diff --git "a/example-data/wong24-sau-tox-1000.csv" "b/example-data/wong24-sau-tox-1000.csv"
--- "a/example-data/wong24-sau-tox-1000.csv"
+++ "b/example-data/wong24-sau-tox-1000.csv"
@@ -1,1001 +1,1001 @@
-Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,pubchem_id
-ATOMOXETINE HYDROCHLORIDE,CNCCC(Oc1ccccc1C)c1ccccc1.Cl,0.993445,1.003474126,1.012180714,0.81133136,10017866,6850812.0
-BRD-K39272629,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1cccs1,0.930034447,0.982005601,0.987159854,1.042003041,10022576,44497127.0
-BRD-K81728234,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCN(C)C,1.007756894,0.995068079,0.973570307,0.978978098,10051705,44619713.0
-BRD-K50558408,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)-c1ccccc1C,0.969111541,0.922921051,0.96893104,1.018084353,10055502,54631001.0
-BRD-A56629511,OCc1cccc(c1N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@@]23O[C@@H](C=C2)[C@H]([C@H]3C1=O)C(=O)O)Cl,1.00983017,0.95281279,0.99653179,0.977418758,10062410,
-BRD-K59509922,COCc1cn(nn1)CC[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1,0.85198997,1.014621918,0.984922427,0.98710424,10070618,54642067.0
-BRD-K04121532,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,1.059996376,0.933691606,0.98639207,0.968003255,10071102,54616663.0
-BRD-K76868009,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.216917839,0.962158917,0.979549605,0.981973196,10085600,54616270.0
-BRD-K35975131,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1)C#CCc1ccccc1,0.952424154,1.010200329,0.987403078,1.00138564,10097971,54619903.0
-BRD-K47055739,O(c1ccccc1)c1ccc(cc1)/C=N/c1ccccc1,1.430177629,0.915797753,0.99846406,1.06023928,10118975,690951.0
-BRD-K04699185,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc2c(c1)OCO2,0.93216307,0.944466474,0.993917238,0.963676902,10133979,44495811.0
-BRD-K01350173,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.544885761,1.022180827,1.072523556,0.967238949,10136345,54616667.0
-BRD-K42287676,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.903639043,1.010013207,1.005452944,0.957746058,10145934,44618955.0
-BRD-K17804045,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.163264239,0.081191093,0.289032851,0.066146793,10148098,54616376.0
-BRD-K86296121,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cc1cn(c2ccccc12)C,1.132392242,1.00143737,1.006883355,0.996526396,10168392,44488125.0
-BRD-K17913078,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.860945434,1.010373823,0.984256932,1.036854647,10171217,44494350.0
-BRD-K34518971,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,0.273415971,1.003891415,0.995322501,1.020097417,10172381,44500627.0
-BRD-K40480569,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,1.14704937,1.021969979,1.031873818,0.918453222,10192345,54614274.0
-BRD-K15493313,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)N1CCOCC1,1.003842926,0.999847226,1.00231117,1.013681592,10193237,54648424.0
-BRD-K50230183,C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.456025348,0.973570762,0.858702652,0.955622723,10196286,54616283.0
-BRD-K96913461,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1cccc2c1OCCCO2,1.284141054,0.970651217,1.032557265,1.077844835,10204588,60185726.0
-BRD-K20063399,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.937022913,1.005829173,0.991667712,1.006836582,10230826,54615961.0
-HYMECHROME,Cc1cc(=O)oc2cc(O)ccc12,1.008345,0.961841211,0.992655254,0.878917073,10236515,5280567.0
-BRD-K97601685,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.01760066,1.09734695,0.991152157,0.976239134,10237460,54616280.0
-BRD-K80459184,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1cccs1,1.146965041,1.009249125,1.056829731,1.017364666,10255883,44620101.0
-BRD-K36006126,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)Br,0.986953848,1.012003035,1.004921997,0.971559931,10298605,54626450.0
-BRD-K47086999,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.995601968,0.980515955,0.98323243,0.943043601,10301719,44502733.0
-BRD-K02813113,COc1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@@H]1O2,0.970762034,0.983906391,0.992346621,1.021322222,10310844,54646316.0
-BRD-K55228336,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,1.241535649,1.040423971,1.048985853,1.006893217,10336745,44616389.0
-BRD-K21950102,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)c1ccncc1,0.907572065,0.988626142,0.931883131,1.024076579,10337234,44495403.0
-BRD-K12310835,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccc(cc1)C,0.905613633,0.972904453,0.984348172,1.050112702,10365810,44496482.0
-BRD-K25447152,CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.915196837,1.017470212,0.982723238,0.975644743,10369093,54639991.0
-BRD-K58775299,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,1.279612717,1.028009769,0.954696499,1.000239563,10371576,44620489.0
-BRD-K66812281,C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.915342455,1.122275752,0.986128478,1.066998044,10372462,54615088.0
-BRD-K62110175,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccc(cc1)C,1.046651207,0.990113357,0.997211423,1.030466359,10395888,44490564.0
-BRD-K47886387,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cc1ccccc1,0.923493474,1.029210941,0.973639476,0.999802594,10401823,44489237.0
