view mayachemtool/mayachemtools/data/Sample4.csv @ 0:68300206e90d draft default tip

Uploaded

"Name","MolecularFormula","MolecularWeight","ExactMass","HeavyAtoms","Rings","AromaticRings","MolecularVolume","RotatableBonds","HydrogenBondDonors","HydrogenBondAcceptors","SLogP","SMR","TPSA","Fsp3Carbons","Sp3Carbons","MolecularComplexity"
"Monoxerutin","C29H34O17","654.57","654.1796","46","5","3","544.07","9","10","17","2.60","157.81","282.80","0.48","14","52"
"Glimepiride","C24H34N4O5S","490.62","490.2250","34","3","1","463.76","10","3","9","5.01","130.06","124.68","0.54","13","82"
"Zofenoprilat","C15H19NO3S2","325.45","325.0806","21","2","1","293.63","5","1","4","3.54","88.86","57.61","0.47","7","55"
"Butirosin","C21H41N5O12","555.58","555.2752","38","3","0","492.62","10","12","17","-2.63","134.57","315.85","0.95","20","58"
"Quinapril","C25H30N2O5","438.52","438.2155","32","3","2","424.37","10","2","7","3.71","121.93","95.94","0.40","10","60"
"Fludarabine","C10H13FN5O7P","365.21","365.0537","24","3","2","254.55","4","5","12","-0.24","75.36","188.14","0.50","5","79"
"Euprocin","C24H34N2O2","382.54","382.2620","28","5","2","375.10","7","1","4","5.95","115.50","45.59","0.62","15","62"
"Tubocurarine","C37H42N2O6+2","610.74","610.3043","45","8","4","560.44","2","3","8","5.85","174.49","85.96","0.35","13","63"
"Fradafiban","C20H21N3O4","367.40","367.1532","27","3","2","340.08","7","4","7","2.57","101.68","125.50","0.25","5","61"
"Sorbitan monolaurate","C18H34O6","346.46","346.2355","24","1","0","357.70","14","3","6","3.65","93.59","98.29","0.94","17","45"
"Rescinnamine","C35H42N2O9","634.72","634.2890","46","6","2","592.81","11","1","11","5.83","173.56","114.02","0.49","17","66"
"Syrosingopine","C35H42N2O11","666.71","666.2789","48","6","3","599.49","13","1","13","5.97","174.21","144.08","0.51","18","71"
"Cortodoxone","C21H30O4","346.46","346.2144","25","4","0","349.66","2","2","4","3.38","94.75","74.60","0.81","17","48"
"Tocopheryl succinate","C33H54O5","530.78","530.3971","38","2","1","574.59","17","1","5","9.19","155.74","74.90","0.76","25","47"
"Pentigetide","C22H36N8O11","588.57","588.2504","41","1","0","540.37","18","11","19","-2.67","140.91","327.66","0.64","14","60"
"Vinpocetine","C22H26N2O2","350.45","350.1994","26","5","2","329.30","4","0","4","5.00","104.29","34.47","0.50","11","58"
"Tropabazate","C15H19N3O4","305.33","305.1376","22","3","1","275.04","6","2","7","2.64","79.48","93.89","0.47","7","60"
"Betamethasone dipropionate","C28H37FO7","504.59","504.2523","36","4","0","495.28","8","1","7","4.96","130.30","106.97","0.71","20","51"
"Amustaline","C22H25Cl2N3O2","434.36","433.1324","29","3","3","379.26","12","1","5","6.51","124.62","54.46","0.36","8","61"
"Meteneprost","C23H38O4","378.55","378.2770","27","1","0","418.70","12","3","4","5.45","111.46","77.76","0.70","16","41"
"Fenfluthrin","C15H11Cl2F5O2","389.14","388.0056","24","2","1","297.59","5","0","2","5.02","76.58","26.30","0.40","6","35"
"Deflazacort","C25H31NO6","441.52","441.2151","32","5","0","427.16","4","1","7","3.71","117.77","104.33","0.68","17","63"
"Rocuronium","C32H53N2O4+","529.77","529.4005","38","6","0","541.20","6","1","6","7.55","153.79","61.07","0.91","29","65"
