view mayachemtool/mayachemtools/data/Sample1.csv @ 0:68300206e90d draft default tip

Uploaded

"Name","MolecularFormula","MolecularWeight","ExactMass","HeavyAtoms","Rings","AromaticRings","MolecularVolume","RotatableBonds","HydrogenBondDonors","HydrogenBondAcceptors","SLogP","SMR","TPSA","Fsp3Carbons","Sp3Carbons","MolecularComplexity"
"Spirilene","C24H28FN3O","393.50","393.2216","29","4","2","379.26","5","1","4","5.19","116.99","35.58","0.38","9","71"
"Etonogestrel","C22H28O2","324.46","324.2089","24","4","0","344.10","1","1","2","4.34","95.53","37.30","0.68","15","43"
"Diacetylmorphine","C21H23NO5","369.41","369.1576","27","5","1","338.27","4","0","6","3.13","98.79","67.14","0.52","11","60"
"Maraviroc","C29H41F2N5O","513.67","513.3279","37","5","2","486.75","8","1","6","7.09","141.51","63.05","0.69","20","72"
"Melagatran","C22H31N5O4","429.51","429.2376","31","3","1","412.86","9","5","9","1.95","117.43","148.61","0.55","12","62"
"Elzasonan","C22H23Cl2N3OS","448.41","447.0939","29","4","2","387.52","3","0","4","6.57","128.34","26.79","0.32","7","62"
"Phthalylsulfathiazole","C22H28N2O2","352.47","352.2151","26","3","2","351.38","7","1","4","4.55","106.95","55.56","0.41","9","56"
"Tezosentan","C27H27N9O6S","605.62","605.1805","43","5","5","492.65","11","3","15","4.70","154.17","200.11","0.22","6","95"
"Diosmin","C28H32O15","608.54","608.1741","43","5","3","509.19","7","8","15","2.96","149.14","242.34","0.46","13","49"
"Perindopril","C19H32N2O5","368.47","368.2311","26","2","0","370.57","9","2","7","3.37","99.10","95.94","0.84","16","55"
"Sebriplatin","C11H18N2O4Pt","437.35","437.0914","18","3","0","232.83","0","2","6","0.86","64.99","80.80","0.82","9","63"
"Pivampicillin","C22H29N3O6S","463.55","463.1777","32","3","1","426.95","9","2","9","2.47","119.95","128.03","0.55","12","63"
"Tigemonam","C12H15N5O9S2","437.41","437.0311","28","2","1","335.83","8","4","14","0.48","93.56","210.81","0.42","5","87"
"Tigecycline","C29H39N5O8","585.65","585.2799","42","4","1","551.48","7","7","13","1.66","156.41","205.76","0.52","15","71"
"Ruboxistaurin","C28H28N4O3","468.55","468.2161","35","6","4","416.53","2","1","7","4.37","138.24","70.57","0.29","8","66"
"Anidoxime","C21H27N3O3","369.46","369.2052","27","2","2","363.59","11","1","6","5.23","109.95","63.16","0.33","7","68"
"Leurubicin","C33H40N2O12","656.68","656.2581","47","5","2","596.94","9","7","14","2.54","166.70","237.24","0.52","17","71"
"Algestone","C24H34O4","386.52","386.2457","28","5","0","389.20","1","0","4","5.47","107.08","56.74","0.83","20","43"
"Lutein","C40H56O2","568.87","568.4280","42","2","0","664.38","10","2","2","10.98","185.13","40.46","0.45","18","32"
"Cinfenine","C25H27NO","357.49","357.2093","27","3","3","364.67","9","0","2","6.29","115.12","12.47","0.20","5","43"
"Pinoxepin","C23H27ClN2O2","398.93","398.1761","28","4","2","371.53","5","1","4","5.66","117.32","38.01","0.39","9","58"
"Rotigotine","C19H25NOS","315.47","315.1657","22","3","2","303.48","6","1","2","5.12","95.30","23.47","0.47","9","58"
"Fluoxymesterone","C20H29FO3","336.44","336.2101","24","4","0","332.28","0","2","3","4.19","90.61","57.53","0.85","17","45"