-BRD-K08760977,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.981544638,1.003258945,1.001108452,1.009761126,10414279,44490343.0
-BRD-K59567542,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C,0.926236695,1.024081784,1.012047336,1.061241281,10415101,44493582.0
-BRD-K75308783,COc1cc(cc(c1)OC)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccc(c(c1)OC)C,1.511461909,1.090087623,1.051423458,0.972912056,10415788,49867926.0
-BRD-K63323198,NN1C(=S)NN=C1C(F)(F)F,0.919861509,0.946479255,1.005426507,1.119763295,10423042,2780764.0
-BRD-K91506148,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1cccs1,1.10659812,1.100754237,1.021852303,0.837926787,10427053,44494312.0
-BRD-K04546974,OC[C@H]1O[C@H](CC(=O)NCc2ccccc2F)C=C[C@@H]1NC(=O)c1cnccn1,1.023191528,1.022650363,0.989696048,1.004893033,10437748,54639878.0
-BRD-K01825694,N[C@@H](Cc1ccc(cc1)Cl)C(=O)O,1.003784562,1.003174282,1.014701841,1.02984011,10453325,736190.0
-BRD-K03295830,Cc1ccc2nc([nH]c2c1)SCc1ccc2ccccc2c1,1.157929448,0.839163582,0.991667165,1.023819029,10455685,923760.0
-BRD-K19804087,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.888399397,1.05275654,0.989115545,1.034342377,10474518,44620028.0
-BRD-K70079846,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.963967497,1.197447579,1.024379586,1.021414363,10516352,44616906.0
-BRD-K20499395,COc1ccc(cc1)OCC(=O)NCC(=O)O,1.067623992,0.992774181,0.991306521,0.997011949,10518023,787614.0
-BRD-K27172015,COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2OC[C@H]1C)NC(=O)Nc1ccccc1)OC,0.893502629,1.016577268,1.000671573,1.076428159,10519092,54632256.0
-BRD-K95033227,CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)c2ccc3c(c2)OCO3)O1,0.947819411,0.944668401,0.934297304,0.962125429,10532436,54654148.0
-BRD-K82595633,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.148925697,1.038582041,0.990471732,1.030418133,10539262,44492092.0
-BRD-K57812376,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,0.87676185,1.07743751,0.985774953,0.991622413,10545823,44489950.0
-BRD-A59183696,N[C@@H](CCO)c1cccc(c1)Cl,1.001707067,0.982720151,0.996404324,0.994841008,10545916,7096764.0
-BRD-K03954318,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NS(=O)(=O)c1cn(cn1)C,0.987616994,1.022636746,1.003369522,0.960220585,10567895,44494023.0
-BRD-K37802883,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccccc1,1.119153558,1.035779523,0.997200109,0.982000736,10584489,44488393.0
-BRD-K66188592,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.839447399,0.928895056,0.709933565,1.036553695,10587188,54615129.0
-BRD-K81069746,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(cc1)OC)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.118677739,0.948037769,1.001608641,1.035935245,10601751,44497355.0
-BRD-K60164567,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,1.007778994,1.021872507,0.991210324,0.986796569,10604109,44500586.0
-BRD-K35038821,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)S(=O)(=O)c1ccc(cc1)F)CC(=O)N[C@@H]1CCN(C1)Cc1ccccc1,1.17690911,1.074287704,1.018421375,0.883144265,10607809,54659258.0
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-BRD-K58191100,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)[C@H](C)CN([C@H](C)CO)C2=O,1.188457545,0.99519851,0.987314987,1.021058334,41979522,44496549.0
-BRD-K84194193,CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1)NS(=O)(=O)C,0.981687046,0.924475962,0.981603958,1.035226819,42093401,54635400.0
-BRD-K43755571,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)C1CC1,0.891996522,1.019226936,0.979856499,0.971788831,42233010,44499075.0
-BRD-K83941686,COc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)O,0.968074952,1.010107823,0.969700564,0.94476122,42880574,54659675.0
-BRD-K91869493,O=C1CSC(=S)N1,0.900101839,1.000122899,0.986727387,1.001422237,42895445,1201546.0
-BRD-K37900292,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.97252727,1.042969421,1.01845901,1.067766132,42900035,
-BRD-K58698458,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NS(=O)(=O)C,1.02065754,1.095252846,1.026755847,1.064987304,42998985,44492176.0
-BRD-K31660608,CNC[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Cn1cnnn1,0.908249281,1.030723132,0.972901069,0.980836508,43000764,44493213.0
-BRD-K08114154,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,1.098262992,0.921504959,0.990043038,0.948231725,43051170,5889.0
-BRD-K23755779,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)Cc1ccccc1)NC(=O)c1nc2ccccc2s1,1.475968968,0.966396207,0.998211026,1.077149197,43634092,54636983.0
-BRD-K99012346,CN(C)S(=O)(=O)c1ccc2c(c1)CCN2,0.996005386,0.995899954,1.01370271,1.080655429,43749673,2736127.0
-BRD-K03852890,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.058176965,1.017101991,0.958170097,1.00391991,43773311,54616799.0
-BRD-K48549412,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(C[C@]13CN(C1)C(=O)Cc1ccccc1)C(=O)c1ccccn1,1.097145169,0.984798764,1.017507594,1.018732277,43819091,60189715.0
-BRD-K02389416,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1,0.813660012,1.013746878,0.981817692,1.036931165,43918909,54658997.0
-BRD-K57352884,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.996467999,0.889233311,0.930562365,0.974824994,43928860,54617664.0
-BRD-K35264445,C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.889910119,1.047824789,0.981457659,1.046861752,43931353,44494402.0
