Chen, Zhen-Feng","Synthesis, crystal structure, cytotoxicity and action mechanism of Zn(ii) and Mn(ii) complexes with 4-([2,2′:6′,2′′-terpyridin]-4′-yl)-N,N-diethylaniline as a ligand","Med. Chem. Commun.","2016","7","6","1132","","10.1039/C6MD00098C","","x-ray","0.71073","MoKα","","0.0924","0.0672","","","0.1939","0.223","","","","","","1.0801","","","","has coordinates","183715","2020-10-21","18:00:00",""
"7118955","16.2461","0.0006","7.5152","0.0003","14.1846","0.0005","90","","97.938","0.003","90","","1715.24","0.11","130","2","130","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H8 Au2 Cl6 N2 -","- C10 H8 Au2 Cl6 N2 -","- C40 H32 Au8 Cl24 N8 -","4","0.5","","Glišić, Biljana Đ.; Savić, Nada D.; Warżajtis, Beata; Djokic, Lidija; Ilic-Tomic, Tatjana; Antić, Marija; Radenković, Slavko; Nikodinovic-Runic, Jasmina; Rychlewska, Urszula; Djuran, Miloš I.","Synthesis, structural characterization and biological evaluation of dinuclear gold(iii) complexes with aromatic nitrogen-containing ligands: antimicrobial activity in relation to the complex nuclearity","Med. Chem. Commun.","2016","7","7","1356","","10.1039/C6MD00214E","","","0.71073","MoKα","","0.0221","0.0194","","","0.0478","0.0487","","","","","","1.197","","","","has coordinates","185561","2020-10-21","18:00:00",""
"7118956","10.7433","0.0007","12.853","0.0007","14.532","0.0005","97.587","0.004","90.559","0.004","100.953","0.005","1951.58","0.18","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H19 Cl2 N3 O V -","- C19 H19 Cl2 N3 O V -","- C76 H76 Cl8 N12 O4 V4 -","4","2","","Kumar, Arun; Dixit, Akanksha; Banerjee, Samya; Bhattacharyya, Arnab; Garai, Aditya; Karande, Anjali A.; Chakravarty, Akhil R.","Cellular imaging and mitochondria targeted photo-cytotoxicity in visible light by singlet oxygen using a BODIPY-appended oxovanadium(iv) DNA crosslinking agent","Med. Chem. Commun.","2016","7","7","1398","","10.1039/C6MD00071A","","","0.71073","MoKα","","0.1061","0.0603","","","0.1193","0.1488","","","","","","1.011","","","","has coordinates","185562","2020-10-21","18:00:00",""
"7119026","10.3102","0.0006","10.7772","0.0006","14.5496","0.0008","80.932","0.005","89.859","0.005","65.526","0.005","1449.48","0.16","298","2","298","2","","","","","","","","8","P -1","-P 1","2","","","","- C24 H18 Cl Co N8 O5 S Se2 -","- C24 H18 Cl Co N8 O5 S Se2 -","- C48 H36 Cl2 Co2 N16 O10 S2 Se4 -","2","1","","Filipović, Nenad R.; Bjelogrlić, Snežana; Portalone, Gustavo; Pelliccia, Sveva; Silvestri, Romano; Klisurić, Olivera; Senćanski, Milan; Stanković, Dalibor; Todorović, Tamara R.; Muller, Christian D.","Pro-apoptotic and pro-differentiation induction by 8-quinolinecarboxaldehyde selenosemicarbazone and its Co(iii) complex in human cancer cell lines","Med. Chem. Commun.","2016","7","8","1604","","10.1039/C6MD00199H","","","0.710689","MoKα","","0.0509","0.038","","","0.088","0.0944","","","","","","1.025","","","","has coordinates","186450","2020-10-21","18:00:00",""
"7119027","8.8291","0.0008","12.9308","0.0008","10.1657","0.0007","90","","97.384","0.008","90","","1150.97","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H10 N4 Se -","- C11 H10 N4 Se -","- C44 H40 N16 Se4 -","4","1","","Filipović, Nenad R.; Bjelogrlić, Snežana; Portalone, Gustavo; Pelliccia, Sveva; Silvestri, Romano; Klisurić, Olivera; Senćanski, Milan; Stanković, Dalibor; Todorović, Tamara R.; Muller, Christian D.","Pro-apoptotic and pro-differentiation induction by 8-quinolinecarboxaldehyde selenosemicarbazone and its Co(iii) complex in human cancer cell lines","Med. Chem. Commun.","2016","7","8","1604","","10.1039/C6MD00199H","","","0.71073","MoKα","","0.0428","0.0313","","","0.0698","0.0745","","","","","","1.022","","","","has coordinates","186450","2020-10-21","18:00:00",""