"Cefotetan","C17H17N7O8S4","575.62","575.0021","36","4","1","439.92","9","4","15","0.03","130.50","219.93","0.41","7","83"
"Estradiol undecylate","C29H44O3","440.66","440.3290","32","4","1","465.73","11","1","3","7.98","130.34","46.53","0.76","22","43"
"Thiamphenicol","C12H15Cl2NO5S","356.22","355.0048","21","1","1","286.22","6","3","6","2.34","80.58","103.70","0.42","5","65"
"Moveltipril","C19H30N2O5S","398.52","398.1875","27","2","0","386.44","8","2","7","3.19","105.18","103.78","0.79","15","53"
"Nicardipine","C26H29N3O6","479.52","479.2056","35","3","2","456.18","11","1","9","4.25","131.10","111.01","0.31","8","70"
"Cinnarizine","C26H28N2","368.51","368.2252","28","4","3","371.82","6","0","2","6.53","120.67","6.48","0.23","6","34"
"Ambroxol","C13H18Br2N2O","378.10","375.9786","18","2","1","259.27","3","3","3","3.76","82.38","58.28","0.54","7","51"
"Medroxyprogesterone acetate","C24H34O4","386.52","386.2457","28","4","0","398.92","3","0","4","4.94","106.95","60.44","0.79","19","38"
"Fluocinonide","C26H32F2O7","494.52","494.2116","35","5","0","457.03","4","1","7","4.94","121.99","103.27","0.73","19","53"
"Capecitabine","C15H22FN3O6","359.35","359.1493","25","2","1","313.69","8","3","9","2.80","86.68","124.98","0.67","10","82"
"Alfaprostol","C24H38O5","406.56","406.2719","29","2","0","432.43","10","3","5","4.22","114.36","86.99","0.79","19","43"
"Carboprost","C21H36O5","368.51","368.2563","26","1","0","395.53","12","4","5","4.29","104.30","97.99","0.76","16","40"
"Silodosin","C25H32F3N3O4","495.53","495.2345","35","3","2","450.07","14","3","7","5.35","131.20","97.05","0.48","12","76"
"Ethylmorphine","C19H23NO3","313.39","313.1678","23","5","1","291.37","2","1","4","3.32","89.60","44.00","0.58","11","62"
"Cefminox","C16H21N7O7S3","519.58","519.0665","33","3","1","412.96","11","4","14","0.16","121.59","202.86","0.56","9","84"
"Zabicipril","C23H32N2O5","416.51","416.2311","30","4","1","404.79","10","2","7","3.81","114.34","95.94","0.61","14","58"
"Riboflavin phosphate","C17H21N4O9P","456.34","456.1046","31","3","3","357.34","7","6","13","1.57","109.31","208.09","0.41","7","80"
"Nizatidine","C12H21N5O2S2","331.46","331.1137","21","1","1","291.94","10","2","7","1.89","88.79","83.33","0.58","7","69"
"Furostilbestrol","C28H24O6","456.49","456.1573","34","4","4","418.34","10","0","6","7.04","127.61","78.88","0.14","4","40"
"Cetotiamine","C18H26N4O6S","426.49","426.1573","29","1","1","393.47","13","1","10","3.86","109.16","133.94","0.50","9","66"
"Robenidine","C15H13Cl2N5","334.20","333.0548","22","2","2","283.20","6","3","5","3.48","92.09","72.63","0.00","0","35"
"Indometacin farnesil","C34H40ClNO4","562.14","561.2646","40","3","3","556.67","13","0","5","9.09","164.97","57.53","0.35","12","65"
"Hydrocortisone aceponate","C26H36O7","460.56","460.2461","33","4","0","457.25","7","1","7","4.17","120.37","106.97","0.77","20","47"
"Dihydro-alpha-ergocryptine","C32H43N5O5","577.71","577.3264","42","7","1","545.21","5","3","10","4.65","160.04","116.52","0.66","21","77"
"Octotiamine","C23H36N4O5S3","544.75","544.1848","35","1","1","508.20","18","2","9","4.95","145.89","135.71","0.61","14","71"