-BRD-K75941410,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)CC1CCOCC1)C#Cc1ccc(cc1)F,1.099356381,0.945247037,0.96304794,0.985561422,44215391,54621525.0
-BRD-K65643573,C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.741166957,1.02370281,0.984305482,1.000852992,44264911,44618136.0
-BRD-K97784715,COc1ccc(cc1)-c1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2)[C@@H](C)CO,1.104055159,0.967449536,0.980113367,1.022219534,44395198,54619313.0
-BRD-K51516836,COc1ccc(cc1)CNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(cc32)NC(=O)NC2CCCC2)[C@H](CO)O1,0.901870623,1.062979118,1.016353368,1.004183785,44524898,54647878.0
-BRD-K85924286,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)-c1nccs1,0.897476221,0.912582362,0.666279491,0.931004841,44632895,44496978.0
-BRD-K31808056,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1Cl)Cl,0.967893012,0.973008282,1.000967672,1.026027866,44771277,60185755.0
-BRD-K28519901,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.793049495,1.129036194,0.985344456,1.048254947,44771928,44496868.0
-BRD-K40518072,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1c(noc1C)C,1.00365428,0.892441637,1.02267518,1.043084691,44898711,44504407.0
-BRD-K98069141,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.031970321,1.028897723,0.999394077,1.018940654,44910827,44619576.0
-BRD-K80465262,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.984646571,0.987359576,0.976931379,1.000787711,45152333,44497262.0
-BRD-K45184270,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.256356146,0.935092064,1.011319807,0.973835503,45213382,44618684.0
-BRD-K29196624,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cccs1,1.156806467,1.008781897,1.002727714,1.119937827,45325777,44486247.0
-BRD-K23233603,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.036928188,1.013790841,0.999373376,1.041566,45419419,54617330.0
-BRD-K08648091,CN1C(=O)NC(=O)c2[nH]cnc21,1.071035101,1.121175771,1.047844808,0.933699982,45458163,70639.0
-BRD-K26033598,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)Cl,0.930387815,0.907508179,0.979342282,0.942765711,45563901,44502291.0
-BRD-K64255844,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)Nc1cccc2ccccc12,1.164310993,0.959266639,1.013415188,0.912728112,45681211,44483541.0
-BRD-K58398424,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]13CN(C1)S(=O)(=O)c1cccs1)C(=O)c1ccccc1,0.933694588,1.052481553,0.976275379,1.049238651,45681783,60190240.0
-BRD-K27009196,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)C#CCN(C)C,1.080140503,1.033090776,1.049986916,1.036925088,45881036,54625159.0
-BRD-K79242575,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CC1,1.067875141,0.961124059,1.014293873,1.102792131,46026758,44488330.0
-BRD-K02921371,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CC1)-c1ccc(cc1)C(=O)N(C)C,0.851363652,1.001310833,0.96223072,1.033085624,46091632,54621681.0
-BRD-K52474300,OC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CC=CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O,0.850376165,0.986197425,1.022029511,1.088675935,46161594,
-BRD-K36021184,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.031316477,1.005997408,1.007925592,1.100621224,46442428,54623532.0
-BRD-A23118796,CN1C(=O)N(C)c2nc(n(c2C1=O)C[C@@H](O)COCC=C)N1CCOCC1,0.94813519,0.997169216,1.024874628,1.110477744,46614260,40483559.0
-BRD-A05933750,Oc1ccc(cc1)[C@H]1CNC(=O)C1,1.032994853,1.034456202,0.971708419,1.016010488,46665089,96010559.0
-BRD-K25262909,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2)-c1ccncc1,1.078907459,1.007325423,1.002635755,0.995805478,46730546,54626261.0
-BRD-K81373324,CCCNC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccc(cc1)C,0.980461138,1.024743937,1.0211876,0.905949134,46795900,54622369.0
-BRD-K25422693,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.081503971,1.034864902,1.011692943,1.135638136,46839153,54617366.0
-BRD-K91248588,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)NC1CCCCC1)C#CC(C)(C)O,1.002864621,0.980319386,0.985839554,0.970578177,46949912,44506113.0
-BRD-K85050076,O=C(Cn1cnnn1)NS(=O)(=O)c1ccccc1,1.056457143,1.025754777,0.968069445,0.97952572,47067433,
-BRD-K57344244,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccncc1)NC(=O)Nc1cccc2ccccc12,1.157590871,0.900806001,1.029472829,0.942619572,47321357,44483810.0
-BRD-K62536698,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)c1cccnc1)-c1ccc(cc1)C(=O)N(C)C,1.051978126,1.016164701,1.013317018,1.104900244,47381375,54627649.0
-BRD-K88033154,Clc1ccc(cc1)-c1ccc(s1)C(=O)OCc1ccco1,1.380507835,0.973918795,1.026324534,0.996010876,47436130,2823751.0
-BRD-K07408466,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.817601973,0.080532784,0.289237695,0.49003614,47465131,44501310.0
-SALSOLINE,COc1cc2c(cc1O)CCNC2C,1.1909,0.942023933,1.015493144,0.764594819,47525665,46695.0
-BRD-K84787606,COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)CN(C)C)[C@H](CO)O1,0.992843662,1.038131607,1.00482437,0.964399854,47839574,54646041.0
-BRD-K26682747,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,1.096964897,0.988681573,0.997130966,1.028241406,47974717,44505859.0
-BRD-K89255395,CN(C)Cc1cn(nn1)CC[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.975082052,1.026581784,1.015854832,1.037604144,48050314,54638803.0
