view data/Sample3.csv @ 0:4816e4a8ae95 draft default tip

Uploaded

"Name","MolecularFormula","MolecularWeight","ExactMass","HeavyAtoms","Rings","AromaticRings","MolecularVolume","RotatableBonds","HydrogenBondDonors","HydrogenBondAcceptors","SLogP","SMR","TPSA","Fsp3Carbons","Sp3Carbons","MolecularComplexity"
"Naloxone","C19H21NO4","327.37","327.1471","24","5","1","297.52","2","2","5","2.73","89.79","72.07","0.53","10","59"
"Deprodone propionate","C24H32O5","400.51","400.2250","29","4","0","405.07","4","1","5","4.12","108.82","80.67","0.71","17","43"
"Idarubicin","C26H27NO9","497.49","497.1686","36","5","1","452.01","3","5","10","2.85","129.27","178.68","0.42","11","59"
"Cefaloridine","C19H17N3O4S2","415.49","415.0660","28","4","2","347.44","6","1","7","1.18","106.05","93.42","0.26","5","63"
"Atovaquone","C22H19ClO3","366.84","366.1023","26","4","2","335.74","2","1","3","5.51","100.91","54.37","0.27","6","40"
"Cinanserin","C20H24N2OS","340.48","340.1609","24","2","2","336.22","8","1","3","4.95","105.42","32.34","0.25","5","55"
"Cepharanthine","C37H38N2O6","606.71","606.2730","45","9","4","545.44","2","0","8","7.44","171.68","70.14","0.35","13","61"
"Rescimetol","C33H38N2O8","590.66","590.2628","43","6","2","549.42","9","2","10","5.52","162.12","115.79","0.45","15","68"
"Scopolamine","C17H21NO4","303.35","303.1471","22","4","1","277.92","5","1","5","2.63","82.43","62.30","0.59","10","61"
"Ampicillin","C16H19N3O4S","349.40","349.1096","24","3","1","308.21","4","3","7","1.46","91.08","112.73","0.44","7","59"
"Adenosine triphosphate","C10H16N5O13P3","507.18","506.9957","31","3","2","340.88","8","7","18","0.20","96.95","281.20","0.50","5","76"
"Levopropoxyphene","C22H29NO2","339.47","339.2198","25","2","2","352.74","9","0","3","4.56","102.86","29.54","0.41","9","49"
"Droloxifene","C26H29NO2","387.51","387.2198","29","3","3","390.76","8","1","3","6.27","122.23","32.70","0.23","6","50"
"Estradiol enanthate","C25H36O3","384.55","384.2664","28","4","1","396.53","7","1","3","6.42","111.87","46.53","0.72","18","43"
"Gemifloxacin","C18H20FN5O4","389.38","389.1499","28","4","2","326.47","5","2","9","2.72","101.97","123.04","0.44","8","88"
"Pravastatin","C23H36O7","424.53","424.2461","30","2","0","432.71","11","4","7","3.59","113.49","124.29","0.74","17","44"
"Neomycin","C12H26N4O6","322.36","322.1852","22","2","0","288.18","3","8","10","-1.97","80.77","205.53","1.00","12","46"
"Betamethasone acetate","C24H31FO6","434.50","434.2105","31","4","0","419.93","4","2","6","3.61","111.52","100.90","0.71","17","51"
"Dutasteride","C27H30F6N2O2","528.53","528.2211","37","5","1","463.12","4","2","4","6.86","124.53","58.20","0.63","17","59"
"Nabilone","C24H36O3","372.54","372.2664","27","3","1","391.59","6","1","3","6.55","110.20","48.60","0.71","17","47"
"Rosuvastatin","C22H28FN3O6S","481.54","481.1683","33","2","2","431.84","9","3","9","4.06","123.75","140.92","0.41","9","84"
"Natamycin","C33H47NO13","665.73","665.3047","47","4","0","636.81","3","7","14","3.84","171.82","237.20","0.64","21","56"
"Testosterone ketolaurate","C31H48O4","484.71","484.3553","35","4","0","520.02","12","0","4","7.82","139.34","60.44","0.84","26","39"
