{"text_format":"2","workbook":"xls","n_sheets":3,"sheets":["swissadme (1)","Sheet2","Sheet1"],"not_rendered":{"charts":0,"images":0,"macros":0,"external_links":0,"defined_names":0,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"run_cost":"one","rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900","formulas":"cached_only"}

{"sheet":"swissadme (1)","index":0,"n_rows":21,"n_cols":48,"rows_kept":21,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Compounds","Formula","MW","#Heavy atoms","#Aromatic heavy atoms","Fraction Csp3","#Rotatable bonds","#H-bond acceptors","#H-bond donors","MR","TPSA","iLOGP","XLOGP3","WLOGP","MLOGP","Silicos-IT Log P","Consensus Log P","ESOL Log S","ESOL Solubility (mg/ml)","ESOL Solubility (mol/l)","ESOL Class","Ali Log S","Ali Solubility (mg/ml)","Ali Solubility (mol/l)","Ali Class","Silicos-IT LogSw","Silicos-IT Solubility (mg/ml)","Silicos-IT Solubility (mol/l)","Silicos-IT class","GI absorption","BBB permeant","Pgp substrate","CYP1A2 inhibitor","CYP2C19 inhibitor","CYP2C9 inhibitor","CYP2D6 inhibitor","CYP3A4 inhibitor","log Kp (cm/s)","Lipinski #violations","Ghose #violations","Veber #violations","Egan #violations","Muegge #violations","Bioavailability Score","PAINS #alerts","Brenk #alerts","Leadlikeness #violations","Synthetic Accessibility"]
[1,"C14H16O3",232.28,17,6,0.5,0,3,1,65,46.53,2.21,2.65,3.06,1.85,3.07,2.57,-3.21,0.143,0.000615,"Soluble",-3.28,0.122,0.000527,"Soluble",-3.67,0.0502,0.000216,"Soluble","High","Yes","Yes","Yes","No","Yes","Yes","No",-5.84,0,0,0,0,0,0.55,0,0,1,3]
[2,"C19H25NO4",331.41,24,6,0.63,2,5,1,94.97,59,2.8,2.11,2.36,1.38,3.33,2.4,-3.28,0.175,0.000528,"Soluble",-2.98,0.347,0.00105,"Soluble",-4.22,0.0199,6.01e-05,"Moderately soluble","High","Yes","Yes","No","No","Yes","Yes","No",-6.82,0,0,0,0,0,0.55,1,0,0,3.59]
[3,"C34H42N2O6",574.71,42,12,0.59,4,8,2,168.55,99.54,4.86,4.52,4.69,2.23,5.4,4.34,-6.2,0.000364,6.34e-07,"Poorly soluble",-6.33,0.000268,4.66e-07,"Poorly soluble",-7.76,1e-05,1.74e-08,"Poorly soluble","High","No","Yes","No","No","No","No","No",-6.6,1,3,0,0,0,0.55,1,0,2,5.16]
[4,"C20H20N2O3",336.38,25,12,0.35,2,5,1,95.61,71.25,3.2,4.43,5.48,2.63,4.77,4.1,-4.94,0.00387,1.15e-05,"Moderately soluble",-5.64,0.000763,2.27e-06,"Moderately soluble",-6.24,0.000193,5.74e-07,"Poorly soluble","High","No","Yes","Yes","Yes","Yes","No","No",-5.21,0,0,0,0,0,0.55,1,1,1,3.72]
