Cytotoxicity Raw Results (selection of cytotoxic compounds)

CompoundSelectionTable

molregnocanonical_smilesmw_freebasealogphbahbdpsartbnum_ro5_violationsacd_most_apkaacd_most_bpkaacd_logpacd_logdmolecular_speciesaromatic_ringsheavy_atomsnum_alertsqed_weightedfull_molformulahba_lipinskihbd_lipinskinum_lipinski_ro5_violationsAvgCytotoxScoreAvgChemBlScoreAvgCytotoxPredictionScoreCountOfCytotoxScoresCountOverallChemblScoresCountRFRegressionScoresCountOfUniqueTargetsCountOfUniqueAssays
554589COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C869.852.52174248.9717210.344.962.632.63NEUTRAL16120.13C41H53F2NO1718419.1028.92714285714298.122508810243977714
556327COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C874.273.2164239.7416210.344.962.882.88NEUTRAL16020.14C40H50ClF2NO1617419.399.36857142857148.583986135979177714
560114COc1ccc2c(c[nH]c2c1I)C(=O)c3cc(OC)c(OC)c(OC)c3467.254.045169.786013.834.963.843.84NEUTRAL32620.44C19H18INO56109.82666666666677.83053102718517.447661859082977714
563332CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C885.873.04164239.74172104.964.074.07NEUTRAL16220.13C42H54F3NO1617419.2649.14857142857148.932864510487677714
566918CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C872.33.23154230.5116210.344.963.543.54NEUTRAL16020.14C41H52ClF2NO1516419.189.07285714285718.780010971748877714
556326COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C857.822.74164239.7416210.344.961.971.97NEUTRAL16020.14C40H50F3NO1617419.0868.91428571428577.813420217607877714
559812COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F871.842.37164239.74162104.963.563.56NEUTRAL16120.14C41H52F3NO1617419.0589.02428571428579.050571352888877714
483219CO[C@H]1c2nc3C[C@@H]4CC[C@H]5C6=CC[C@@H]7[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5(O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)[C@@]19C)OC(C)(C)C[C@H]8O957.22.25146210.372313.321.452.432.43NEUTRAL16910.24C55H76N2O1214628.64452501603928.7305583847888.543816105524277716
563333CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C911.873.28174283.51162104.963.933.93NEUTRAL16450.06C41H52F3N5O1520419.2069.05428571428578.522110859343177714
482681CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](C[C@@H](O)[C@@]6(C)C5=C[C@@H]7O[C@]8(O[C@](C)(CO)C[C@H]8O)[C@@H](C)[C@]67O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](CC(=O)[C@]%11%12CO[C@@]%13(OC(C)(C)C[C@H]%13O)[C@@H](C)[C@H]%11CC=C%10%12)[C@@]19C941.23.13135190.142213.451.695.815.81NEUTRAL16810.27C55H76N2O1113517.75931913831457.96617928856157.372827076394877716
561648CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C890.293.72154230.51162104.964.324.32NEUTRAL16120.14C41H51ClF3NO1516419.019.00857142857148.35797305020477714
554591COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C887.843.02174248.97172104.963.413.41NEUTRAL16220.13C41H52F3NO1718419.2589.188.202368365863577714
348650CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5OCOc5c4)on3)ccc12466.493.5392119.18904.436.733.320.55ACID33400.49C24H26N4O610208.357.352571751986108833
1616906COc1ccc(cc1)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c3ccc(OC(F)F)c(OCC4CC4)c3554.376.136079.451227.823.147.197.01NEUTRAL33730.15C26H23Cl2F2NO67019.597.852508973343208811
507055COc1ccc(cc1O)c2cnnn2c3cc(OC)c(OC)c(OC)c3357.363.097187.86609.354.961.71.69NEUTRAL32600.73C18H19N3O58108.526.65206282792767.891745253864688814