-BRD-K92558538,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.907100348,0.915499082,1.065088888,0.948744023,48147207,44506264.0
-BRD-K85330678,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Cn1cnnn1,0.965681792,0.965451191,1.034990911,0.923669676,48392528,54614509.0
-BRD-K76381435,NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.694611477,0.99773399,1.000017288,1.014671477,48452209,4511.0
-BRD-K33004698,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.954814281,1.074006138,0.990169486,0.993821763,48544833,44507256.0
-BRD-K52300326,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cn1cnnn1,0.885986882,0.943342073,1.01759715,0.954629475,48599484,44506892.0
-BRD-K25669552,O[C@@H](CO[C@H](COc1ccc(cc1)C(=O)O)Cn1c2ccccc2c2ccccc12)COc1ccc(cc1)C(=O)O,0.570762991,1.002839935,1.017091633,0.98667167,48835646,
-BRD-K42971473,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.076292751,0.878050031,0.969560363,0.982474479,48955282,54617485.0
-BRD-K44734679,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)-n1cccn1,0.958165025,0.991337943,1.036868591,1.074103948,49109785,44504983.0
-BRD-K49315013,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1ccc(cc1)Cl,1.157531341,1.004915912,0.987200224,0.978994605,49188659,54614449.0
-LOBELINE HYDROCHLORIDE,CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1.Cl,0.92412,1.023670629,0.987714466,0.996018149,49268479,46202.0
-BRD-K20685407,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,1.137426486,1.014470799,1.044968262,0.822756042,49301003,44202032.0
-BRD-K87798933,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,1.046541345,0.985466461,1.019781911,1.085034648,49420816,44619196.0
-ROCURONIUM BROMIDE,C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1.[Br-],1.10565,0.990755576,1.01832394,0.729022426,49752317,22058233.0
-BRD-K75413666,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.954107055,0.993228071,0.983712369,0.962211196,49898040,54618050.0
-BRD-K04657847,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccc(cc1)F)CC(=O)O,0.863485325,1.021963301,0.989447248,0.966457343,50114331,54658874.0
-BRD-K60151092,OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C=C[C@@H]1NC(=O)c1cccnc1,0.945444603,1.029359848,1.021868875,1.054359394,50146468,54638360.0
-BRD-K22685337,Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O,0.885281693,1.026617966,1.016205485,1.129576746,50259147,5104.0
-BRD-K27040396,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c([nH]nc3c1)/C=C/c1ccc(cc1)CN1C[C@@H](C)O[C@@H](C)C1)C(=O)N2,0.962064312,0.95946288,0.928389934,0.890270555,50324405,124013349.0
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-BRD-K43314293,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)c1ccncc1,0.931274459,1.004770534,1.008728409,0.908970164,58509538,44488915.0
-BRD-K20706372,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)NC1CCCCC1,1.005902644,0.834387921,0.99390331,1.011333538,58518295,44485927.0
-BRD-K08595726,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C,1.106224652,1.085157347,0.98646454,1.011628266,58526073,44490707.0
-BRD-K94106195,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1c(noc1C)C,1.078276373,1.016916209,1.040782099,0.997006518,58702072,44486086.0
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-BRD-K84430678,Oc1cc2c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)C[C@@H](OC(=O)c1cc(c(c(c1)O)O)O)[C@H](O2)c1cc(c(c(c1)O)O)O,0.88966666,0.912692275,0.912936953,0.972045059,58886906,467299.0
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-SULFADIMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0.9745,0.991345461,1.024913499,0.989566301,59059194,5323.0
-BRD-K16262116,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.696332761,0.956185524,0.998147086,1.023942343,59105496,44617946.0
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-BRD-K85841003,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1,1.161893069,0.95795247,1.000444451,0.968926806,59381000,44486663.0
-BRD-K24436584,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)C(=O)O)O2)[C@H](C)CO,0.906929363,1.027093927,0.978599628,1.012023332,59404017,54614015.0
-BRD-K39962383,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.095177196,1.011616466,0.98673238,1.025129389,59606407,44619815.0
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-OXYTETRACYCLINE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12.Cl,0.239875,1.084815331,0.987660958,0.941217272,59964348,
-BRD-K14728368,CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c1cccc(c1)OCCO)C(=O)OCCOc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)OCC=C)[C@]11C(=O)Nc3ccc(cc31)I)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.261424248,1.067519388,1.004958938,0.994696958,60084369,23834875.0
-BRD-K02292140,CSc1nc(nc2ccccc12)C,1.124529856,1.021636499,0.99051451,1.034733607,60275785,11564608.0
-BRD-K05802716,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC(C)C,0.977268897,1.009044737,0.977805924,1.012555926,60308419,54614664.0
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-BRD-K95760776,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1ccc(cc1)Cl,1.1137246,0.969895994,1.006712798,1.087285662,60770511,54614572.0