"7119029","22.12","0.003","11.7114","0.0016","16.324","0.002","90","","109.222","0.004","90","","3993.1","0.9","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H23 N3 O3 S -","- C21 H23 N3 O3 S -","- C168 H184 N24 O24 S8 -","8","1","","Man, Ruo-Jun; Tang, Dan-Jie; Lu, Xiao-Yuan; Duan, Yong-Tao; Tao, Xiang-Xiang; Yang, Meng-Ru; Wang, Le-Le; Wang, Bao-Zhong; Xu, Chen; Zhu, Hai-Liang","Synthesis and biological evaluation of novel indole derivatives containing sulfonamide scaffold as potential tubulin inhibitor","Med. Chem. Commun.","2016","7","9","1759","","10.1039/C6MD00255B","","","0.71073","MoKα","","0.0694","0.0463","","","0.1084","0.1215","","","","","","1.018","","","","has coordinates","187156","2020-10-21","18:00:00",""
"7119063","19.2951","0.0009","13.6381","0.0004","19.3808","0.0008","90","","119.209","0.005","90","","4451.5","0.4","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-(2-methylquinolin-8-yl)thiazol-2-amine","","- C25 H25 N3 O2 S -","- C25 H25 N3 O2 S -","- C200 H200 N24 O16 S8 -","8","1","","Wu, Z. L.; Fang, Y. L.; Tang, Y. T.; Xiao, M. W.; Ye, J.; Li, G. X.; Hu, A. X.","Synthesis and antitumor evaluation of 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-arylthiazol-2-amines","Med. Chem. Commun.","2016","7","9","1768","","10.1039/C6MD00234J","","","0.71073","MoKα","","0.0538","0.043","","","0.1074","0.1164","","","","","","1.046","","","","has coordinates,has disorder","187154","2020-10-21","18:00:00",""
"7119104","7.4733","0.0002","17.126","0.0006","9.9156","0.0003","90","","90","","90","","1269.08","0.07","296","2","296.15","","","","","","","","","7","P n a 21","P 2c -2n","33","","","","- C11 H12 Cl N O2 Pt S -","- C11 H12 Cl N O2 Pt S -","- C44 H48 Cl4 N4 O8 Pt4 S4 -","4","1","","Meng, Ting; Tang, Shang-Feng; Qin, Qi-Pin; Liang, Yue-Lan; Wu, Chen-Xuan; Wang, Chen-Yu; Yan, Hou-Tian; Dong, Jia-Xin; Liu, Yan-Cheng","Evaluation of the effect of iodine substitution of 8-hydroxyquinoline on its platinum(ii)complex: cytotoxicity, cell apoptosis and telomerase inhibition","Med. Chem. Commun.","2016","7","9","1802","","10.1039/C6MD00201C","","x-ray","0.71073","MoKα","","0.0681","0.0606","","","0.1408","0.1534","","","","","","1.076","","","","has coordinates","187155","2020-10-21","18:00:00",""
"7119105","12.2175","0.0004","11.5867","0.0004","45.0661","0.0013","90","","90","","90","","6379.6","0.4","293","2","296.15","","","","","","","","","8","P b c a","-P 2ac 2ab","61","","","","- C11 H10 Cl I2 N O2 Pt S -","- C11 H10 Cl I2 N O2 Pt S -","- C176 H160 Cl16 I32 N16 O32 Pt16 S16 -","16","2","","Meng, Ting; Tang, Shang-Feng; Qin, Qi-Pin; Liang, Yue-Lan; Wu, Chen-Xuan; Wang, Chen-Yu; Yan, Hou-Tian; Dong, Jia-Xin; Liu, Yan-Cheng","Evaluation of the effect of iodine substitution of 8-hydroxyquinoline on its platinum(ii)complex: cytotoxicity, cell apoptosis and telomerase inhibition","Med. Chem. Commun.","2016","7","9","1802","","10.1039/C6MD00201C","","x-ray","0.71073","MoKα","","0.0581","0.047","","","0.0934","0.0998","","","","","","1.061","","","","has coordinates","192220","2020-10-21","18:00:00",""