486015CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(C)c3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C841.943.33154230.5215211.54.963.843.84NEUTRAL16020.15C44H59NO1516418.6158.390391648062908812
486006CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CCCC6)C(=C1C5(C)C)C839.963.73144221.2916212.184.963.723.72NEUTRAL16020.14C45H61NO1415417.89257.690830484427808812
486026CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C857.942.97164239.7418211.624.963.423.42NEUTRAL16120.12C44H59NO1617418.548.748031265119208812
486018CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C882.954.2174280.2717211.54.964.114.11NEUTRAL16350.06C44H58N4O1519418.9958.332321943508308812
486039CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CC6)C(=C1C5(C)C)C841.942.8154230.5217212.134.963.213.21NEUTRAL16020.13C44H59NO1516418.618.327586140561508812
486029CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]6CC6(C)C)C(=C1C5(C)C)C885.993.31164239.7417211.674.964.34.3NEUTRAL16320.13C46H63NO1617419.088.696192776959108812
486009CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CCCC6)C=C(C)C)C(=C1C5(C)C)C835.933.57144221.2915212.014.963.293.29NEUTRAL16020.15C45H57NO1415418.59757.776340657809808812
1440138COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)N(C)C)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1571.434.545280.26513.138.763.711.2ZWITTERION33700.47C28H28BrFN2O57208.48333333333336.763757.898538866878388815
2016734COc1ccc2c(c1)S(=O)(=O)Cc3c(nn([C@H]4CCCN(CCC5CCOCC5)C4)c23)C(=O)N6CCOCC6558.692.5280111.57619.768.361.80.91NEUTRAL23900.53C28H38N4O6S10007.577.930233319075108811
1609316CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)N(C)C896.973.67143213.5315213.327.424.794.68NEUTRAL36520.15C49H56N2O1416316.2012749588346.2012749588347.662511735091988817
486004CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCC6)C=C(C)C)C(=C1C5(C)C)C823.923.15144221.2915212.064.963.273.27NEUTRAL15920.15C44H57NO1415418.16757.900811490355208812
486034CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CC6)C=C(C)C)C(=C1C5(C)C)C839.922.68154230.5216212.094.963.293.29NEUTRAL16020.14C44H57NO1516418.53258.378074981396208812
383066CCCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5OC[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@@H]5OC(=O)C844.983.48155216.9614212.654.965.635.63NEUTRAL16020.13C45H64O1515517.78996370936387.48373941183247.963487025031199919
1503827C[C@@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@@]%12(CC[C@](C)(O)CO%12)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@]23CO[C@]1%13OC(C)(C)C[C@H]%13O911.173.33125180.92029.7612.160.52-2.48BASE16610.24C54H74N2O1012518.58931068779398.82364000878068.396188325956899917
341526CC(C)(O)c1ccn2c(cnc2n1)c3ccc(F)c(c3)c4ccc(F)cn4366.363.754163.313013.084.531.991.99NEUTRAL42700.6C20H16F2N4O5108.96333333333337.852902561621409913
58359CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@@H](O)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C823.882.01156244.6713311.154.961.331.33NEUTRAL25920.13C43H53NO1516628.7458.448.396814882336699915
369774COc1cc(cc(OC)c1OC)C(=O)c2n[nH]c3c(C#C)c(OC)ccc23366.374.376182.676010.634.963.263.26NEUTRAL32720.52C20H18N2O57108.64333333333338.62666666666678.668333333333399917
1571971CCC1=C[C@@H]2CN(C1)[C@@H]([C@@H](Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C(=O)OC)C(=O)OC923.065.56152186.461439.767.972.411.92NEUTRAL36720.15C51H62N4O1216228.37333333333336.55666666666677.495290416504199914