"Mometasone","C22H28Cl2O4","427.36","426.1365","28","4","0","394.74","2","2","4","4.56","110.35","74.60","0.73","16","48"
"Femoxetine","C20H25NO2","311.42","311.1885","23","3","2","308.42","5","0","3","4.66","94.75","21.70","0.40","8","53"
"Lonafarnib","C27H31Br2ClN4O2","638.82","636.0502","36","5","2","486.29","4","1","6","7.05","150.10","79.53","0.52","14","64"
"Benidipine","C28H31N3O6","505.56","505.2213","37","4","2","478.42","9","1","9","5.07","138.71","111.01","0.36","10","71"
"Sertraline","C17H17Cl2N","306.23","305.0738","20","3","2","269.36","2","1","1","5.18","85.78","12.03","0.29","5","44"
"Siratiazem","C24H30N2O4S","442.57","442.1926","31","3","2","419.43","8","0","6","5.29","125.71","59.08","0.42","10","70"
"Brovincamine","C21H25BrN2O3","433.34","432.1049","27","5","2","342.71","3","1","5","4.28","107.42","54.70","0.57","12","73"
"Oxendolone","C20H30O2","302.45","302.2246","22","4","0","317.42","1","1","2","4.41","87.78","37.30","0.85","17","41"
"Paromomycin","C23H45N5O14","615.63","615.2963","42","4","0","535.08","9","13","19","-2.57","147.59","353.53","1.00","23","51"
"Viquidil","C20H24N2O2","324.42","324.1838","24","3","2","316.78","6","1","4","4.19","97.50","51.22","0.40","8","63"
"Tipredane","C22H31FO2S2","410.61","410.1749","27","4","0","392.47","3","1","2","6.31","114.76","37.30","0.77","17","51"
"Tagorizine","C30H36N4O","468.63","468.2889","35","4","3","469.17","10","1","5","6.42","145.93","48.47","0.33","10","56"
"Mycophenolate","C23H31NO7","433.49","433.2101","31","3","1","415.17","10","1","8","4.23","116.37","98.67","0.57","13","65"
"Zuclopenthixol","C24H27ClN2O2S","443.00","442.1482","30","4","2","404.70","7","0","4","6.80","126.66","32.78","0.38","9","60"
"Sulprostone","C23H31NO7S","465.56","465.1821","32","2","1","443.40","11","3","8","3.68","121.85","130.00","0.48","11","70"
"Alclometasone","C22H29ClO5","408.92","408.1704","28","4","0","388.32","2","3","5","3.16","106.65","94.83","0.73","16","50"
"Cyprenorphine","C26H33NO4","423.54","423.2410","31","8","1","392.74","4","2","5","4.88","119.35","64.23","0.69","18","64"
"Ornoprostil","C23H38O6","410.54","410.2668","29","1","0","436.28","15","2","6","3.95","112.20","100.90","0.78","18","41"
"Niperotidine","C20H26N4O5S","434.51","434.1624","30","3","2","383.66","12","2","9","3.33","115.73","106.18","0.40","8","80"
"Lopinavir","C37H48N4O5","628.80","628.3625","46","4","3","622.79","15","4","9","6.33","183.05","120.00","0.43","16","71"
"Temurtide","C20H34N4O12","522.50","522.2173","36","1","0","478.48","13","9","16","-2.10","122.62","269.14","0.75","15","58"
"Tirofiban","C22H36N2O5S","440.60","440.2345","30","2","1","427.44","13","3","7","5.46","120.86","104.73","0.68","15","79"
"Ridogrel","C18H17F3N2O3","366.33","366.1191","26","2","2","318.90","9","1","5","4.41","89.25","71.78","0.28","5","56"
"Cloprostenol","C22H29ClO6","424.92","424.1653","29","2","1","405.65","11","4","6","4.34","112.97","107.22","0.50","11","44"
"Fibracillin","C26H28ClN3O6S","546.04","545.1387","37","4","2","480.18","8","3","9","4.42","141.70","125.04","0.38","10","70"
"Cisapride","C23H29ClFN3O4","465.95","465.1831","32","3","2","418.54","9","2","7","5.07","125.02","86.05","0.43","10","74"