"7119106","13.3396","0.001","8.2529","0.0007","15.4875","0.0013","90","","94.937","0.008","90","","1698.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C21 H16 O S -","- C21 H16 O S -","- C84 H64 O4 S4 -","4","1","","Gill, Rupinder Kaur; Kaur, Ramandeep; Kumar, Virender; Gupta, Vivek; Singh, Gagandeep; Bariwal, Jitender","Design and microwave assisted synthesis of novel 2-phenyl/2-phenylethynyl-3-aroyl thiophenes as potent antiproliferative agents","Med. Chem. Commun.","2016","7","10","1966","","10.1039/C6MD00256K","","","0.71073","MoKα","","0.0971","0.0523","","","0.1212","0.1509","","","","","","0.985","","","","has coordinates","188254","2020-10-21","18:00:00",""
"7119107","13.987","0.002","16.528","0.003","20.406","0.004","90","","90.626","0.017","90","","4717.1","1.4","165","2","165","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C15 H19 Cl N4 O -","- C15 H19 Cl N4 O -","- C180 H228 Cl12 N48 O12 -","12","3","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.1184","0.0513","","","0.1054","0.1283","","","","","","1.019","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119108","13.2894","0.0015","16.911","0.003","9.2595","0.0012","90","","97.917","0.009","90","","2061.1","0.5","161","2","161","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C21 H25 Cl N4 O2 -","- C21 H25 Cl N4 O2 -","- C84 H100 Cl4 N16 O8 -","4","1","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.0703","0.042","","","0.0908","0.1027","","","","","","1.028","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119109","10.217","0.003","15.177","0.004","16.06","0.004","72.646","0.009","85.659","0.014","88.367","0.01","2370.1","1.1","163","2","163","2","","","","","","","","6","P -1","-P 1","2","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C22 H27 Cl N4 O2 S -","- C22 H27 Cl N4 O2 S -","- C88 H108 Cl4 N16 O8 S4 -","4","2","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.2539","0.0737","","","0.143","0.1855","","","","","","0.903","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119110","9.5365","0.0019","10.4435","0.0013","13.1768","0.0016","85.347","0.009","84.622","0.01","68.226","0.017","1211.8","0.4","164","2","164","2","","","","","","","","6","P -1","-P 1","2","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C23 H29 Cl N4 O2 S -","- C23 H29 Cl N4 O2 S -","- C46 H58 Cl2 N8 O4 S2 -","2","1","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.0531","0.0376","","","0.0947","0.102","","","","","","1.069","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119111","10.2698","0.0016","14.906","0.002","16.249","0.002","90","","96.954","0.009","90","","2469.1","0.6","163","2","163","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C23 H31 Cl N4 O3 -","- C23 H31 Cl N4 O3 -","- C92 H124 Cl4 N16 O12 -","4","1","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.081","0.0526","","","0.1138","0.1308","","","","","","1.09","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119112","17.753","0.003","16.394","0.004","9.6378","0.0011","90","","120.355","0.007","90","","2420.5","0.8","158","2","158","2","","","","","","","","6","C 1 c 1","C -2yc","9","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C23 H29 Cl N4 O2 S -","- C23 H29 Cl N4 O2 S -","- C92 H116 Cl4 N16 O8 S4 -","4","1","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.0761","0.0506","","","0.1046","0.1166","","","","","","1.101","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119113","5.4909","0.0003","15.4713","0.0009","26.0024","0.0015","90","","90","","90","","2208.9","0.2","176","2","176","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea","","- C21 H26 Cl2 N4 O2 -","- C21 H26 Cl2 N4 O2 -","- C84 H104 Cl8 N16 O8 -","4","1","","Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald","Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues","Med. Chem. Commun.","2016","7","7","1421","","10.1039/C6MD00262E","","","0.71073","MoKα","","0.0612","0.0467","","","0.0793","0.0832","","","","","","1.078","","","","has coordinates","185074","2020-10-21","18:00:00",""