[5,"C18H22O5",318.36,23,6,0.56,5,5,0,85.17,61.83,3.4,3.26,3.3,1.88,3.75,3.12,-3.73,0.0592,0.000186,"Soluble",-4.23,0.0186,5.85e-05,"Moderately soluble",-4.84,0.0046,1.45e-05,"Moderately soluble","High","Yes","No","Yes","No","Yes","Yes","No",-5.93,0,0,0,0,0,0.55,0,0,0,3.56]
[7,"C16H18O5",290.31,21,6,0.5,3,5,1,76.04,72.83,2.27,2.57,2.82,1.4,2.84,2.38,-3.27,0.155,0.000534,"Soluble",-3.75,0.0519,0.000179,"Soluble",-3.75,0.0521,0.000179,"Soluble","High","Yes","Yes","Yes","No","Yes","No","No",-6.25,0,0,0,0,0,0.85,0,0,0,3.3]
[8,"C32H40N4O8",608.68,44,12,0.5,8,10,4,159.96,181.3,3.8,3.15,3.45,1.09,1.82,2.66,-5.27,0.00325,5.34e-06,"Moderately soluble",-6.63,0.000144,2.36e-07,"Poorly soluble",-4.01,0.0599,9.84e-05,"Moderately soluble","Low","No","Yes","No","No","No","No","No",-7.78,2,3,1,1,2,0.17,0,2,2,5.3]
[9,"C20H22N2O5",370.4,27,6,0.5,4,6,0,105.61,85.27,2.81,2.27,2.11,1.78,3.56,2.51,-3.47,0.126,0.000341,"Soluble",-3.7,0.0743,0.000201,"Soluble",-4.75,0.0066,1.78e-05,"Moderately soluble","High","No","Yes","No","No","Yes","No","No",-6.95,0,0,0,0,0,0.55,0,0,1,3.94]
[10,"C21H26N2O5",386.44,28,6,0.57,4,6,1,111.42,88.43,3.38,2.51,2.29,1.27,3.47,2.58,-3.71,0.075,0.000194,"Soluble",-4.01,0.0375,9.71e-05,"Moderately soluble",-4.65,0.00867,2.24e-05,"Moderately soluble","High","No","Yes","No","No","Yes","No","Yes",-6.88,0,0,0,0,0,0.55,0,0,1,4.67]
[11,"C23H24N2O4",392.45,29,12,0.35,6,5,1,110.25,76.99,3.17,3.95,3.88,2.27,4.52,3.56,-4.67,0.00835,2.13e-05,"Moderately soluble",-5.27,0.00212,5.41e-06,"Moderately soluble",-6.92,4.75e-05,1.21e-07,"Poorly soluble","High","Yes","Yes","Yes","Yes","Yes","Yes","Yes",-5.89,0,0,0,0,0,0.55,0,1,2,4.01]
[12,"C24H23N3O5",433.46,32,12,0.33,5,6,2,120.58,106.09,3.15,3.84,2.63,1.5,3.85,3,-4.89,0.00553,1.28e-05,"Moderately soluble",-5.76,0.000747,1.72e-06,"Moderately soluble",-7.31,2.11e-05,4.88e-08,"Poorly soluble","High","No","Yes","No","Yes","Yes","No","Yes",-6.22,0,0,0,0,0,0.55,1,1,2,4.16]
[13,"C24H23N3O5",433.46,32,12,0.33,5,6,2,120.58,106.09,3.15,3.84,2.63,1.5,3.85,3,-4.89,0.00553,1.28e-05,"Moderately soluble",-5.76,0.000747,1.72e-06,"Moderately soluble",-7.31,2.11e-05,4.88e-08,"Poorly soluble","High","No","Yes","No","Yes","Yes","No","Yes",-6.22,0,0,0,0,0,0.55,1,1,2,4.16]
[14,"C15H18O3",246.3,18,6,0.53,1,3,0,69.47,35.53,2.86,2.98,3.36,2.1,3.57,2.97,-3.43,0.0925,0.000376,"Soluble",-3.39,0.1,0.000408,"Soluble",-4.37,0.0106,4.3e-05,"Moderately soluble","High","Yes","Yes","Yes","No","Yes","Yes","No",-5.69,0,0,0,0,0,0.55,0,0,1,3.11]