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-BRD-K70830077,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc(cc1)F,1.368500413,1.053579681,1.06352348,1.035547475,61070737,44485358.0
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-BRD-K81409119,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.766028624,0.88659771,0.621993542,0.972385283,63728842,44620424.0
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-BRD-K45368049,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)C1=CCCC1,1.234570992,1.007946537,1.031502489,0.883629242,64285548,54622423.0
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-RHODOCLADONIC ACID,COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,0.977025,0.988842461,1.019197738,0.926889895,64510067,135403806.0
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-BRD-K71705217,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N(Cc1cccc(c1)N1C(=O)c3cccc4cccc1c34)c1ccccc12,1.372057424,0.823121921,1.026584631,1.03051522,64701810,23748749.0
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-BRD-K64626674,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc(cc1)F,0.927456732,0.97072128,1.031207373,1.023408804,73114698,54614052.0
-BRD-K69347334,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)C1CC1)-c1ccc(cc1)C(=O)N(C)C,0.975643059,0.98824251,1.008379747,1.01291835,73131739,54628732.0
-BRD-K51863449,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2)Br,1.03772518,0.995706034,0.999732149,1.043697936,73258399,46904200.0
-BRD-K45089742,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Cn1cnnn1,1.112452373,1.056101773,1.052302956,1.036528854,73526817,44488082.0
-BRD-K21285405,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12,0.974985605,0.976709825,0.993134328,1.044191177,73582873,44487419.0
-BRD-K15866902,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1)C#Cc1ccccn1,1.0884827,0.978466798,1.002264876,1.004122345,73720802,54621623.0
-BRD-A31115263,CC[C@@H](C)NCCCCOc1ccc(cc1C(C)(C)C)Cl,0.125234399,0.100008607,0.084222058,0.908053343,73781686,2182868.0
-BRD-K11345432,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)c1ccncc1,0.951769664,1.011147671,1.01215441,0.905084881,73838682,44616940.0
-BRD-K93158953,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.939749948,0.932149494,1.061572996,0.959653297,73878647,54615023.0
-BRD-K14081816,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.870103243,1.014324666,0.998377011,1.003818007,73921626,44494778.0
-BRD-K88772981,O=C1NC=CN(C1=O)c1ccccc1,0.92011314,0.876598641,0.987592748,1.01943547,74178015,6624622.0
-BRD-K68723303,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1cn(cn1)C,0.894577506,0.980335883,1.003054077,0.944985691,74278840,44618223.0
-BRD-K10722141,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(C)(C)C,1.042921191,1.021456845,0.980920118,0.977168595,74314503,44505840.0
-BRD-K84966291,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.891128231,0.968478818,0.982661257,1.027379578,74369587,44619369.0
-BRD-K73811629,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,1.250479219,1.08609788,1.01043481,1.111518795,74380632,44490358.0
-BRD-K07241498,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.197683482,1.040964737,1.015765529,1.050583857,74457220,44617345.0
-BRD-K31678533,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.29096599,0.70452354,0.801945623,0.884283062,74470531,44500266.0
-BRD-K79102243,ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)CO[C@H]1C[C@H](C=C(O1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)c1ccc(cc1)C(F)(F)F,0.951523484,1.031651355,1.021957761,0.859395194,74485222,
-MEPARFYLON,C#CC(C)(O)CC,0.989,0.950882608,1.014245185,0.924314156,74531700,6494.0
-TRANILAST,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,1.0324,0.978862014,1.001870104,1.00704336,74747668,5527.0
-BRD-K10946493,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.109799232,0.969749678,0.983740982,1.042536314,74796842,44617231.0
-BRD-K04426166,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.954124626,0.965205427,1.014301437,0.988446613,74811235,54617125.0
-BRD-K25050295,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.980899045,1.066755031,1.007044613,1.082542147,74968751,44619662.0
-BRD-K04543108,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#CC(C)(C)O,0.947479047,1.023317929,0.992510053,0.926293457,75035533,54623207.0
-BRD-K98988824,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)Nc1c(noc1C)C)C(=O)Nc1ccc(cc1)F,1.114050385,0.991110584,1.008518604,0.966810271,75286804,60189725.0
-BRD-K81956585,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)c1c(noc1C)C,1.017760259,0.977595164,0.996783978,1.001537679,75293139,44487176.0
-BRD-K03347415,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.979338355,0.958081934,0.80361272,1.057898991,75354090,54616781.0
-BRD-K85123403,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.996556476,0.843471869,0.995628646,0.995561338,75365379,44497793.0
-BRD-K88050109,CCS(=O)(=O)N1CC[C@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)S(=O)(=O)c1cn(cn1)C,0.987696671,0.993625834,1.085288596,0.960239588,75374087,60184136.0
-BRD-K47769045,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)C(F)(F)F)OCCCC[C@H](C)O2)[C@@H](C)CO,1.049180847,0.817859722,1.017536664,0.996245538,75379685,54617530.0
-BRD-K72885237,N#CCC1CCNCC1,1.024839196,0.987541369,1.016638735,1.119330946,75410021,10011903.0