369729COc1ccc2c(n[nH]c2c1C#CC)C(=O)c3cc(OC)c(OC)c(OC)c3380.394.326182.677010.634.963.483.48NEUTRAL32820.49C21H20N2O57108.84333333333338.7978.818333333333310101018
486022COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C873.943.47174248.9717211.54.963.583.58NEUTRAL16220.13C44H59NO1718418.2547.96010099647470101012
112276CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C849.922.97154230.5115211.294.834.464.46NEUTRAL26120.15C45H55NO1516417.96108550488527.91972864445340101015
307188COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C857.942.83164239.7416211.54.963.733.73NEUTRAL16120.14C44H59NO1617419.8259.2168.861382789873110101013
107849COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCC(=O)N4C[C@@H](CCl)c5c4cc(O)c6ccccc56576.084.696191.67919.473.826.516.51NEUTRAL34120.29C32H34ClN3O581011.49356632264910.51211948452110.945848199758111111110
177652CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@@H](O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O624.939.2474116.452829.764.967.037.03NEUTRAL04420.05C37H68O77414.62060358645928.233784564206401111110
107034COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)N4C[C@@H](CCl)c5c4cc(O)c6ccccc56548.033.776191.67719.463.815.525.52NEUTRAL33920.36C30H30ClN3O581010.7129.974504643511110.480093346443111111110
106996COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCC(=O)N4C[C@H](CCl)c5c4cc(O)c6ccccc56576.084.696191.67919.473.826.516.51NEUTRAL34120.29C32H34ClN3O58109.6588.899162194780910.316085205499111111110
210719CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C843.953.63154230.5217211.754.963.833.83NEUTRAL16020.13C44H61NO1516419.16759.01909090909099.011779889294411111117
1157569CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C)NC(=O)[C@H]4CCCCN4CC1=O623.781.2373138.841115.254.964.032.28ACID24510.32C34H49N5O611318.77.44769461703090111111
177753CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC(O)CCCCCC(O)CC2=C[C@H](C)OC2=O624.939.2474116.452829.764.967.037.03NEUTRAL04420.05C37H68O77414.59604155621928.233784564206401111110
566814CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(F)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C)C803.863.46145224.441628.534.962.712.67NEUTRAL15720.12C41H54FNO1415518.22666666666676.96833333333337.940498152522712121212
399572CC(NC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2c3ccccc13)c4ccccc4441.523.443278.51507.824.962.952.94NEUTRAL33310.6C27H27N3O36208.227.53749805966440121211
140392C[C@H]1C2C(C[C@H]3C4CCC5Cc6nc7C[C@@]8(C)C(CCC9C8C[C@@H](O)[C@@]%10(C)C9=CC%11O[C@]%12(CC[C@](C)(O)CO%12)[C@@H](C)C%10%11O)Cc7nc6C[C@]5(C)C4C[C@@H](O)[C@]23C)OC1%13CCC(C)(C)O%13883.215.11104143.620211.94.964.474.47NEUTRAL16410.26C54H78N2O810417.03669920221477.05527737790567.8262470500118121212112
80429Fc1ccc(cc1)c2nnc3c4ccccc4c(OCc5ccccn5)nn23371.374.065065.2409.763.054.824.82NEUTRAL52800.48C21H14FN5O6008.55757.9197303916960121214
80665Cc1ccc(COc2nn3c(nnc3c4ccccc24)c5ccccc5)nc1367.44.345065.2409.763.315.015.01NEUTRAL52800.47C22H17N5O6008.52257.45627885694010121214
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245562Oc1nc2CCN(Cc3ccccc3)Cc2c4nc(cn14)c5ccccc5356.424.044153.66309.769.193.390.88BASE42700.6C22H20N4O5107.83039794014867.5688126574110191933
