view data/Sample2.csv @ 0:4816e4a8ae95 draft default tip

Uploaded

"Name","MolecularFormula","MolecularWeight","ExactMass","HeavyAtoms","Rings","AromaticRings","MolecularVolume","RotatableBonds","HydrogenBondDonors","HydrogenBondAcceptors","SLogP","SMR","TPSA","Fsp3Carbons","Sp3Carbons","MolecularComplexity"
"Fluprednidene","C22H27FO5","390.45","390.1843","28","4","0","376.54","2","3","5","2.96","101.95","94.83","0.64","14","53"
"Mitiglinide","C19H25NO3","315.41","315.1834","23","3","1","313.45","5","1","4","3.54","88.90","57.61","0.58","11","50"
"Flurandrenolide","C24H33FO6","436.51","436.2261","31","5","0","412.85","2","2","6","4.22","111.67","97.20","0.83","20","56"
"Tipifarnib","C27H22Cl2N4O","489.40","488.1171","34","5","5","408.25","4","1","5","6.40","138.47","65.84","0.11","3","64"
"Roxifiban","C21H29N5O6","447.48","447.2118","32","2","1","422.86","14","4","11","2.18","118.31","167.26","0.48","10","78"
"Salazosulfadimidine","C19H17N5O5S","427.43","427.0950","30","3","3","355.90","5","3","10","4.79","108.04","154.20","0.11","2","76"
"Triamcinolone benetonide","C35H42FNO8","623.71","623.2894","45","6","1","592.63","8","2","9","6.04","163.95","132.37","0.60","21","70"
"Cinoctramide","C19H27NO4","333.42","333.1940","24","2","1","334.60","5","0","5","4.09","95.78","48.00","0.53","10","52"
"Granisetron","C18H24N4O","312.41","312.1950","23","4","2","288.31","2","1","5","3.18","91.93","50.16","0.56","10","67"
"Pirazmonam","C22H24N10O12S2","684.62","684.1017","46","4","2","538.74","10","7","22","0.32","154.54","316.19","0.32","7","99"
"Prednimustine","C35H45Cl2NO6","646.64","645.2624","44","5","1","614.40","13","2","7","7.41","175.43","104.14","0.63","22","63"
"Tecadenoson","C14H19N5O5","337.33","337.1386","24","4","2","267.91","4","4","10","0.64","84.70","138.92","0.64","9","72"
"Prednisolone acetate","C23H30O6","402.48","402.2042","29","4","0","396.56","4","2","6","2.99","106.11","100.90","0.70","16","47"
"Fosfestrol","C18H22O8P2","428.31","428.0790","28","2","2","364.94","8","4","8","5.04","105.07","133.52","0.22","4","43"
"Tirilazad","C38H52N6O2","624.86","624.4152","46","8","1","618.64","6","0","8","8.02","187.62","72.88","0.68","26","68"
"Hydrocortisone succinate","C25H34O8","462.53","462.2254","33","4","0","448.74","7","3","8","3.05","117.40","138.20","0.76","19","47"
"Sizofiran","C24H42O21","666.58","666.2219","45","4","0","558.91","10","14","21","-2.88","146.09","356.11","1.00","24","34"
"Gadobenic","C22H31N3O11","513.50","513.1959","36","1","1","474.47","20","5","14","1.75","127.44","205.45","0.50","11","45"
"Flunarizine","C26H26F2N2","404.49","404.2064","30","4","3","383.96","6","0","2","6.81","120.58","6.48","0.23","6","38"
"Estramustine phosphate","C23H32Cl2NO6P","520.38","519.1344","33","4","1","449.55","9","2","7","7.07","129.21","96.30","0.70","16","67"
"Saperconazole","C35H38F2N8O4","672.72","672.2984","49","7","5","574.02","11","0","12","7.44","181.63","108.84","0.37","13","84"
"Methyltestosterone","C20H30O2","302.45","302.2246","22","4","0","317.42","0","1","2","4.56","87.85","37.30","0.85","17","41"
"Epoprostenol","C20H32O5","352.47","352.2250","25","2","0","365.87","10","3","5","4.27","97.49","89.06","0.75","15","44"