"7119184","11.735","0.0005","9.4232","0.0005","18.5619","0.001","90","","102.544","0.002","90","","2003.6","0.17","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H28 O5 -","- C23 H28 O5 -","- C92 H112 O20 -","4","1","","Herdman, Christine A.; Strecker, Tracy E.; Tanpure, Rajendra P.; Chen, Zhi; Winters, Alex; Gerberich, Jeni; Liu, Li; Hamel, Ernest; Mason, Ralph P.; Chaplin, David J.; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of benzocyclooctene-based and indene-based anticancer agents that function as inhibitors of tubulin polymerization","Med. Chem. Commun.","2016","7","12","2418","","10.1039/C6MD00459H","","","0.71073","MoKα","","0.0879","0.0541","","","0.1131","0.1267","","","","","","1.025","","","","has coordinates","190226","2020-10-21","18:00:00",""
"7119185","16.641","0.0012","11.1239","0.0008","20.557","0.0013","90","","90","","90","","3805.4","0.5","150","2","150","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C22 H26 O5 -","- C22 H26 O5 -","- C176 H208 O40 -","8","1","","Herdman, Christine A.; Strecker, Tracy E.; Tanpure, Rajendra P.; Chen, Zhi; Winters, Alex; Gerberich, Jeni; Liu, Li; Hamel, Ernest; Mason, Ralph P.; Chaplin, David J.; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of benzocyclooctene-based and indene-based anticancer agents that function as inhibitors of tubulin polymerization","Med. Chem. Commun.","2016","7","12","2418","","10.1039/C6MD00459H","","","0.71073","MoKα","","0.0476","0.0365","","","0.0902","0.0964","","","","","","1.029","","","","has coordinates","190226","2020-10-21","18:00:00",""
"7119186","14.181","0.002","12.844","0.0009","11.3534","0.0008","90","","105.364","0.008","90","","1994","0.4","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H27 Cl2 N3 O2 -","- C20 H27 Cl2 N3 O2 -","- C80 H108 Cl8 N12 O8 -","4","1","","Wenker, Yvonne; Soeberdt, Michael; Daniliuc, Constantin; Ständer, Sonja; Schepmann, Dirk; Wünsch, Bernhard","Synthesis and pharmacological evaluation of conformationally restricted κ-opioid receptor agonists","Med. Chem. Commun.","2016","7","12","2368","","10.1039/C6MD00441E","","","1.54178","CuKα","","0.0397","0.0368","","","0.0935","0.0959","","","","","","1.04","","","","has coordinates","190225","2020-10-21","18:00:00",""
"7119187","8.9464","0.0009","12.8728","0.0011","9.7816","0.0007","90","","95.947","0.008","90","","1120.44","0.17","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H10 N4 S -","- C11 H10 N4 S -","- C44 H40 N16 S4 -","4","1","","Todorović, Tamara R.; Vukašinović, Jelena; Portalone, Gustavo; Suleiman, Sherif; Gligorijević, Nevenka; Bjelogrlić, Snezana; Jovanović, Katarina; Radulović, Siniša; Anđelković, Katarina; Cassar, Analisse; Filipović, Nenad R.; Schembri-Wismayer, Pierre","(Chalcogen)semicarbazones and their cobalt complexes differentiate HL-60 myeloid leukaemia cells and are cytotoxic towards tumor cell lines","Med. Chem. Commun.","2017","8","1","103","","10.1039/C6MD00501B","","","0.710689","MoKα","","0.0492","0.0393","","","0.1026","0.11","","","","","","1.064","","","","has coordinates","191693","2020-10-21","18:00:00",""