"Mergocriptine","C33H43N5O5","589.73","589.3264","43","7","1","559.87","5","3","10","4.95","165.27","116.52","0.61","20","79"
"Silicristin","C25H22O10","482.44","482.1213","35","5","3","408.06","4","6","10","2.98","120.44","170.28","0.24","6","49"
"Nicodicodine","C24H27N2O4","407.48","407.1971","30","6","1","378.70","4","0","6","4.50","112.41","62.96","0.50","12","64"
"Apadenoson","C23H30N6O6","486.52","486.2227","35","4","2","432.84","6","4","12","1.03","125.33","176.78","0.61","14","81"
"Nitracrine","C18H20N4O2","324.38","324.1586","24","3","3","290.64","6","1","6","4.23","98.54","71.30","0.28","5","68"
"Montirelin","C17H24N6O4S","408.48","408.1580","28","3","1","358.51","6","4","10","0.09","104.96","150.28","0.59","10","65"
"Metrifudil","C18H21N5O4","371.39","371.1594","27","4","3","309.50","5","4","9","1.50","98.86","127.62","0.39","7","76"
"Flutropium","C24H29FNO3+","398.49","398.2131","29","4","2","378.80","7","1","4","5.00","111.35","46.53","0.46","11","65"
"Oxacillin","C19H19N3O5S","401.44","401.1045","28","4","2","340.36","4","2","8","3.04","103.71","112.74","0.37","7","74"
"Betamethasone benzoate","C29H33FO6","496.57","496.2261","36","5","1","475.25","5","2","6","4.90","131.61","100.90","0.55","16","52"
"Dydrogesterone","C21H28O2","312.45","312.2089","23","4","0","329.44","1","0","2","4.50","90.79","34.14","0.71","15","34"
"Ketoconazole","C26H28Cl2N4O4","531.43","530.1488","36","5","3","449.68","7","0","8","6.20","141.05","73.20","0.38","10","75"
"Domitroban","C20H27NO4S","377.50","377.1661","26","3","1","358.05","8","2","5","4.95","100.67","83.47","0.55","11","58"
"Cortisone acetate","C23H30O6","402.48","402.2042","29","4","0","396.56","4","1","6","3.13","104.69","97.74","0.74","17","46"
"Ciclacillin","C15H23N3O4S","341.43","341.1409","23","3","0","309.73","3","3","7","1.71","88.22","112.73","0.80","12","62"
"Meprednisone","C22H28O5","372.45","372.1937","27","4","0","370.47","2","2","5","2.58","99.60","91.67","0.68","15","47"
"Permethrin","C21H20Cl2O3","391.29","390.0789","26","3","2","348.65","7","0","3","6.11","103.30","35.53","0.29","6","39"
"Benazeprilat","C22H24N2O5","396.44","396.1685","29","3","2","372.47","8","3","7","2.95","109.38","106.94","0.32","7","60"
"Tifencillin","C16H18N2O4S2","366.46","366.0708","24","3","1","315.72","5","2","6","2.84","95.36","86.71","0.44","7","64"
"Cefotiam","C18H23N9O4S3","525.63","525.1035","34","4","2","417.29","10","3","13","0.77","129.50","172.46","0.50","9","88"
"Saquinavir","C38H50N6O5","670.84","670.3843","49","5","3","649.73","13","5","11","5.09","191.75","166.75","0.50","19","72"
"Topiramate","C12H21NO8S","339.36","339.0988","22","3","0","278.91","3","1","9","2.97","75.70","125.89","1.00","12","64"
"Solifenacin","C23H26N2O2","362.46","362.1994","27","6","2","340.16","4","0","4","5.29","107.04","32.78","0.43","10","54"
"Thiamine disulfide","C24H34N8O4S2","562.71","562.2144","38","2","2","511.02","13","4","12","2.84","150.54","184.68","0.42","10","70"
"Reserpine","C33H40N2O9","608.68","608.2734","44","6","2","560.85","10","1","11","5.43","163.85","114.02","0.52","17","66"