"Itasetron","C16H20N4O2","300.36","300.1586","22","4","2","262.50","3","2","6","3.11","85.66","70.13","0.50","8","65"
"Oxymesterone","C20H30O3","318.45","318.2195","23","4","0","326.21","0","2","3","4.44","89.42","57.53","0.85","17","42"
"Aztreonam","C13H17N5O8S2","435.43","435.0519","28","2","1","344.34","7","3","13","-0.28","95.65","206.03","0.46","6","86"
"Tesaglitazar","C20H24O7S","408.47","408.1243","28","2","2","369.60","11","1","7","4.62","105.84","99.13","0.35","7","61"
"Prazocillin","C19H18Cl2N4O4S","469.34","468.0426","30","4","2","372.99","4","2","8","3.88","115.35","104.53","0.37","7","75"
"Cefodizime","C20H20N6O7S4","584.67","584.0276","37","4","2","458.49","10","4","13","2.14","140.68","197.40","0.35","7","82"
"Hydrocortisone buteprate","C28H40O7","488.61","488.2774","35","4","0","491.85","9","1","7","4.95","129.60","106.97","0.79","22","47"
"Efegatran","C21H32N6O3","416.52","416.2536","30","2","1","410.13","12","5","9","1.18","117.39","140.41","0.52","11","58"
"Pazufloxacin","C16H15FN2O4","318.30","318.1016","23","4","2","261.51","2","2","6","2.92","81.03","96.62","0.38","6","68"
"Belotecan","C25H27N3O4","433.50","433.2002","32","5","3","390.96","5","2","7","4.09","122.48","95.52","0.40","10","79"
"Ethyl loflazepate","C18H14ClFN2O3","360.77","360.0677","25","3","2","306.97","4","1","5","3.77","93.54","67.76","0.17","3","67"
"Febarbamate","C20H27N3O6","405.44","405.1900","29","2","1","386.20","11","2","9","2.83","105.83","128.03","0.50","10","71"
"Methoserpidine","C33H40N2O9","608.68","608.2734","44","6","3","549.95","10","1","11","5.16","162.62","117.78","0.52","17","66"
"Quadrosilan","C18H28O4Si4","420.75","420.1065","26","3","2","422.44","2","0","4","3.43","114.69","45.20","0.33","6","38"
"Eletriptan","C22H26N2O2S","382.52","382.1715","27","4","3","346.63","6","1","4","5.60","111.32","53.17","0.36","8","67"
"Cefuroxime pivoxetil","C23H28N4O11S","568.55","568.1475","39","3","1","493.92","14","2","15","1.95","135.60","198.29","0.48","11","83"
"Buparvaquone","C21H26O3","326.43","326.1882","24","3","1","334.41","3","1","3","5.12","94.28","54.37","0.52","11","41"
"Dexloxiglumide","C21H30Cl2N2O5","461.38","460.1532","30","1","1","429.13","14","2","7","5.15","119.17","95.94","0.57","12","60"
"Alcuronium","C44H50N4O2+2","666.89","666.3934","50","11","2","644.54","6","2","6","8.90","204.39","46.94","0.45","20","56"
"Allylestrenol","C21H32O","300.48","300.2453","22","4","0","325.93","2","1","1","5.54","91.98","20.23","0.81","17","40"
"Tiprostanide","C33H45NO6S","583.78","583.2968","41","3","2","579.07","18","3","7","7.71","166.33","112.93","0.55","18","63"
"Oxitropium","C19H26NO4+","332.41","332.1862","24","4","1","313.84","6","1","5","3.45","91.89","59.06","0.63","12","69"
"Buprenorphine","C29H41NO4","467.64","467.3036","34","8","1","447.28","5","2","5","6.13","133.23","64.23","0.79","23","65"
"Stenbolone","C20H30O2","302.45","302.2246","22","4","0","317.42","0","1","2","4.41","87.78","37.30","0.85","17","40"
"Moctamide","C33H47NO","473.73","473.3658","35","2","2","528.97","18","1","2","9.21","151.57","29.10","0.48","16","45"
"Niguldipine","C36H39N3O6","609.71","609.2839","45","5","3","585.64","12","1","9","7.16","173.26","111.01","0.33","12","67"