-BRD-K00003183,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C,0.364258456,1.00394612,0.148775706,0.891466965,75537577,216325.0
-BRD-K75541844,COc1ccc(cc1)NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)NCc1ccccc1OC,0.904966478,1.097237579,0.97273482,0.970676697,76118804,54660220.0
-BRD-K92884114,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)-c1cccnc1,1.265080467,1.002602487,0.987934189,0.986980057,76121419,54629615.0
-BRD-K26459891,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1ccncc1)-c1cccc(c1)C#N,1.167227961,0.923809362,0.985676867,1.010556409,76175563,54619582.0
-BRD-K83047562,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)c1cnccn1,0.977787736,0.971704611,0.981501936,1.003796444,76193821,44498412.0
-BRD-K06417132,COc1cc(ccc1O)CCN,0.840673976,1.038319864,1.012107038,1.002740998,76227941,1669.0
-BRD-K93753335,CN1[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)c1ccno1,0.76601121,0.996205898,0.99429652,0.976810744,76353547,54654629.0
-BRD-K20308255,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccc(cc1)F,1.253867276,0.915473039,0.936854085,0.927697568,76472684,54623595.0
-BRD-K44786736,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1cccc2ccccc12,0.872112639,0.769380234,1.007552186,0.913165097,76681448,44502102.0
-BRD-K10649245,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccccc1,0.86566634,1.039858621,0.976472634,0.905207021,76748483,44507955.0
-BRD-K97707303,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,0.980260804,0.969185632,0.997054355,1.057484389,77246537,44495506.0
-BRD-K43446768,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)N(C)C,1.147215932,1.01553149,1.021879324,0.943288656,77302584,54613999.0
-BRD-K19751432,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.075878218,1.00824418,1.008730687,0.946915146,77352746,44507257.0
-BRD-A89641706,N[C@H]1CNC(=O)C1,1.131144711,1.000659595,1.008946777,1.093061238,77444287,27369174.0
-BRD-K64930067,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.960357327,0.992778198,1.010389706,1.116653287,77500720,44618648.0
-BRD-K77484724,Nc1ncnc2n(cnc12)CCOCP(=O)(O)O,0.888541695,1.037502652,0.998884217,1.02777986,77515458,60172.0
-BRD-K02427049,CCS(=O)(=O)N1CC[C@]2(CC1)CN([C@@H](CO)c1c2c2ccc(cc2n1C)OC)C(=O)c1cccc(c1)F,1.000365631,1.011205647,0.991118244,0.991293329,77588168,60184922.0
-BRD-K81917392,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@H](C)CO,0.378181112,0.780018604,0.874296408,0.984935376,77719026,44502557.0
-BRD-K12840764,C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,1.01801775,0.974797378,1.003218901,0.996150672,77726400,54616355.0
-BRD-K10509795,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#CC1CCCCC1,0.833565867,0.969872294,0.977649668,1.024893552,77760177,46903400.0
-BRD-K15683260,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,1.004677535,0.990871399,1.124363076,1.023532326,77806739,44504528.0
-BRD-K07696107,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1cn(cn1)C,1.201876726,0.978018979,1.111050063,0.877656914,77834959,44494251.0
-BRD-K43770188,C[C@H]1C[C@@H](O)[C@@]2(O)[C@@]3(C)COC(=O)C[C@@]12CC(=O)[C@@]3(C)O,0.936086271,1.066089238,0.982713344,0.959829785,77835709,6708809.0
-BRD-K93581394,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)O2)[C@@H](C)CO,0.92928655,0.98141355,0.986665089,0.983337604,78117456,54619997.0
-BRD-K98187772,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.932279723,0.997892677,0.989406521,1.008639904,78152504,44490329.0
-BRD-K33718644,COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(cc3C(=O)N2C)NC(=O)Nc2cccc(c2)F)O1,1.079801017,1.002301707,1.073818238,0.997601822,78210576,54654661.0
-PROTRYPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl,1.02545,0.857364852,1.007620525,0.46081971,78342222,14667.0
-BRD-K73795883,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)Br,1.112961317,1.019874066,1.01843361,1.028442919,78376919,54619472.0
-BRD-K91074516,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.846943753,1.023981309,0.991664042,1.015127155,78509545,44504027.0
-BRD-K02569795,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,1.059624781,1.037098934,1.028256465,1.055574503,78848039,44617310.0
-BRD-K84606956,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl,1.176251253,0.842770926,0.328992307,0.633673599,78884665,44487893.0
-BRD-K26349472,N[C@H]1C[C@@H]1c1ccc(cc1)-c1cccc(c1)O,1.206312587,1.114811462,1.018169617,1.078389696,78909688,56639570.0
-BRD-K05357743,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1cccnc1,0.94267331,1.033064523,0.973737596,0.982802081,78928121,54618980.0
-BRD-K18117087,CC(C)CC#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1c(noc1C)C)O2)[C@H](C)CO,1.015193613,1.016499743,0.983283742,1.087641007,79166575,54627514.0
-THIOPHANATE METHYL,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.931355,0.646410924,0.863173804,0.358391158,79391569,3032791.0
-BRD-K21146129,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Cc1ccccc1,0.976706773,0.928048421,1.024750585,1.088836412,79548928,44501949.0
-BRD-K15372111,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.984513556,0.973222873,1.043434587,1.105313678,79794325,54629592.0
-INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,0.99575,0.983972427,1.020477332,0.87170434,79852283,3698.0