[15,"C21H24N2O2",336.43,25,12,0.38,3,3,1,101.56,42.85,3.68,5.13,4.81,3.5,4.52,4.33,-5.31,0.00163,4.84e-06,"Moderately soluble",-5.77,0.000566,1.68e-06,"Moderately soluble",-7.04,3.05e-05,9.06e-08,"Poorly soluble","High","Yes","Yes","Yes","No","Yes","Yes","No",-4.71,0,0,0,0,1,0.55,0,1,1,4]
[16,"C30H36N2O4",488.62,36,12,0.53,3,6,0,143.34,61.64,5.35,6.48,6.87,3.89,7.09,5.94,-7,4.88e-05,9.99e-08,"Poorly soluble",-7.57,1.32e-05,2.69e-08,"Poorly soluble",-8.96,5.3e-07,1.08e-09,"Poorly soluble","Low","No","Yes","No","No","No","No","No",-4.68,0,4,0,1,1,0.55,0,1,2,5.25]
[17,"C31H36N2O6",532.63,39,12,0.52,6,7,1,147.89,95.45,4.29,5.54,5.75,2.82,5.94,4.87,-6.46,0.000183,3.43e-07,"Poorly soluble",-7.3,2.64e-05,4.96e-08,"Poorly soluble",-8.79,8.7e-07,1.63e-09,"Poorly soluble","High","No","Yes","No","No","No","No","No",-5.62,1,4,0,0,1,0.55,0,1,2,5.42]
[18,"C36H42N6O6",654.76,48,12,0.5,8,10,2,179.8,167.42,5.74,5.3,5.83,1.67,3.26,4.36,-6.9,8.33e-05,1.27e-07,"Poorly soluble",-8.57,1.78e-06,2.71e-09,"Poorly soluble",-4.97,0.00698,1.07e-05,"Moderately soluble","Low","No","Yes","No","No","No","No","No",-6.53,2,4,1,1,3,0.17,0,1,3,5.97]
[19,"C25H24N2O5",432.47,32,16,0.32,4,6,1,121.29,90.13,3.06,5.17,4.42,3.06,4.89,4.12,-5.88,0.000564,1.3e-06,"Moderately soluble",-6.81,6.72e-05,1.55e-07,"Poorly soluble",-8.13,3.21e-06,7.43e-09,"Poorly soluble","High","No","Yes","No","Yes","Yes","No","No",-5.27,0,0,0,0,1,0.55,0,2,2,4.62]
[20,"C25H25N3O3",415.48,31,12,0.32,5,5,1,119.51,83.71,3.94,4.78,4.5,2.62,4.8,4.13,-5.38,0.00172,4.13e-06,"Moderately soluble",-6.27,0.000223,5.38e-07,"Poorly soluble",-7.11,3.25e-05,7.82e-08,"Poorly soluble","High","No","No","No","No","Yes","No","Yes",-5.44,0,0,0,0,0,0.55,0,3,2,4.5]
[21,"C25H27N5O3",445.51,33,17,0.32,5,5,3,127.23,114.62,2.66,4.58,4.3,2.75,4.21,3.7,-5.54,0.00129,2.89e-06,"Moderately soluble",-6.71,8.67e-05,1.95e-07,"Poorly soluble",-7.9,5.62e-06,1.26e-08,"Poorly soluble","High","No","Yes","No","Yes","Yes","No","Yes",-5.77,0,0,0,0,0,0.55,0,1,2,4.52]

{"sheet":"Sheet2","index":1,"n_rows":22,"n_cols":17,"rows_kept":22,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Compounds","Formula","MW","#Rotatable bonds","#H-bond acceptors","#H-bond donors","TPSA","Silicos-IT Log P","Solubility","GI absorption","BBB permeant","Pgp substrate","Bioavailability Score","PAINS #alerts","Brenk #alerts","Leadlikeness #violations","Synthetic Accessibility"]
[1,"C14H16O3",232.28,0,3,1,46.53,3.07,"Soluble","High","Yes","Yes",0.55,0,0,1,3]
[2,"C19H25NO4",331.41,2,5,1,59,3.33,"Soluble","High","Yes","Yes",0.55,1,0,0,3.59]