"7119188","21.752","0.003","10.0815","0.0009","13.905","0.002","90","","124.39","0.02","90","","2516.3","0.8","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H24 Cl2 Co N8 O4 -","- C22 H24 Cl2 Co N8 O4 -","- C88 H96 Cl8 Co4 N32 O16 -","4","0.5","","Todorović, Tamara R.; Vukašinović, Jelena; Portalone, Gustavo; Suleiman, Sherif; Gligorijević, Nevenka; Bjelogrlić, Snezana; Jovanović, Katarina; Radulović, Siniša; Anđelković, Katarina; Cassar, Analisse; Filipović, Nenad R.; Schembri-Wismayer, Pierre","(Chalcogen)semicarbazones and their cobalt complexes differentiate HL-60 myeloid leukaemia cells and are cytotoxic towards tumor cell lines","Med. Chem. Commun.","2017","8","1","103","","10.1039/C6MD00501B","","","0.710689","MoKα","","0.055","0.0415","","","0.0951","0.1034","","","","","","1.052","","","","has coordinates","191693","2020-10-21","18:00:00",""
"7119189","10.3016","0.0006","10.5421","0.0007","14.5516","0.001","80.662","0.006","89.829","0.005","65.733","0.006","1418.01","0.18","298","2","298","2","","","","","","","","7","P -1","-P 1","2","","","","- C24 H18 Cl Co N8 O5 S3 -","- C24 H18 Cl Co N8 O5 S3 -","- C48 H36 Cl2 Co2 N16 O10 S6 -","2","1","","Todorović, Tamara R.; Vukašinović, Jelena; Portalone, Gustavo; Suleiman, Sherif; Gligorijević, Nevenka; Bjelogrlić, Snezana; Jovanović, Katarina; Radulović, Siniša; Anđelković, Katarina; Cassar, Analisse; Filipović, Nenad R.; Schembri-Wismayer, Pierre","(Chalcogen)semicarbazones and their cobalt complexes differentiate HL-60 myeloid leukaemia cells and are cytotoxic towards tumor cell lines","Med. Chem. Commun.","2017","8","1","103","","10.1039/C6MD00501B","","","0.710689","MoKα","","0.0617","0.0459","","","0.1161","0.1263","","","","","","1.031","","","","has coordinates","191693","2020-10-21","18:00:00",""
"7119190","6.1848","0.0002","13.6417","0.0003","27.9922","0.0007","90","","90","","90","","2361.74","0.11","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C26 H25 F3 N4 O3 -","- C26 H25 F3 N4 O3 -","- C104 H100 F12 N16 O12 -","4","1","","Pettersson, Martin; Johnson, Douglas S.; Rankic, Danica A.; Kauffman, Gregory W.; am Ende, Christopher W.; Butler, Todd W.; Boscoe, Brian; Evrard, Edelweiss; Helal, Christopher J.; Humphrey, John M.; Stepan, Antonia F.; Stiff, Cory M.; Yang, Eddie; Xie, Longfei; Bales, Kelly R.; Hajos-Korcsok, Eva; Jenkinson, Stephen; Pettersen, Betty; Pustilnik, Leslie R.; Ramirez, David S.; Steyn, Stefanus J.; Wood, Kathleen M.; Verhoest, Patrick R.","Discovery of cyclopropyl chromane-derived pyridopyrazine-1,6-dione γ-secretase modulators with robust central efficacy","Med. Chem. Commun.","2017","8","4","730","","10.1039/C6MD00406G","","","1.54178","CuKα","","0.0476","0.0444","","","0.1073","0.1101","","","","","","1.068","","","","has coordinates,has disorder","196473","2020-10-21","18:00:00",""
"7119191","11.2699","0.0009","17.6804","0.0014","14.9326","0.0012","90","","109.088","0.003","90","","2811.8","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H36 Ga I N4 O4 -","- C26 H36 Ga I N4 O4 -","- C104 H144 Ga4 I4 N16 O16 -","4","1","","Sivapackiam, Jothilingam; Harpstrite, Scott E.; Rath, Nigam P.; Sharma, Vijay","67Ga-metalloprobes: monitoring the impact of geometrical isomers on accumulation profiles in rat cardiomyoblasts and human breast carcinoma cells","Med. Chem. Commun.","2017","8","1","158","","10.1039/C6MD00474A","","","0.71073","MoKα","","0.0309","0.0228","","","0.0505","0.0534","","","","","","1.029","","","","has coordinates,has disorder","191692","2020-10-21","18:00:00",""