-BRD-K57754217,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Cn1cnnn1,0.913362534,1.082959398,1.00169083,1.04594938,80195493,44498682.0
-BRD-K19975102,Cc1ccc(cc1Nc1ccc/2c(c1)NC(=O)\C2=C/c1ccc[nH]1)NC(=O)Nc1cc(ccc1F)C(F)(F)F,1.061637055,0.561472304,0.143609471,0.868184437,80223977,68712644.0
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-BRD-K02522219,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.017225662,1.113580026,1.025507799,0.958045698,86557293,54616101.0
-BRD-K52476750,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCC1)-c1ccc(cc1)C(=O)N(C)C,1.093261743,1.000805533,1.004797831,1.058998171,86600404,54618976.0
-BRD-K00004292,CC1=C([C@@H](C(=C(C)N1)P1(=O)OCC(C)(C)CO1)c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(Cc1ccccc1)c1ccccc1,1.210428959,0.996013549,1.083193899,0.940235103,86649526,11764616.0
-BRD-A95944315,OCCCOc1ccc(cc1)C1=N[C@](CCS(=O)(=O)c2ccccc2)([C@H](O1)c1ccccc1)C(=O)NC[C@@H](O)CO,1.135206406,1.041904445,0.995053636,1.012954793,86773498,
-BRD-K87724051,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.779270485,0.081389786,0.350018662,0.138830009,86803013,44501785.0
-BRD-K95510799,CCS(=O)(=O)N1[C@H](CO)[C@H](c2ccccc2)C21CN(C2)C(=O)CN(C)C,0.916319585,1.03323077,0.990925778,1.033539274,86991650,
-BRD-K34256721,CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.891243462,1.028593031,0.983048925,0.991434704,87083719,54640066.0
-BRD-K56673107,CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(cc3C(=O)N2C)NS(=O)(=O)c2ccccc2C)O1,1.062190581,0.999322497,1.046468894,0.930794312,87093312,54657226.0
-BRD-K76170674,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.854625939,1.030512448,0.979720053,0.86213968,87412649,44489303.0
-BRD-K25961911,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(cc2)F)O1,1.406437682,1.003816147,1.053969506,1.153682056,87481625,54659717.0
-BRD-K14681218,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F,0.126469464,1.059621994,1.005716194,1.007646283,87586398,44505820.0
-BRD-K72412832,C[C@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.034640499,0.927923966,0.951883382,0.961665533,87758292,44497746.0
-BRD-K52369746,Cn1cnc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)NCc1ccc(cc1)F,0.907247938,1.003224984,0.972321404,1.010431597,87771071,54659437.0
-BRD-K81170163,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.137183835,1.008329662,0.996266801,1.071654191,87991472,54617582.0
-BRD-K11433219,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Nc1cccc2ccccc12,1.130258189,0.828440424,1.022780133,1.068671337,88058873,44504858.0
-BRD-K66642833,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cccs1,0.985395134,1.047487039,1.040816333,1.048716558,88172560,44504324.0
-BRD-K50288595,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1cccs1,0.999608024,1.099339528,0.978811141,1.019625249,88242657,44491026.0
-BRD-K37908742,CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)SS2,0.22514636,0.079616149,0.093575607,0.211582438,88256196,6223.0
-BRD-K93702979,OC[C@@H]1CC[C@@H]2O[C@H](CCc3ccc(cc3)C#Cc3ccccc3)[C@@H](C[C@@H]2O1)n1cc(nn1)-c1ccccc1,1.074152573,1.065799769,0.822636718,1.026963148,88328656,60193873.0
-BRD-K20852439,O=C(c1ccccc1)c1ccccc1,1.072999558,1.05825853,1.040090451,0.960434313,88599610,3102.0
-BRD-K85462673,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.046577238,0.97909885,1.009052046,0.982615743,88617404,44503140.0
-BRD-K60714814,OCCCOc1ccc(cc1)C1=N[C@]2(Cc3ccccc3)[C@H](O1)c1ccccc1CN(C(=O)c1ccccc1)C2=O,1.167534741,0.902208248,1.011721372,1.02543602,88927825,24868667.0
-BRD-K33697171,COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2OCCO)C(=O)Nc2nc3ccccc3s2)c2ccccc21,1.046266247,1.057707836,1.006338371,0.991399306,89461546,6732680.0
-BRD-K75714202,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.062085189,0.927478507,0.983429618,0.955647839,89523666,54615454.0
-BRD-K16147717,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)C,1.13765466,0.957562836,1.0009804,1.026069656,89587856,44486046.0
-BRD-K40264914,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,1.182564805,0.927871416,1.019370311,1.174387872,89590705,44498180.0
-BRD-A01904917,CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@]23[C@@H](/C=C/C/C=C\CNC1=O)[C@@H]1O[C@]1(C)[C@@H](C)[C@@H]2[C@H](Cc1ccccc1)NC3=O,1.086398823,1.021502398,1.03117401,1.045305925,89632933,
-BRD-A58989796,CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@H]1O,0.967702335,0.980271287,0.990596079,1.0169498,89849145,
-BRD-K44575141,COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(cc1)CO)Sc1ccc(cc1)C,1.040490156,1.130221172,1.007148981,1.090468554,89865752,24003374.0
-BRD-K01055352,COC(=O)c1ccc(cc1)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)N1CCOCCOCCOCCOCC1,0.964006316,1.024868308,1.026421142,0.987133077,89931494,6669578.0
-BRD-K11745704,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)CCN1CCCCC1)C#Cc1ccccn1,1.057035532,0.936293299,0.991686832,1.015494864,90025526,54620626.0
-BRD-K19744912,CN1[C@H]2CC[C@H](CC(=O)Nc3cccc(c3)Cl)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)Nc1ccccc1F,1.141029773,0.84715556,0.916396618,0.957701143,90087450,54654799.0
-BRD-K09496711,Fc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21,0.925054684,1.051340917,0.963269426,0.982174392,90294600,818118.0
