example-data/wong24-sau-tox-1000.csv

Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id
BRD-K70993182,COc1cccc(c1)NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NCCCN1CCOCC1,0.925798348,1.053427803,1.025625168,1.073001441,10009012
BRD-K04829094,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)Cc1ccccn1)C#Cc1ccc(cc1)F,1.098563315,0.972248239,0.984602341,1.009889231,10018974
BRD-K71710985,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)NC(=O)NC1CCCCC1,1.067318334,0.980759463,1.0288547,1.055494406,10043044
BRD-K31772295,C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.622203608,0.826996083,0.966156511,0.915048312,10051784
BRD-K02269193,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)NS(=O)(=O)C,1.075464137,1.001520674,0.976810049,0.968508904,10056511
BRD-K11799866,COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2OC[C@@H]1C)NC(=O)Nc1cccc(c1)F)OC,1.059911916,0.986570034,0.985998014,1.021263573,10057475
BRD-K03441551,CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,1.010582194,1.000136173,1.020800587,0.961491994,10062601
BRD-K75675638,CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccc(cc1)C(=O)N(C)C,0.889259421,1.036594855,1.006674968,0.981385715,10071888
BRD-K15076320,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)c1ccccc1,0.928867427,0.960336241,1.017879792,0.941833964,10077294
BRD-K65858229,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)Nc1ccccc1,0.880435638,0.972901171,0.971068069,1.014427284,10081484
CLORSULON,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,1.003155,1.081488596,1.020183149,0.878046173,10082645
BRD-K62044398,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)Cc1ccccc1,0.865525245,1.096085401,0.954958409,1.01583838,10089117
BRD-K39113160,CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)N1CCOCC1,0.845063478,0.995673749,0.997218382,0.966491198,10090208
BRD-K70103925,Cc1ccc(nc1)N1[C@@H](c2ccc(cc2)CO)[C@@](C)(C(=O)NCCN2CCOCC2)c2ccccc2C1=O,1.022845713,1.006392045,0.98275904,1.009710137,10094931
BRD-K77501802,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.010692713,0.937756914,0.99115822,0.92336687,10125129
ARCAINE SULFATE,N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O,1.05485,0.954740392,1.011439376,0.43470205,10125857
BRD-K12478196,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)Nc1cccc2ccccc12,1.129029378,1.083020117,1.034400236,1.162600485,10130379
BRD-K69921195,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)-c1cncnc1,0.933385124,1.030005291,1.0098857,1.07009387,10133675
"ANDROSTA-1,4-DIEN-3,17-DIONE",CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,0.89683,0.944399758,1.009161868,1.051920079,10137384
DIHYDRODEHYDROEROSONE,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,1.01729,1.022612788,0.973462168,0.805358551,10144502
BRD-K00440074,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)C,0.97982212,0.979183913,0.997216398,0.993674557,10156128
BRD-K27341164,CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(cc2C1=O)NC(=O)C1CCCC1,0.936104327,1.009334187,1.012476321,0.95646808,10156337
BRD-K63002066,COC(=O)[C@H](Cc1ccccc1)N1CC(=C)[C@@H](/C=C/C=C)[C@@H]1[C@@H](O)CCn1cc(nn1)-c1ccc(cc1)C(=O)NO,0.920313317,1.00305707,1.025627298,0.794390504,10156345
BRD-K67829818,CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CCCCC1,0.923787345,1.107021538,0.982742619,1.031264702,10171481
BRD-K62767887,CCCc1nc2c(n1C)NC(=O)N(C)C2=O,1.196173861,1.01495339,1.041775946,1.136605228,10174763
BRD-K86335411,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1cccnc1)C#CCN(C)C,1.053695634,0.988648919,0.977113078,1.061629086,10179159
BRD-A86523169,CCOc1ccc(cc1)N1C(=O)c2cccnc2N=C1[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(c(c1)C(F)(F)F)F,0.99733449,1.024216096,0.989047395,1.00188492,10196532
CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.25111,0.211639803,0.044918726,0.193827043,10269265
BRD-K42553302,CO[C@H](CN(C)S(=O)(=O)c1ccc(cc1)F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(c1)Cl,1.305914197,0.970346461,0.988339116,1.041627472,10271029
BRD-K92486419,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1F,1.281911752,0.974089586,0.999864293,1.036875854,10293489
BRD-A53351213,CCOC(=O)CCCCCCCCCCCC[C@H]1CCC=C1,1.035441266,1.122431388,1.040808702,1.080646274,10306057
BRD-K81283869,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)c1ccccc1,1.195931332,1.008678089,1.066162712,1.042958179,10311060
BRD-K62574157,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C#Cc1ccc(cc1)F,1.178874169,0.948148116,0.991406187,1.013861572,10338306
BRD-K56908085,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)c1ccccc1,1.17106563,0.993905892,1.029795861,0.923481197,10341247
BRD-K08707326,CC(C)OCCCNC1=NC(=O)NN=C1C,1.03651531,1.136045487,1.015947903,1.000480127,10353319
BRD-K84281997,C[n+]1ccccc1/C=N/O,0.948089067,1.032635057,0.993872851,1.023236915,10353419
BRD-K49249695,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)O2)[C@H](C)CO,1.048533992,0.893467051,0.757442865,0.751683274,10353481
BRD-K04870124,CC(C)(C)NC(=O)N1CCC(CN)CC1,0.989122362,1.016356761,1.021760762,0.982157892,10364583
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
BRD-K72375447,C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1)c1ccccc1,0.852654157,0.971134547,0.993564257,0.986689569,10373487