"Cilastatin","C16H26N2O5S","358.45","358.1562","24","1","0","346.90","11","4","7","2.29","94.03","129.72","0.69","11","52"
"Calcifediol","C27H44O2","400.64","400.3341","29","3","0","448.24","6","2","2","7.31","123.67","40.46","0.78","21","40"
"Clostebol","C19H27ClO2","322.87","322.1700","22","4","0","315.33","0","1","2","4.73","88.02","37.30","0.84","16","45"
"Cynarine","C25H24O12","516.45","516.1268","37","3","2","458.62","9","7","12","2.18","127.25","211.28","0.24","6","36"
"Dantrolene","C14H10N4O5","314.25","314.0651","23","3","2","256.07","4","1","9","2.03","79.13","118.05","0.07","1","68"
"Prajmalium","C23H33N2O2+","369.52","369.2542","27","7","1","350.58","3","2","4","4.20","108.36","43.70","0.74","17","64"
"Isopropyl unoprostone","C25H44O5","424.61","424.3189","30","1","0","464.73","17","2","5","5.98","121.60","83.83","0.84","21","41"
"Dihydroergocornine","C31H41N5O5","563.69","563.3108","41","7","2","517.01","4","3","10","3.98","154.69","120.28","0.65","20","79"
"Dehydrocholic acid","C24H34O5","402.52","402.2406","29","4","0","407.71","4","1","5","4.07","107.04","88.51","0.83","20","37"
"Valsartan","C24H29N5O3","435.52","435.2270","32","3","3","408.95","10","2","8","4.29","121.83","112.07","0.38","9","73"
"Olopatadine","C21H23NO3","337.41","337.1678","25","3","2","329.23","5","1","4","3.87","99.30","51.84","0.29","6","55"
"Monensin","C36H62O11","670.87","670.4292","47","5","0","663.61","10","4","11","7.71","178.42","163.72","0.97","35","53"
"Cephaloglycin","C18H19N3O6S","405.42","405.0995","28","3","1","355.11","7","3","9","1.13","101.69","139.03","0.33","6","63"
"Methandriol","C20H32O2","304.47","304.2402","22","4","0","320.06","0","2","2","4.63","89.36","40.46","0.90","18","39"
"Loteprednol","C21H27ClO5","394.89","394.1547","27","4","0","371.02","3","2","5","3.31","100.79","83.83","0.71","15","49"
"Canrenone","C22H28O3","340.46","340.2038","25","5","0","343.17","0","0","3","4.66","95.19","45.44","0.73","16","40"
"Cefalexin","C16H17N3O4S","347.39","347.0940","24","3","1","305.57","4","3","7","1.30","90.24","112.73","0.31","5","60"
"Cefoperazone","C25H27N9O8S2","645.67","645.1424","44","5","2","532.12","11","4","17","0.88","156.03","220.26","0.40","10","92"
"Ribostamycin","C17H34N4O10","454.47","454.2275","31","3","0","397.48","6","10","14","-2.07","109.93","266.52","1.00","17","50"
"Sulbenicillin","C16H18N2O7S2","414.45","414.0555","27","3","1","342.09","5","3","9","2.64","98.34","141.08","0.44","7","75"
"Topterone","C22H34O2","330.50","330.2559","24","4","0","352.02","2","1","2","5.34","97.08","37.30","0.86","19","42"
"Estriol succinate","C26H32O9","488.53","488.2046","35","4","1","458.65","10","3","9","3.98","122.63","147.43","0.62","16","45"
"Disopyramide","C21H29N3O","339.47","339.2311","25","2","2","348.65","8","1","4","4.22","103.76","59.22","0.43","9","58"
"Benzthiazide","C15H14ClN3O4S3","431.94","430.9835","26","3","2","329.60","5","2","7","4.88","104.25","118.69","0.13","2","73"
"Ezetimibe","C24H21F2NO3","409.43","409.1489","30","4","3","364.73","6","2","4","4.89","108.82","60.77","0.21","5","57"
"Thiamphenicol","C14H18Cl2N2O6S","413.27","412.0263","25","1","1","337.97","9","3","8","2.14","94.00","135.79","0.43","6","69"