"Epristeride","C25H37NO3","399.57","399.2773","29","4","0","418.43","3","2","4","5.39","114.70","66.40","0.76","19","50"
"Tretoquinol","C19H23NO5","345.39","345.1576","25","3","2","317.49","5","3","6","2.84","94.51","80.18","0.37","7","57"
"Sucralose","C12H19Cl3O8","397.63","396.0146","23","2","0","307.39","5","5","8","1.78","85.62","132.98","1.00","12","37"
"Flupenthixol","C23H25F3N2OS","434.52","434.1640","30","4","2","384.25","6","1","3","6.60","117.10","26.71","0.39","9","56"
"Methacycline","C22H22N2O8","442.42","442.1376","32","4","1","397.38","2","6","10","0.42","111.93","181.62","0.32","7","59"
"Alpha-tocopherol acetate","C31H52O3","472.74","472.3916","34","2","1","525.05","14","0","3","9.35","144.55","37.60","0.77","24","43"
"Levoxadrol","C22H27NO2","337.46","337.2042","25","4","2","330.66","3","1","3","5.37","101.37","34.63","0.45","10","57"
"Marimastat","C15H29N3O5","331.41","331.2107","23","0","0","337.09","8","5","8","0.54","85.22","127.76","0.80","12","51"
"Zopiclone","C17H17ClN6O3","388.81","388.1051","27","4","2","317.88","4","0","9","2.71","98.34","91.76","0.35","6","76"
"Eszopiclone","C17H17ClN6O3","388.81","388.1051","27","4","2","317.88","4","0","9","2.71","98.34","91.76","0.35","6","76"
"Ofloxacin","C18H20FN3O4","361.37","361.1438","26","4","1","318.01","2","1","7","3.04","96.56","75.39","0.44","8","70"
"Levofloxacin","C18H20FN3O4","361.37","361.1438","26","4","2","307.11","2","1","7","3.87","97.60","77.08","0.44","8","71"
"Fialuridine","C9H10FIN2O5","372.09","371.9618","18","2","1","218.02","2","3","7","1.52","68.11","106.62","0.56","5","65"
"Fluazacort","C25H30FNO6","459.51","459.2057","33","5","0","433.23","4","1","7","4.09","118.63","104.33","0.68","17","66"
"Formoterol","C19H24N2O4","344.40","344.1736","25","2","2","329.42","8","4","6","2.79","97.92","90.82","0.32","6","53"
"Betaxolol","C18H29NO3","307.43","307.2147","22","2","1","313.79","11","2","4","4.11","91.31","50.72","0.67","12","56"
"Idoxifene","C28H30INO","523.45","523.1372","31","4","3","429.49","8","0","2","8.27","141.38","12.47","0.29","8","56"
"Flucloxacillin","C19H17ClFN3O5S","453.87","453.0561","30","4","2","361.64","4","2","8","3.83","108.67","112.74","0.37","7","79"
"Clomocycline","C23H25ClN2O9","508.91","508.1249","35","4","1","441.32","3","7","11","0.44","122.18","187.86","0.43","10","72"
"Loprazolam","C23H21ClN6O3","464.90","464.1364","33","5","2","401.40","3","0","9","4.36","129.58","94.65","0.26","6","80"
"Etiproston","C24H32O7","432.51","432.2148","31","3","1","421.47","11","3","7","4.64","117.57","109.59","0.54","13","44"
"Streptomycin","C21H39N7O12","581.57","581.2657","40","3","0","509.34","11","14","19","-3.16","139.57","335.57","0.86","18","62"
"Arformoterol","C19H24N2O4","344.40","344.1736","25","2","2","329.42","8","4","6","2.79","97.92","90.82","0.32","6","53"
"Methylprednisolone succinate","C26H34O8","474.54","474.2254","34","4","0","463.40","7","3","8","3.08","121.85","138.20","0.69","18","47"
"Methylprednisolone suleptanate","C33H49NO10S","651.81","651.3077","45","4","0","631.59","14","3","11","5.72","167.62","175.58","0.76","25","78"