"Nalfurafine","C28H32N2O5","476.56","476.2311","35","7","2","432.11","5","2","7","4.80","132.12","88.45","0.54","15","70"
"Detorubicin","C33H39NO14","673.66","673.2371","48","5","1","614.42","12","5","15","3.89","169.53","232.67","0.52","17","65"
"Ropizine","C24H26N4","370.49","370.2157","28","4","3","359.22","5","0","4","5.27","116.40","31.73","0.25","6","48"
"Sildenafil","C22H30N6O4S","474.58","474.2049","33","4","3","408.21","6","1","10","4.86","128.52","113.42","0.50","11","95"
"Carumonam","C12H14N6O10S2","466.40","466.0213","30","2","1","352.98","10","5","16","-0.48","98.21","253.90","0.33","4","84"
"Oxametacin","C19H17ClN2O4","372.80","372.0877","26","3","3","316.09","4","2","6","3.52","97.90","80.56","0.16","3","73"
"Tenoxicam","C13H11N3O4S2","337.37","337.0191","22","3","2","261.28","2","2","7","2.72","81.73","99.60","0.08","1","83"
"Clofarabine","C10H11ClFN5O3","303.68","303.0534","20","3","2","214.77","2","3","8","0.79","68.67","121.38","0.50","5","71"
"Clindamycin","C18H34ClN2O8PS","504.96","504.1462","31","2","0","438.47","9","5","10","3.42","122.10","150.86","0.94","17","79"
"Ranitidine","C13H22N4O3S","314.40","314.1413","21","1","1","288.52","10","2","7","2.03","85.38","83.58","0.54","7","69"
"Tinofedrine","C20H21NOS2","355.52","355.1065","24","3","3","320.47","7","2","2","5.52","105.59","32.26","0.20","4","48"
"Isospaglumic acid","C11H16N2O8","304.25","304.0907","21","0","0","277.98","9","5","10","-1.03","67.32","170.10","0.55","6","41"
"Anagestone acetate","C24H36O3","372.54","372.2664","27","4","0","392.77","3","0","3","5.76","106.56","43.37","0.83","20","38"
"Darunavir","C27H37N3O7S","547.66","547.2352","38","4","2","498.98","12","3","10","5.74","145.65","144.56","0.52","14","90"
"Ciprostene","C22H36O4","364.52","364.2614","26","2","0","391.68","10","3","4","5.03","104.83","77.76","0.77","17","40"
"Inogatran","C21H38N6O4","438.56","438.2955","31","2","0","437.74","12","6","10","2.08","120.50","160.64","0.81","17","60"
"Ouabain","C29H44O12","584.65","584.2833","41","6","0","536.30","4","8","12","1.92","144.70","210.74","0.90","26","55"
"Desoxycortone","C21H30O3","330.46","330.2195","24","4","0","340.87","2","1","3","3.98","92.78","54.37","0.81","17","44"
"Hydroxyprogesterone caproate","C27H40O4","428.60","428.2927","31","4","0","450.82","7","0","4","6.26","120.87","60.44","0.81","22","39"
"Triclabendazole","C14H9Cl3N2OS","359.66","357.9501","21","3","3","257.43","3","1","3","5.88","89.35","37.91","0.07","1","61"
"Eprosartan","C23H24N2O4S","424.51","424.1457","30","3","3","385.95","10","2","6","4.74","116.98","92.42","0.26","6","58"
"Nifurfoline","C13H15N5O6","337.29","337.1022","24","3","1","277.38","5","0","11","1.50","81.61","123.80","0.46","6","74"
"Clometocillin","C17H18Cl2N2O5S","433.31","432.0313","27","3","1","353.72","5","2","7","3.46","103.92","95.94","0.47","8","66"
"Hydrocortamate","C27H41NO6","475.62","475.2934","34","4","0","479.40","8","2","7","4.39","129.79","104.14","0.81","22","59"
"Medrysone","C22H32O3","344.49","344.2351","25","4","0","358.17","1","1","3","4.23","97.33","54.37","0.82","18","40"