140399C[C@H]1C2CCC3C4CCC5Cc6nc7C[C@@]8(C)C(CCC9C8C[C@@H](O)[C@@]%10(C)C9=CC%11OC%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)C%10%11O)Cc7nc6C[C@]5(C)C4CC(=O)[C@]23CO[C@@]1%13OC(C)(C)C[C@H]%13O913.193.63125180.921213.462.3866NEUTRAL16610.26C54H76N2O10125110.79484905862610.2468227728028.6099872234862191919114
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393895COc1ccc2c3CN4CCCC4Cc3c5cc(OC)c(OC)cc5c2c1363.454.244030.93309.767.894.273.66NEUTRAL32710.65C23H25NO34007.92956173896866.86906242855667.9056524410201212121110
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1521655COC(=O)c1sc2nc(C)ccc2c1Nc3cc(OC)c(OC)c(OC)c3388.443.6771107.15709.768.490.03-1.09NEUTRAL32710.62C19H20N2O5S7109.027.10618421987227.6782011063734252525110
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380615COc1cc(Sc2c[nH]c3ccc(F)cc23)cc(OC)c1OC333.384.44168.78509.764.962.942.94NEUTRAL32300.75C17H16FNO3S4105.19632327678187.69249158260130313122
380608COc1cc(Sc2c(C)[nH]c3ccccc23)cc(OC)c1OC329.414.344168.78509.764.963.293.29NEUTRAL32300.76C18H19NO3S4105.25174123934727.81960882089580313122
380619COc1ccc2[nH]cc(Sc3cc(OC)c(OC)c(OC)c3)c2c1345.414.185178.01609.764.962.392.39NEUTRAL32400.73C18H19NO4S5105.36851543289567.65889972895120313122
382088C[C@@H](\C=C/C=C)[C@@H]1OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C532.755.4764107.22329.764.965.65.6NEUTRAL03830.22C32H52O66418.4677.17118982314148.1616280869545313131110
1733451COc1ccc(c(OC)c1)c2cccc(n2)c3ccc(OC)c(O)c3337.374.285160.81504.56.854.560.51ACID32500.75C20H19NO45108.18333333333334.93907360803997.841679383255832323226
336995CCOC(=O)c1[nH]c2ccccc2c1Sc3cccc(OC)c3327.44.724176.626013.94.964.074.07NEUTRAL32310.66C18H17NO3S4105.3321427626917.59345246142010323223
1425128CSSCCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c7ccccc67764.216.0196237.261139.765.684.954.94NEUTRAL65140.04C35H31ClN5O7PS212639.18666666666675.46076531976148.224509720618333333314
1425129CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c7ccccc67806.296.9196237.261232.4410.886.673.75ZWITTERION65430.04C38H37ClN5O7PS212639.15666666666675.36146329816788.455876260965133333314
1817462COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c(\C=C\c6ccc(CN7CCOCC7)cc6)n[nH]c5c4)c2c1506.594.415279.48619.764.965.715.71NEUTRAL43800.41C31H30N4O372086.26933259109967.54873379027373434341018
12588COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl655.185.5282132.568212.834.963.363.36NEUTRAL24610.36C35H43ClN2O8102110.4802039717357.89182456916310.154442456177353535314
360604COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2N)cc1315.3635162.94609.764.413.113.11NEUTRAL22320.66C18H21NO45205.87768941168877.46789035164620363626
306312CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1473.651.475398.741104.687.865.032.41ACID13410.42C27H43N3O47308.6557.73340502951748.52248747697363636313
1952470COc1cc(C(=O)c2cccc3c2ccn3C)c(O)c(OC)c1OC341.363.445169.92507.864.962.812.68NEUTRAL32510.72C19H19NO56105.82066103922627.66822632648830383824
177882CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O624.939.2474116.452829.764.967.037.03NEUTRAL04420.05C37H68O77414.71066181125247.790587922280503939113
425283C[C@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@]%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@H]4CC(=O)[C@]23CO[C@@]1%13OC(C)(C)C[C@H]%13O911.173.38125180.921213.462.375.485.48NEUTRAL16610.26C54H74N2O1012519.34854186679979.43810477083668.2861011601791404040122