-BRD-K16969291,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)Cc1ccccc1F)CC(=O)N[C@H]1CCN(C1)Cc1ccccc1,1.167787434,1.00331684,0.997919374,1.000203163,90409514,54659872.0
-BRD-K64034190,COc1ccc(cc1)CNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1ccc(cc1)C#N)[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C,0.982219793,1.00380994,1.001194086,0.917288813,90470073,54649463.0
-BRD-K74378303,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C)NS(=O)(=O)c1cn(cn1)C,0.929796619,1.056422819,1.026842534,0.83438413,90557783,54631485.0
-BRD-K00262667,OC[C@H]1O[C@@H](CC[C@H]1NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1ccc(c(c1)Cl)Cl,1.213943573,1.063231642,0.967198854,0.996962979,90636312,54638930.0
-BRD-A35771918,NC(=O)N[C@H]1CN(C(=O)C1)c1ccccc1,0.828996736,1.011380925,1.005337231,0.958875538,90655045,7513533.0
-BRD-K71823497,C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.022587046,1.005956083,0.997750822,1.018132163,90661136,44620707.0
-BRD-K26060080,Nc1ncnc2nc[nH]c12,0.965462432,0.992488816,0.995182186,0.981522906,90870934,190.0
-LOMERIZINE HYDROCHLORIDE,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl,1.00682,0.843347069,1.010466763,1.242876938,91130022,13579832.0
-BRD-K05768810,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1cn(cn1)C,0.985088885,1.01871881,1.003520236,1.042991022,91249142,44502492.0
-SPHONDIN,COc1cc2ccc(=O)oc2c2ccoc12,1.17145,0.9546047,1.000326254,0.954737625,91310013,108104.0
-BRD-K75696056,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.035378046,0.991247879,1.004414671,1.025358285,91311301,54616948.0
-BRD-K07737811,CSC1=NC(=O)C=C(O)N1,0.945972839,0.933104238,0.982114804,0.979357594,91327031,74795.0
-BRD-K95554982,CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C,0.938558434,0.971600259,1.020701216,1.035679766,91375988,442292.0
-BRD-K12624449,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)Br,1.376122909,1.037120946,1.053581866,0.958980102,91458290,54619406.0
-AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.1579,0.991137408,1.011753195,0.940290233,91566649,107166.0
-BRD-K67711039,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccc(cc1)-c1nccs1,0.956217391,0.983417543,0.977270244,0.99375619,91661937,44499322.0
-RANOLAZINE DIHYDROCHLORIDE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl,1.06255,1.016719803,1.008188351,0.869863713,91725176,71279.0
-BRD-K67915704,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.273786801,0.951947827,1.015787647,1.00294911,91730996,44617985.0
-BRD-A02853503,O=C(Cn1cccc1)N1CCN2CCNC(=O)[C@@H]2C1,0.998481665,1.034854799,1.02423695,0.929701851,92131826,95123348.0
-BRD-K11577463,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.928797517,1.008942245,0.999256338,1.047691076,92204608,44617274.0
-BRD-K73274698,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Cc1ccccc1,1.099134376,1.014201593,1.013383398,1.102597983,92222147,44202049.0
-BRD-K20676340,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.450320396,0.99653777,0.99095872,1.010992151,92230690,54627424.0
-BRD-K93998824,Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)CN2CCOCC2)O[C@@H]1CO,0.947685527,0.988300863,0.972436653,1.003330734,92273061,54643382.0
-BRD-K83486494,CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]21C)C(=O)O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(=O)O,0.910097233,1.016546823,1.021786883,0.986247074,92364950,14982.0
-BRD-K41139188,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1cnccn1,0.91797942,0.987672802,1.037040284,1.031575034,92449351,44484366.0
-BRD-K15690959,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)Br,1.117636205,1.037136765,1.026775499,0.918694148,92489387,44493073.0
-BRD-K15898942,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)NC1CCCCC1,1.172455499,0.927908944,0.998774972,1.006178772,92520268,44491180.0
-BRD-K49879267,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1c(noc1C)C,1.007745995,0.907043451,0.988433676,1.028940744,92812331,44492666.0
-BRD-K22699206,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccc(cc1)F,1.370612734,0.995679643,0.978312761,1.008288209,92999941,44485481.0
-BRD-K92866005,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccncc1)OCCCC[C@H](C)O2)[C@@H](C)CO,1.057480153,1.07178488,0.984211526,0.996440795,93176696,54616460.0
-BRD-K43194771,CCC(=O)Nc1cnc(nc1OC)OC,0.892703322,0.994533441,0.984880033,0.973300109,93306785,71807563.0
-BRD-A73812736,COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]23)C(=C)C1,1.246312679,0.947692299,1.003844664,0.956315862,93405209,7466448.0
-BRD-K09839514,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)c1cn(cn1)C,0.946430435,0.976299742,0.995628574,1.020180568,93645334,44504191.0
-BRD-K26767874,OC[C@@H]1O[C@@H](CC[C@H]1NC(=O)CN1CCOCC1)CC(=O)NCCc1ccncc1,0.882613503,1.015761842,1.014797428,1.043476802,93903392,54640865.0
-BRD-K98810653,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Oc1ccc(cc1)C,1.146041835,0.989625246,0.987107639,1.034220551,93915123,56835208.0
-BRD-K43393426,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1c(noc1C)C,1.070018277,0.982703069,0.9952589,1.01361342,93956668,44494295.0
-BRD-K49662137,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)C,0.924744988,1.017678757,0.989352619,1.038280633,94155498,44498815.0
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