"Methysergide","C21H27N3O2","353.46","353.2103","26","4","2","335.36","4","2","5","3.08","105.82","57.50","0.48","10","70"
"Ethynerone","C20H23ClO2","330.85","330.1387","23","4","0","324.71","0","1","2","4.41","91.23","37.30","0.65","13","44"
"Cefazedone","C18H15Cl2N5O5S3","548.44","546.9612","33","4","2","409.86","7","2","10","3.89","127.89","134.49","0.33","6","80"
"Menatetrenone","C31H40O2","444.65","444.3028","33","2","1","500.42","11","0","2","8.92","140.82","34.14","0.42","13","33"
"Eclanamine","C16H22Cl2N2O","329.26","328.1109","21","2","1","300.39","4","0","3","4.79","90.38","23.55","0.56","9","52"
"Delmadinone acetate","C23H27ClO4","402.91","402.1598","28","4","0","391.55","3","0","4","4.81","107.01","60.44","0.61","14","42"
"Enprostil","C23H28O6","400.46","400.1886","29","2","1","402.46","11","2","6","3.46","109.73","93.06","0.43","10","44"
"Tosifen","C17H20N2O3S","332.42","332.1195","23","2","2","304.54","6","2","5","3.98","90.20","75.27","0.24","4","60"
"Detajmium bitartrate","C27H42N3O3+","456.64","456.3226","33","7","1","439.57","7","3","6","4.63","133.85","67.17","0.78","21","70"
"Etynodiol","C20H28O2","300.44","300.2089","22","4","0","314.78","0","2","2","3.86","87.90","40.46","0.80","16","40"
"Fursultiamine","C17H26N4O3S2","398.54","398.1446","26","2","1","361.23","9","2","7","3.64","108.20","103.64","0.59","10","74"
"Pirarubicin","C32H37NO12","627.64","627.2316","45","6","2","558.92","7","5","13","3.84","158.26","208.44","0.53","17","66"
"Montelukast","C35H36ClNO3S","586.18","585.2104","41","5","4","545.43","12","2","4","9.23","171.74","70.42","0.31","11","61"
"Mitomycin","C15H18N4O5","334.33","334.1277","24","4","0","293.37","4","3","9","-0.22","82.63","146.89","0.53","8","66"
"Descinolone acetonide","C24H31FO5","418.50","418.2156","30","5","0","401.42","1","1","5","4.88","109.75","76.97","0.75","18","52"
"Dromostanolone propionate","C23H36O3","360.53","360.2664","26","4","0","378.11","3","0","3","5.45","101.96","43.37","0.91","21","34"
"Enalapril","C20H28N2O5","376.45","376.1998","27","2","1","369.05","10","2","7","3.03","102.67","95.94","0.55","11","57"
"Ibacitabine","C9H12IN3O4","353.11","352.9872","17","2","1","214.16","2","3","7","0.83","68.87","112.67","0.56","5","73"
"Biapenem","C15H18N4O4S","350.39","350.1049","24","4","1","292.19","4","1","8","-0.40","85.16","102.37","0.60","9","68"
"Orotirelin","C16H19N7O5","389.37","389.1448","28","3","2","326.31","6","5","12","-0.21","96.68","186.90","0.38","6","65"
"Rivaroxaban","C19H18ClN3O5S","435.88","435.0656","29","4","2","355.57","5","1","8","4.23","111.85","92.32","0.32","6","71"
"Azidocillin","C16H17N5O4S","375.40","375.1001","26","3","1","324.93","5","2","9","2.82","96.04","135.47","0.44","7","66"
"Mubritinib","C25H23F3N4O2","468.47","468.1773","34","4","4","398.77","11","0","6","6.06","120.61","65.97","0.24","6","62"
"Oxazolam","C18H17ClN2O2","328.79","328.0979","23","4","2","285.03","1","1","4","4.07","90.92","43.64","0.28","5","67"
"Cefpodoxime","C15H17N5O6S2","427.46","427.0620","28","3","1","346.36","7","3","11","0.60","103.64","156.44","0.40","6","80"
"Oxiglutatione","C20H32N6O12S2","612.63","612.1520","40","0","0","541.94","21","10","18","-1.59","143.77","317.64","0.60","12","45"