"7119580","10.5841","0.0002","29.3409","0.0006","22.5449","0.0006","90","","114.077","0.002","90","","6392.1","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Fe(III) complex 1","","","- C20 H12 Cl5 Fe N2 O2 -","- C20 H12 Cl5 Fe N2 O2 -","- C240 H144 Cl60 Fe12 N24 O24 -","12","3","","Zou, Bi-Qun; Qin, Qi-Pin; Bai, Yu-Xia; Cao, Qian-Qian; Zhang, Ye; Liu, Yan-Cheng; Chen, Zhen-Feng; Liang, Hong","Synthesis and antitumor mechanism of a new iron(iii) complex with 5,7-dichloro-2-methyl-8-quinolinol as ligands","Med. Chem. Commun.","2017","8","3","633","","10.1039/C6MD00644B","","x-ray","0.71073","MoKα","","0.0676","0.0411","","","0.0841","0.0949","","","","","","1.034","","","","has coordinates","195145","2020-10-21","18:00:00",""
"7119776","5.9676","0.0016","16.491","0.004","16.558","0.005","97.004","0.004","93.026","0.004","92.51","0.003","1613","0.8","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H45 N O5 S -","- C32 H45 N O5 S -","- C64 H90 N2 O10 S2 -","2","1","","Zhou, Nan; Feng, Tian; Shen, Xin; Cui, Jiahui; Wu, Rangxin; Wang, Libin; Wang, Siwang; Zhang, Shengyong; Chen, Hui","Synthesis, characterization, and radioprotective activity of α, β-unsaturated aryl sulfones analogs and their Tempol conjugates","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00017K","","","0.71073","MoKα","","0.093","0.0508","","","0.1111","0.1248","","","","","","1.066","","","","has coordinates,has disorder","194121","2020-10-21","18:00:00",""
"7119777","23.6905","0.0018","12.9222","0.001","8.2629","0.0006","90","","92.98","0.002","90","","2526.1","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H29 Cl N O5 S -","- C25 H29 Cl N O5 S -","- C100 H116 Cl4 N4 O20 S4 -","4","1","","Zhou, Nan; Feng, Tian; Shen, Xin; Cui, Jiahui; Wu, Rangxin; Wang, Libin; Wang, Siwang; Zhang, Shengyong; Chen, Hui","Synthesis, characterization, and radioprotective activity of α, β-unsaturated aryl sulfones analogs and their Tempol conjugates","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00017K","","","0.71073","MoKα","","0.0685","0.0462","","","0.14","0.1685","","","","","","1.078","","","","has coordinates","194121","2020-10-21","18:00:00",""
"7119778","8.7758","0.0003","10.3761","0.0004","16.7996","0.0006","90","","90","","90","","1529.75","0.1","104.8","","104.8","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C17 H15 Cl N2 O3 -","- C17 H15 Cl N2 O3 -","- C68 H60 Cl4 N8 O12 -","4","1","","Yang, Dongyan; wan, chuan; He, Mengmeng; Che, chuanliang; Xiao, Yumei; bin, fu; Qin, Zhaohai","Design, synthesis, crystal structure and fungicidal activity of (E)-5-(methoxyimino)-3,5-dihydrobenzo[e][1,2]oxazepin-4(1H)-one analogues","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00025A","","","0.7107","MoKα","","0.0337","0.0306","","","0.0655","0.0675","","","","","","1.043","","","","has coordinates","194122","2020-10-21","18:00:00",""
"7119837","9.9885","0.0004","8.6548","0.0004","18.3874","0.0007","90","","103.256","0.004","90","","1547.21","0.11","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H20 Cl N3 O2 -","- C16 H20 Cl N3 O2 -","- C64 H80 Cl4 N12 O8 -","4","1","","Sundriyal, Sandeep; Chen, Patty; Lubin, Alexandra; Lueg, Gregor; Lu, Fengling; White, Andrew J. P.; Malmquist, Nicholas; Vedadi, Masoud; Scherf, Artur; Fuchter, Matthew","Identification of diaminoquinazoline histone lysine methyltransferase structure activity relationships that allow for segregation of human G9a inhibition and anti-Plasmodium activity","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00052A","","","0.71073","MoKα","","0.0505","0.0379","","","0.0821","0.09","","","","","","1.052","","","","has coordinates","194288","2020-10-21","18:00:00",""