"Sultamicillin","C25H30N4O9S2","594.66","594.1454","40","5","1","507.37","9","2","13","2.50","144.11","182.48","0.56","14","76"
"Levonorgestrel","C21H28O2","312.45","312.2089","23","4","0","329.44","1","1","2","4.17","91.00","37.30","0.76","16","42"
"Norgestrel","C21H28O2","312.45","312.2089","23","4","0","329.44","1","1","2","4.17","91.00","37.30","0.76","16","42"
"Leucovorin","C20H23N7O7","473.44","473.1659","34","3","2","407.81","9","7","14","1.15","122.83","219.84","0.30","6","74"
"Leucovorin","C20H23N7O7","473.44","473.1659","34","3","2","407.81","9","7","14","1.15","122.83","219.84","0.30","6","74"
"Olvanil","C26H43NO3","417.62","417.3243","30","1","1","459.27","18","2","4","7.05","125.96","58.56","0.65","17","56"
"Etoposide phosphate","C29H33O16P","668.54","668.1506","46","7","2","543.93","7","4","16","3.73","153.13","219.78","0.55","16","62"
"Ursodiol","C24H40O4","392.57","392.2927","28","4","0","406.84","4","3","4","5.05","109.67","77.76","0.96","23","38"
"Chenodiol","C24H40O4","392.57","392.2927","28","4","0","406.84","4","3","4","5.05","109.67","77.76","0.96","23","38"
"Quinine","C20H24N2O2","324.42","324.1838","24","5","2","303.26","4","1","4","4.03","96.52","45.59","0.45","9","60"
"Quinidine","C20H24N2O2","324.42","324.1838","24","5","2","303.26","4","1","4","4.03","96.52","45.59","0.45","9","60"
"Rutin","C27H30O16","610.52","610.1534","43","5","3","500.68","6","10","16","2.36","145.91","273.57","0.44","12","47"
"Temocapril","C23H28N2O5S2","476.61","476.1440","32","3","2","429.43","11","2","7","4.68","128.83","95.94","0.43","10","68"
"Sulpiride","C15H23N3O4S","341.43","341.1409","23","2","1","308.55","6","2","7","2.78","89.00","101.73","0.53","8","82"
"Desoximetasone","C22H29FO4","376.46","376.2050","27","4","0","370.39","2","2","4","3.64","100.00","74.60","0.73","16","49"
"Omeprazole","C17H19N3O3S","345.42","345.1147","24","3","3","292.28","5","1","6","3.61","93.09","77.10","0.29","5","75"
"Flumetasone","C22H28F2O5","410.45","410.1905","29","4","0","385.25","2","3","5","3.27","102.76","94.83","0.73","16","50"
"Framycetin","C23H46N6O13","614.64","614.3123","42","4","0","537.29","9","13","19","-2.60","149.55","359.32","1.00","23","51"
"Diflorasone","C22H28F2O5","410.45","410.1905","29","4","0","385.25","2","3","5","3.27","102.76","94.83","0.73","16","50"
"Glybuthiazol","C12H16N4O2S2","312.41","312.0715","20","2","2","255.04","3","2","6","3.30","80.32","97.97","0.33","4","67"
"Tipranavir","C31H33F3N2O5S","602.66","602.2062","42","4","3","536.35","11","2","7","8.69","152.84","107.66","0.35","11","85"
"Ertapenem","C22H25N3O7S","475.51","475.1413","33","4","1","420.74","7","5","10","2.37","121.99","156.27","0.45","10","70"
"Clinolamide","C24H43NO","361.60","361.3345","26","1","0","423.27","15","1","2","7.54","114.89","29.10","0.79","19","42"
"Mazaticol","C21H27NO3S2","405.57","405.1432","27","4","2","361.81","5","1","4","5.10","110.64","49.77","0.57","12","62"
"Loperamide","C29H33ClN2O3","493.04","492.2180","35","4","3","465.30","7","1","5","5.95","141.26","63.60","0.34","10","74"
"Cefazolin","C14H14N8O4S3","454.51","454.0300","29","4","2","337.09","7","2","12","0.51","104.88","156.09","0.43","6","77"