"Desoxycorticosterone acetate","C23H32O4","372.50","372.2301","27","4","0","381.62","4","0","4","4.55","102.33","60.44","0.78","18","40"
"Sitogluside","C35H60O6","576.85","576.4390","41","5","0","602.36","9","4","6","7.85","164.41","101.45","0.94","33","53"
"Quingestrone","C26H38O2","382.58","382.2872","28","5","0","406.22","3","0","2","6.89","113.19","26.30","0.81","21","36"
"Clocortolone acetate","C24H30ClFO5","452.94","452.1766","31","4","0","426.35","4","1","5","4.71","115.08","80.67","0.71","17","48"
"Zorubicin","C34H35N3O10","645.66","645.2322","47","6","3","576.48","6","6","13","3.68","169.24","212.30","0.35","12","74"
"Novobiocin","C31H36N2O11","612.62","612.2319","44","4","3","552.37","9","5","13","5.96","161.59","202.08","0.39","12","69"
"Mexrenoate","C24H34O6","418.52","418.2355","30","4","0","416.50","5","2","6","3.80","109.93","100.90","0.79","19","45"
"Trospium","C25H30NO3+","392.51","392.2226","29","5","2","377.67","5","1","4","5.20","113.55","46.53","0.48","12","54"
"Calcipotriol","C27H40O3","412.60","412.2977","30","4","0","442.03","5","3","3","5.95","123.30","60.69","0.70","19","42"
"Nandrolone decanoate","C28H44O3","428.65","428.3290","31","4","0","461.97","10","0","3","7.47","125.10","43.37","0.86","24","38"
"Estradiol valerate","C23H32O3","356.50","356.2351","26","4","1","361.93","5","1","3","5.64","102.64","46.53","0.70","16","43"
"Cinmetacin","C21H19NO4","349.38","349.1314","26","3","3","321.84","5","1","5","3.94","100.67","68.53","0.14","3","59"
"Dimoxaprost","C21H34O6","382.49","382.2355","27","1","0","401.68","12","3","6","3.88","105.28","104.06","0.71","15","44"
"Moxestrol","C21H26O3","326.43","326.1882","24","4","1","324.69","1","2","3","3.81","93.71","49.69","0.62","13","45"
"Piriqualone","C22H17N3O","339.39","339.1372","26","4","4","306.23","3","0","4","5.16","105.35","47.78","0.05","1","52"
"Phenazocine","C22H27NO","321.46","321.2093","24","4","2","321.87","3","1","2","5.02","99.94","23.47","0.45","10","54"
"Carsatrin","C25H26F2N6OS","496.58","496.1857","35","5","4","414.70","8","2","7","5.33","134.45","81.17","0.32","8","69"
"Hydrocortisone cypionate","C29H42O6","486.64","486.2981","35","5","0","490.64","7","2","6","5.16","131.72","100.90","0.83","24","47"
"Chlormadinone","C21H27ClO3","362.89","362.1649","25","4","0","353.44","1","1","3","4.47","97.55","54.37","0.71","15","46"
"Melengestrol","C25H32O4","396.52","396.2301","29","4","0","410.94","3","0","4","5.03","111.45","60.44","0.64","16","39"
"Ceftezole","C13H12N8O4S3","440.48","440.0144","28","4","2","319.79","7","2","12","0.20","100.14","156.09","0.38","5","74"
"Enviradene","C19H21N3O2S","355.45","355.1354","25","3","3","315.45","3","1","5","5.02","103.35","77.98","0.21","4","68"
"Hydroxyprogesterone","C21H30O3","330.46","330.2195","24","4","0","340.87","1","1","3","4.12","92.85","54.37","0.81","17","42"
"Finrozole","C18H15FN4O","322.34","322.1230","24","3","3","282.64","5","1","5","2.77","85.94","74.73","0.17","3","52"
"Pentagestrone","C26H38O3","398.58","398.2821","29","5","0","415.01","3","1","3","6.30","115.16","46.53","0.81","21","42"
"Mepitiostane","C25H40O2S","404.65","404.2749","28","6","0","402.99","3","0","2","7.57","117.41","18.46","1.00","25","41"