"7120055","9.859","0.003","13.57","0.005","17.593","0.006","90","","90","","90","","2353.7","1.4","296","","296.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H32 O4 S2 -","- C24 H32 O4 S2 -","- C96 H128 O16 S8 -","4","1","","Cheng, Chunru; Liu, Yi; Liang, Ren-Ming; Ma, Qing-Ping; Xu, Kai; Liang, Xin-Yong; Huang, Wei; Sutton, Robert; Ding, Jie; ONeill, P M","Synthesis of Thioether Andrographolide Derivatives and Their Inhibitory Effect Against Cancer Cells","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00169J","","","0.71073","MoKα","","0.1011","0.0575","","","0.1611","0.1915","","","","","","1.009","","","","has coordinates,has disorder","195864","2020-10-21","18:00:00",""
"7120252","10.634","0.002","13.31","0.003","24.836","0.006","75.38","0.011","87.42","0.011","67.005","0.013","3125.5","1.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","2-formyl-N-(5-(trifluoromethyl)pyridin-2-yl)quinoline-8-carboxamide","","- C17.75 H11.5 F3 N3 O2.25 -","- C17.75 H11.5 F3 N3 O2.25 -","- C142 H92 F24 N24 O18 -","8","4","","Fairhurst, Robin A.; Knoepfel, Thomas; Leblanc, Catherine; Buschmann, Nicole; Gaul, Christoph; Blank, Jutta; Galuba, Inga; Trappe, Jörg; Zou, Chao; Voshol, Johannes; Genick, Christine; Brunet-Lefeuvre, Peggy; Bitsch, Francis; Graus-Porta, Diana; Furet, Pascal","Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00213K","","","1.54178","CuKα","","0.0651","0.0551","","","0.1446","0.1547","","","","","","1.017","","","","has coordinates,has disorder","197678","2020-10-21","18:00:00",""
"7120376","17.1277","0.0016","9.9821","0.0009","10.6929","0.0009","90","","96.349","0.002","90","","1817","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-acetyl-4,7-dimethyl-5-[3-(morpholin-4-yl)propoxycoumarin","","- C20 H25 N O5 -","- C20 H25 N O5 -","- C80 H100 N4 O20 -","4","1","","Ostrowska, Kinga; Grzeszczuk, David; Głuch-Lutwin, Monika; Gryboś, Anna; Siwek, Agata; Dobrzycki, Lukasz; Trzaskowski, Bartosz","Development of selective agents targeting serotonin 5HT1A receptors with subnanomolar activities based on a coumarin core","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00281E","","","0.71073","MoKα","","0.0553","0.044","","","0.1122","0.1238","","","","","","1.065","","","","has coordinates,has disorder","198356","2020-10-21","18:00:00",""
"7120377","7.7995","0.0006","9.8117","0.0008","14.8527","0.0012","78.625","0.0019","82.405","0.0018","69.9762","0.0018","1044.36","0.14","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","4,7-dimethyl-5-{3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy}coumarin","","- C24 H27 F N2 O3 -","- C24 H27 F N2 O3 -","- C48 H54 F2 N4 O6 -","2","1","","Ostrowska, Kinga; Grzeszczuk, David; Głuch-Lutwin, Monika; Gryboś, Anna; Siwek, Agata; Dobrzycki, Lukasz; Trzaskowski, Bartosz","Development of selective agents targeting serotonin 5HT1A receptors with subnanomolar activities based on a coumarin core","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00281E","","","0.71073","MoKα","","0.0377","0.0332","","","0.0859","0.0899","","","","","","1.042","","","","has coordinates","198356","2020-10-21","18:00:00",""