"Norgestimate","C23H31NO3","369.50","369.2304","27","4","0","381.19","3","1","4","5.17","104.63","58.89","0.74","17","56"
"Dronabinol","C21H30O2","314.46","314.2246","23","3","1","330.90","4","1","2","6.02","95.78","31.53","0.62","13","45"
"Cephalothin","C16H16N2O6S2","396.44","396.0450","26","3","1","330.66","7","2","8","1.73","96.34","113.01","0.38","6","64"
"Dienogest","C20H25NO2","311.42","311.1885","23","4","0","320.50","1","1","3","4.12","87.83","61.09","0.70","14","46"
"Icometasone enbutate","C28H37ClO7","521.04","520.2228","36","4","0","504.42","8","1","7","5.23","135.04","106.97","0.71","20","51"
"Nafcillin","C21H22N2O5S","414.47","414.1249","29","4","2","363.96","5","2","7","3.91","112.64","95.94","0.38","8","70"
"Ertiprotafib","C31H27BrO3S","559.51","558.0864","36","5","5","458.40","6","1","3","9.08","154.12","46.53","0.19","6","51"
"Pifarnine","C27H40N2O2","424.62","424.3090","31","3","1","451.42","10","0","4","7.38","132.15","29.08","0.56","15","56"
"Amrubicin","C25H25NO9","483.47","483.1529","35","5","2","423.81","3","5","10","2.06","121.73","178.68","0.40","10","63"
"Aceneuramic","C11H19NO9","309.27","309.1060","21","1","0","271.33","5","7","10","-1.87","68.35","178.85","0.82","9","53"
"Mibolerone","C20H30O2","302.45","302.2246","22","4","0","317.42","0","1","2","4.41","87.78","37.30","0.85","17","41"
"Azlocillin","C20H23N5O6S","461.49","461.1369","32","4","1","399.35","7","4","11","1.81","116.51","148.15","0.45","9","76"
"Talampicillin","C24H23N3O6S","481.52","481.1308","34","5","2","418.01","6","2","9","2.79","124.13","130.10","0.33","8","62"
"Carfecillin","C23H22N2O6S","454.50","454.1199","32","4","2","402.07","7","2","8","3.15","118.97","113.01","0.30","7","63"
"Medrogestone","C23H32O2","340.50","340.2402","25","4","0","364.04","1","0","2","5.28","100.02","34.14","0.74","17","34"
"Megestrol","C22H30O3","342.47","342.2195","25","4","0","355.53","1","1","3","4.29","97.38","54.37","0.73","16","42"
"Hydrocortisone valerate","C26H38O6","446.58","446.2668","32","4","0","451.10","7","2","6","4.38","120.05","100.90","0.81","21","48"
"Promestriene","C22H32O2","328.49","328.2402","24","4","1","338.48","4","0","2","5.92","98.64","18.46","0.73","16","41"
"Trospectomycin","C17H30N2O7","374.43","374.2053","26","3","0","346.47","5","5","9","0.82","94.82","135.72","0.94","16","58"
"Daunorubicin","C27H29NO10","527.52","527.1791","38","5","2","467.20","4","5","11","2.46","132.90","187.91","0.44","12","63"
"Pantoprazole","C16H15F2N3O4S","383.37","383.0751","26","3","3","295.91","7","1","7","3.59","90.25","86.33","0.25","4","76"
"Anagestone","C22H34O2","330.50","330.2559","24","4","0","352.02","1","1","2","5.19","97.01","37.30","0.86","19","42"
"Desonide","C24H32O6","416.51","416.2199","30","5","0","404.14","2","2","6","3.76","110.79","97.20","0.75","18","52"
"Cicortonide","C29H37ClFNO7","566.06","565.2243","39","5","0","526.43","7","1","8","6.57","141.96","119.22","0.76","22","59"
"Loteprednol etabonate","C24H31ClO7","466.95","466.1758","32","4","0","437.86","7","1","7","4.77","117.17","99.13","0.71","17","51"
"Dexverapamil","C27H38N2O4","454.60","454.2832","33","2","2","465.18","13","0","6","5.66","132.64","63.95","0.52","14","49"