"Methylergometrine","C20H25N3O2","339.43","339.1947","25","4","2","318.06","4","3","5","2.91","101.13","68.36","0.45","9","70"
"Loxoribine","C13H17N5O6","339.30","339.1179","24","3","2","269.12","4","5","11","0.05","84.41","170.69","0.46","6","76"
"Drostanolone","C20H32O2","304.47","304.2402","22","4","0","320.06","0","1","2","4.49","87.80","37.30","0.95","19","37"
"Cefuzonam","C16H15N7O5S4","513.59","513.0017","32","4","2","385.35","8","3","12","1.60","122.39","172.99","0.31","5","84"
"Dicloxacillin","C19H17Cl2N3O5S","470.33","469.0266","30","4","2","370.78","4","2","8","4.35","113.73","112.74","0.37","7","78"
"Bekanamycin","C18H36N4O11","484.50","484.2381","33","3","0","423.57","6","11","15","-2.43","116.45","286.75","1.00","18","49"
"Furazabol","C20H30N2O2","330.46","330.2307","24","5","1","316.16","0","1","4","4.06","90.72","59.15","0.90","18","55"
"Kanamycin c","C18H36N4O11","484.50","484.2381","33","3","0","423.57","6","11","15","-2.43","116.45","286.75","1.00","18","48"
"Fumagillin","C26H34O7","458.54","458.2305","33","3","0","464.33","11","1","7","5.63","126.66","97.89","0.54","14","49"
"Fluprednisolone","C21H27FO5","378.43","378.1843","27","4","0","361.88","2","3","5","2.65","97.35","94.83","0.71","15","52"
"Etisomicin","C20H39N5O7","461.55","461.2849","32","3","0","431.37","7","8","12","0.54","121.86","217.86","0.90","18","62"
"Lisuride","C20H26N4O","338.45","338.2107","25","4","2","320.27","5","2","5","4.11","104.06","51.37","0.45","9","65"
"Cilengitide","C27H40N8O7","588.66","588.3020","42","2","1","563.17","10","8","15","-0.25","154.78","235.91","0.52","14","68"
"Acitretin","C21H26O3","326.43","326.1882","24","1","1","353.85","6","1","3","5.17","100.53","46.53","0.29","6","36"
"Drospirenone","C24H30O3","366.49","366.2195","27","7","0","355.69","0","0","3","4.59","100.01","45.44","0.83","20","41"
"Estrofurate","C24H26O4","378.46","378.1831","28","5","2","356.84","3","1","4","4.87","104.95","59.67","0.46","11","51"
"Levocabastine","C26H29FN2O2","420.52","420.2213","31","4","2","409.01","4","1","4","5.75","118.55","64.33","0.46","12","60"
"Nivacortol","C28H31FN2O","430.56","430.2420","32","6","2","412.74","1","1","3","5.84","123.88","38.05","0.54","15","68"
"Deserpidine","C32H38N2O8","578.65","578.2628","42","6","2","534.76","9","1","10","5.42","157.30","104.79","0.50","16","65"
"Epicriptine","C32H43N5O5","577.71","577.3264","42","7","2","534.31","5","3","10","4.37","159.31","120.28","0.66","21","80"
"Ceftibuten","C15H14N4O6S2","410.42","410.0355","27","3","1","332.72","6","4","10","0.81","99.01","162.92","0.27","4","65"
"Dimyristoyl lecithin","C36H72NO8P","677.93","677.4996","46","0","0","727.23","36","0","9","10.48","187.88","111.19","0.94","34","49"
"Tocofibrate","C39H59ClO4","627.34","626.4102","44","3","2","656.27","17","0","4","12.12","185.54","46.83","0.67","26","49"
"Paramethasone","C24H31FO6","434.50","434.2105","31","4","0","419.93","4","2","6","3.47","111.45","100.90","0.71","17","49"
"Cortivazol","C32H38N2O5","530.65","530.2781","39","6","2","508.39","5","2","7","5.16","148.19","101.65","0.53","17","69"
"Samixogrel","C25H25ClN2O4S","485.00","484.1224","33","3","3","433.12","10","2","6","6.31","130.12","96.36","0.20","5","72"