"7120487","12.598","0.013","15.985","0.017","12.834","0.013","90","","93.364","0.018","90","","2580","5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H27 N2 O7 P -","- C24 H27 N2 O7 P -","- C96 H108 N8 O28 P4 -","4","1","","Yu, Yan-Cheng; Kuang, Wen-Bin; Huang, Ri-Zhen; Fang, Yi-Lin; Zhang, Ye; Chen, Zhengfeng; Ma, Xian-li","Design, synthesis and pharmacological evaluation of new 2-oxo-quinoline derivatives containing α-aminophosphonates as potential antitumor agents","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00098G","","","0.71073","MoKα","","0.2159","0.0724","","","0.144","0.1983","","","","","","0.934","","","","has coordinates","199033","2020-10-21","18:00:00",""
"7120488","8.0905","0.0008","11.3328","0.0017","11.78","0.004","91.967","0.017","90.537","0.014","99.464","0.01","1064.6","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H24 N3 O7 P -","- C21 H24 N3 O7 P -","- C42 H48 N6 O14 P2 -","2","1","","Yu, Yan-Cheng; Kuang, Wen-Bin; Huang, Ri-Zhen; Fang, Yi-Lin; Zhang, Ye; Chen, Zhengfeng; Ma, Xian-li","Design, synthesis and pharmacological evaluation of new 2-oxo-quinoline derivatives containing α-aminophosphonates as potential antitumor agents","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00098G","","","0.7107","MoKα","","0.149","0.0741","","","0.1522","0.2001","","","","","","1.037","","","","has coordinates","199033","2020-10-21","18:00:00",""
"7120489","8.405","0.002","16.66","0.003","16.156","0.003","90","","99.29","0.02","90","","2232.6","0.8","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H26 N O5 P -","- C22 H26 N2 O5 P -","- C88 H104 N8 O20 P4 -","4","1","","Yu, Yan-Cheng; Kuang, Wen-Bin; Huang, Ri-Zhen; Fang, Yi-Lin; Zhang, Ye; Chen, Zhengfeng; Ma, Xian-li","Design, synthesis and pharmacological evaluation of new 2-oxo-quinoline derivatives containing α-aminophosphonates as potential antitumor agents","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00098G","","","0.71073","MoKα","","0.1627","0.0725","","","0.1538","0.2195","","","","","","1.023","","","","has coordinates","199033","2020-10-21","18:00:00",""
"7120752","13.541","0.008","14.426","0.008","14.744","0.009","68.437","0.012","74.165","0.011","86.838","0.011","2574","3","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C42 H40 Cl Cu2 N12 O4 S3 -","- C42 H40 Cl Cu2 N12 O4 S3 -","- C84 H80 Cl2 Cu4 N24 O8 S6 -","2","1","","Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia","Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00415J","","","0.71073","MoKα","","0.2066","0.143","","","0.4065","0.4264","","","","","","1.037","","","","has coordinates","201879","2020-10-21","18:00:00",""
"7120753","9.0501","0.0015","23.867","0.004","14.345","0.002","90","","91.847","0.003","90","","3096.9","0.8","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H30 Ga N9 O5 S2 -","- C28 H26 Ga N9 O5 S2 -","- C112 H104 Ga4 N36 O20 S8 -","4","1","","Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia","Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00415J","","","0.71073","MoKα","","0.1052","0.0698","","","0.2144","0.2301","","","","","","0.959","","","","has coordinates","201879","2020-10-21","18:00:00",""
"7120754","19.8872","0.0019","15.2811","0.0014","20.7702","0.0019","90","","90","","90","","6312","1","296","2","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C28 H28 In N9 O4 S2 -","- C28 H26 In N9 O4 S2 -","- C224 H208 In8 N72 O32 S16 -","8","1","","Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia","Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities","Med. Chem. Commun.","2017","","","","","10.1039/C7MD00415J","","","0.71073","MoKα","","0.0965","0.0427","","","0.1035","0.113","","","","","","0.854","","","","has coordinates","201879","2020-10-21","18:00:00",""