62208CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O622.929.0473105.452529.764.966.966.96NEUTRAL04420.07C37H66O77318.81666666666676.19933051407138.1065678245336404040229
1604872COc1ccc2C(=CCCCc2c1N)c3cc(OC)c(OC)c(OC)c3355.434.025162.94509.764.482.572.57NEUTRAL22610.82C21H25NO45209.06531231128266.1645587351718.968476956435641414126
369737COc1ccc2c(n[nH]c2c1C#CCO)C(=O)c3cc(OC)c(OC)c(OC)c3396.393.2372102.98010.434.962.442.44NEUTRAL32920.45C21H20N2O68209.03333333333337.30018550663488.944352021438143434329
614816COc1cc(\C=C\C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)C(=O)O)C(=O)\C=C\c5ccc(O)c(OC)c5)ccc1O835.813.6177291.042133.531.81.11-2.82ACID46130.04C42H41N7O1219827.80566046126387.80615089523757.8326706846877444444126
6088COc1ccc(\C=C(/C)\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O358.393.846174.22709.514.962.622.62NEUTRAL22620.6C20H22O66109.5866.44793485038268.9100692962647444444413
1623452CSCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C533.720.8894209.73419.7610.5810.684.8BASE03430.23C22H35N3O6S39408.8397320855218.48553728273258.1600762930894444444429
54712CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C785.094.8282161.6521113.817.45.445.14NEUTRAL25500.18C42H68N6O6S12218.21221551336568.22987331004798.0714763817737444444414
1521562COc1ccc(OC)c(c1)c2noc(Nc3ccc(C)c(F)c3)n2329.333.975169.41509.768.293.752.82NEUTRAL32400.77C17H16FN3O36104.17072600388847.75727597775220454511
1521557COc1cccc(c1)c2noc(Nc3ccc4OCCOc4c3)n2325.323.086178.644013.739.045.153.5BASE32400.79C17H15N3O47105.33599808589597.95441176727420454511
1570542NC1CCC(CC1)Nc2nc(NCc3ccc(nc3)c4ccccc4O)c5ncn(C6CCCC6)c5n2498.624.5284126.8709.765.017.287.28NEUTRAL43700.29C28H34N8O9507.71166666666675.90688888888897.68437470538724545451015
1521581COc1cccc(c1)c2noc(Nc3ccc4OCOc4c3)n2311.293.066178.64409.769.673.541.33BASE32300.8C16H13N3O47105.32817036383787.88890065075580454511
1521558COc1cccc(c1)c2noc(Nc3ccc(OC)c(Cl)c3)n2331.753.945169.415013.78.364.723.56NEUTRAL32300.77C16H14ClN3O36105.27402720758168.02918553628980454511
1521563COc1ccc(OC)c(c1)c2noc(Nc3ccc4OCCOc4c3)n2355.343.067187.87509.760.317.387.38NEUTRAL32600.75C18H17N3O58104.97841237028177.9121087016830454511
1521580CCOc1ccc(Nc2onc(n2)c3cccc(OC)c3)cc1311.343.635169.41609.224.963.893.88NEUTRAL32300.75C17H17N3O36105.37284436549397.99839732792080454511
1788672COc1ccc(C(=O)NC(=O)Nc2ccc3\C(=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)\C(=O)Nc3c2)c(F)c1588.633.3165144.66819.759.093.331.65BASE34310.26C31H33FN6O511518.365.12589428988698.01180720864634747473438
486020CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C871.963.5164239.7417211.54.964.244.24NEUTRAL16220.13C45H61NO1617418.77611111111117.9006205991318.6807568780635484848211
1947752CC\C(=C(\c1ccc(\C=C\C(=O)O)cc1)/c2ccc3[nH]ncc3c2)\c4ccc(F)cc4Cl446.96.813265.97614.491.25.612.76ACID43220.25C26H20ClFN2O24218.09854506486585.88862680410147.83212956971015050501521
1623543COc1ccc2N(CCC(O)c2c1)c3nc(C)nc4ccccc34321.372.935158.48201.824.963.510.01ACID32400.79C19H19N3O25107.73690046294696.01579435582897.561095168624450505025
361088COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(NC(=O)c4ccncc4)c23409.462.225196.985011.183.432.72.7NEUTRAL32900.7C21H19N3O4S7108.03333333333336.20682838144517.94366990834651515126
361102COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(NC(=O)c4occc4)c23398.432.764197.235012.230.582.912.91NEUTRAL32800.72C20H18N2O5S7108.00166666666676.13343489393527.751962685084651515126