[3,"C34H42N2O6",574.71,4,8,2,99.54,5.4,"Poorly soluble","High","No","Yes",0.55,1,0,2,5.16]
[4,"C20H20N2O3",336.38,2,5,1,71.25,4.77,"Moderately soluble","High","No","Yes",0.55,1,1,1,3.72]
[5,"C24H22N2O3",386.44,1,5,1,83.17,4.8,"Moderately soluble","High","No","Yes",0.55,0,1,2,4.69]
[6,"C18H22O5",318.36,5,5,0,61.83,3.75,"Soluble","High","Yes","No",0.55,0,0,0,3.56]
[8,"C16H18O5",290.31,3,5,1,72.83,2.84,"Soluble","High","Yes","Yes",0.85,0,0,0,3.3]
[9,"C32H40N4O8",608.68,8,10,4,181.3,1.82,"Moderately soluble","Low","No","Yes",0.17,0,2,2,5.3]
[10,"C20H22N2O5",370.4,4,6,0,85.27,3.56,"Soluble","High","No","Yes",0.55,0,0,1,3.94]
[11,"C21H26N2O5",386.44,4,6,1,88.43,3.47,"Soluble","High","No","Yes",0.55,0,0,1,4.67]
[12,"C23H24N2O4",392.45,6,5,1,76.99,4.52,"Moderately soluble","High","Yes","Yes",0.55,0,1,2,4.01]
[13,"C24H23N3O5",433.46,5,6,2,106.09,3.85,"Moderately soluble","High","No","Yes",0.55,1,1,2,4.16]
[14,"C24H23N3O5",433.46,5,6,2,106.09,3.85,"Moderately soluble","High","No","Yes",0.55,1,1,2,4.16]
[15,"C15H18O3",246.3,1,3,0,35.53,3.57,"Soluble","High","Yes","Yes",0.55,0,0,1,3.11]
[16,"C21H24N2O2",336.43,3,3,1,42.85,4.52,"Moderately soluble","High","Yes","Yes",0.55,0,1,1,4]
[17,"C30H36N2O4",488.62,3,6,0,61.64,7.09,"Poorly soluble","Low","No","Yes",0.55,0,1,2,5.25]
[18,"C31H36N2O6",532.63,6,7,1,95.45,5.94,"Poorly soluble","High","No","Yes",0.55,0,1,2,5.42]
[19,"C36H42N6O6",654.76,8,10,2,167.42,3.26,"Poorly soluble","Low","No","Yes",0.17,0,1,3,5.97]
[20,"C25H24N2O5",432.47,4,6,1,90.13,4.89,"Moderately soluble","High","No","Yes",0.55,0,2,2,4.62]
[21,"C25H25N3O3",415.48,5,5,1,83.71,4.8,"Moderately soluble","High","No","No",0.55,0,3,2,4.5]
[22,"C25H27N5O3",445.51,5,5,3,114.62,4.21,"Moderately soluble","High","No","Yes",0.55,0,1,2,4.52]

{"sheet":"Sheet1","index":2,"n_rows":24,"n_cols":5,"rows_kept":24,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Compounds","5mmn","1vqq","5tz1","3n9k"]
[1,-5.4,-7,-7.2,-8.4]
[2,-6.7,-7.5,-8.2,-7]
[3,-8.7,-9.5,-8.8,-7.5]
[4,-8.1,-8.4,-9.4,-8.5]
[5,-7.5,-8.1,-9.9,-10.7]
[6,-7.6,-6.8,-7.7,-8.7]
[8,-7.2,-6.9,-8,-9.2]
[9,-8,-7.4,-8.2,-8.2]
[10,-9,-8.7,-9,-10]
[11,-8.5,-8.8,-9,-9.9]
[12,-7.8,-8.8,-9.1,-9.1]
[13,-9,-9.8,-10.6,-10.5]
[14,-8.9,-9.8,-10.7,-10.7]
[15,-6.6,-6.6,-7.2,-8.5]
[16,-8,-7.7,-9.1,-9.5]
[17,-7.4,-8.5,-10.1,-10.2]
[18,-9,-9.9,-10.7,-11.9]
[19,-7.5,-7.8,-8.2,-9.6]
[20,-8.3,-9.5,-10.7,-11.1]
[21,-8.1,-8.4,-10.8,-10.1]
[22,-7.8,-8.8,-11.2,-11.6]
["Ciprofloxacin",-7,-6.9,-8,-8.1]
["Clotrimazole",-6.1,-7.3,-8,-5.7]