1579662COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccccc34325.795.054038.25219.764.964.844.84NEUTRAL32310.62C18H16ClN3O4018.78767029939596.55580342051078.294664256625152525227
1180204CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O547.751.3494209.735112.724.961.481.48NEUTRAL03530.22C23H37N3O6S39408.66004872388587.81738766730727.8092599782469535353833
1287061COc1ccc(CC2NC(=O)\C=C\CC(OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C(C)C3OC3c4ccccc4)cc1Cl655.185.5282132.56826.114.962.470.93ACID24610.36C35H43ClN2O8102110.4792807017547.655737134956305757157
210339CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C6CC6)C(=C1C)C2(C)C)OC(=O)C)C853.953.61154230.5216211.54.963.583.58NEUTRAL16120.14C45H59NO1516417.37703107502628.67664727014206060220
542568CC(=NNC(=Nc1ccccc1Cl)S)c2ccccn2304.83.85288.4440-2.988.033.521.5ACID22040.39C14H13ClN4S4108.45332678831165.57995104913378.0669477785916363631621
1179929Nc1nc(Nc2ccc(cc2)[C@@H]3CC[C@H](CC3)N4CCOCC4)nn1c5ccccn5419.523.957294.12509.767.953.192.55NEUTRAL33100.65C23H29N7O8307.94338200260167.09147952711757.40739250741316363631522
1536075Cl.Cl.Cl.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC369.422.7883117.54603.364.962.1-1.57ACID32700.61C19H26Cl3N5O38505.83452802637298.40495490867270676722
1623546COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4ccccc34320.352.435167.34209.764.963.393.39NEUTRAL32400.79C18H16N4O26108.61812286156996.11481957432418.282531255217568686825
1308993Cl.OCCN(CCO)CCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-]370.42.1273114.44909.764.963.182.6932730.3C19H23ClN4O48308.34785714285717.488483994459507070170
384880COc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1363.454.244030.93309.767.894.273.66NEUTRAL32710.65C23H25NO34007.96476190476196.62019478575247.8357081810773747474219
1335704Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F410.392.348189.63409.764.766.266.26NEUTRAL22900.82C18H21F3N6O28209.4533599769335.662981143939.02264002171997474741223
1521637CC[C@H](C)[C@@H]([C@@H](CC(=O)NC[C@H]1O[C@@H]([C@@H](OC)[C@@H]1OC)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C705.922.2694156.562119.596.561.811.74NEUTRAL15000.15C37H63N5O813417.964.87816621208457.886727925633382828225
161178COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N315.3635162.94609.768.425.864.28NEUTRAL22320.66C18H21NO45207.91764048337566.4414220998417.5625607291895939393225
152957C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C493.663.5772137.492013.572.56-0.09-0.09NEUTRAL13410.6C26H39NO6S7208.31300428509498.70839241586487.9608441022455105105105269
334592COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1377.484.694030.93309.767.894.84.19NEUTRAL32810.62C24H27NO34008.60767.95804651787347.8587108466857116116116284
1915COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1325.372.4372109.17409.766.691.971.93NEUTRAL32400.76C17H19N5O27407.985835441697.86958640641677.4958693504735146146146322
19101COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC369.422.7883117.54603.364.962.1-1.57ACID32700.61C19H23N5O38508.4187998942217.1854415727058.34304679616612282282282043
419032CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3465.544.0763108.067010.881.663.943.94NEUTRAL33400.49C26H31N3O58308.626.96925776007918.595365273294577877877813682
Compounds with a predicted cytotox score >7.4 in more than 6 occassions