BRD-K43165029,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)c1ccccc1,0.942060729,1.01347441,0.971821999,0.933662214,10373913
BRD-K09857326,FC(F)(F)c1ccc(cc1)/C=N/c1cc(cc(c1)Cl)Cl,1.009372248,1.049296372,0.997830669,0.986506344,10388881
BRD-K42270844,CS(=O)(=O)N1CCS(=O)(=O)[C@H]2CCN(CC[C@@H]21)CC1CC1,0.939464216,1.014650672,0.936914383,0.955137283,10395422
VIOLASTYRENE,COc1cc(CC=Cc2ccccc2)c(OC)cc1O,0.91568,0.999504868,0.987539055,0.829528373,10412354
4'-HYDROXYCHALCONE,O=C(C=Cc1ccccc1)c1ccc(O)cc1,1.0627,0.657004069,0.971384381,0.801301211,10417842
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
BRD-K46038072,COc1cccc(c1)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2)[C@@H](C)CO,1.097048121,0.985784285,1.036866224,0.93244056,10429209
BRD-K01124190,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,1.189701599,1.008993906,1.010688443,1.04973777,10429742
BRD-K45779550,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.643720173,1.071147985,0.98160741,1.047856876,10445977
BRD-K04638725,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1c(noc1C)C,1.095612484,1.113708917,1.070180265,1.039859197,10457201
BRD-K89209067,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Cc1cn(c2ccccc12)C,1.117312084,0.94283532,1.024175786,0.850666159,10468523
BRD-K32368436,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccccc1,1.086938138,1.011849701,1.029407539,0.922890674,10468579
BRD-K35221502,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,0.97736112,0.992387774,0.991532818,1.010370353,10496672
BRD-K49181434,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)C1CCCCC1,0.991492339,0.944619755,1.014751755,1.098344682,10496694
BRD-K08823645,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CCOCC1,1.180655357,0.966514458,1.058996666,0.921249277,10500310
BRD-K60486924,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccc(cc1)F,1.194848404,0.983833956,1.007822359,0.952060703,10503133
BRD-K47278610,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.037400242,0.840679309,0.944152821,0.890173483,10526009
BRD-K94478355,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)-c1cccnc1,0.987736467,0.970738478,0.992428221,1.003804712,10532661
BRD-K93080113,O=C(NCc1ccccn1)[C@@]12CNC[C@H]2COC1,1.096940141,1.019366178,1.006560173,1.024482155,10533809
BRD-K74670398,N[C@H](CCC(=O)N)C(=O)O,0.956157534,1.025524395,1.040858249,1.004503811,10548703
BRD-K23622991,CCNC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)C2CC2)C=C1,0.930384032,1.04480887,0.986387937,0.993467083,10556309
BRD-K12861366,COc1ccc2c(c1)C(=O)NC(=O)N2,0.131624691,0.663448667,0.932634206,0.427750981,10558177
BRD-A61339798,CC(C)C[C@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C,0.130712993,0.330120713,0.549593899,0.281446011,10569477
BRD-A70805467,CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N1CCC[C@@H](C1)C(=O)NCCc1c[nH]c2ccc(cc12)F,0.981897844,0.956395266,0.997394914,0.967753288,10594233
BRD-K57152477,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)C1CC1,0.929459198,0.984571029,0.99686095,1.006654075,10618778
BRD-K36654803,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)C1CCCCC1,1.117422403,0.993943848,0.99814737,0.990821555,10626581
BRD-K21449889,CC1=C(CCC(=O)O)C(=O)NC(=O)N1,0.903607337,1.059846883,0.984495396,0.940559747,10628707
BRD-K08161618,OC[C@@H]1CCCCN1,0.96943856,1.021626337,1.009186286,1.014187572,10648139
BRD-K01882265,CCn1nc(cc1C(=O)NN)C,0.925712282,0.963161799,1.012968149,0.892792414,10674423
TAGATOSE,OCC1(O)OCC(O)C(O)C1O,0.954735,1.112941458,0.999756588,1.072083716,10679805
BRD-K89105446,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)c1cc(nn1C)C,0.918235519,1.035840836,0.976255184,0.993678691,10682393
BRD-K05907338,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1cccc(c1)C(F)(F)F,1.233317578,1.051907733,0.767872665,0.995138811,10696702
BRD-K08210855,CN(C)CCCN1C(=O)[C@]2(Cc3ccccc31)[C@@H](N(Cc1ccccc1)C(=O)c1ccccc12)c1ccc(cc1)CO,0.857471911,1.033120819,1.00974179,1.054076134,10707827
BRD-K53999508,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C,0.919817528,1.00145792,0.993590291,0.944128898,10722688
BRD-K30033690,Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO,0.977379753,1.093653518,1.011985856,0.974952514,10745105
BRD-K29914954,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.140963784,0.998477322,0.975843599,0.956160969,10747800
BRD-K07649169,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1cccc2ccccc12,0.792189905,0.996260234,0.977900323,0.953242299,10760282
BRD-K81675613,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)NC(=O)Nc1ccc(cc1)F,0.939965365,0.9999178,0.994083872,1.034117834,10776702
BRD-K00202713,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)c1ccncc1,1.14817221,1.003962363,1.001386271,1.019114849,10777498
BRD-K22589098,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,0.914907065,0.981680948,1.013554155,0.991861153,10795073
BRD-K30821056,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)F,1.170971571,1.008814946,0.992746493,1.01042402,10812778
BRD-K57540096,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)NC(=O)NC(C)C,1.155953711,0.942043119,0.996891811,0.976208081,10815504
BRD-K70892056,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1,0.88606037,1.018908144,0.974071576,1.028169811,10817948
BRD-K79799066,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.996266784,1.003503294,0.989084729,0.948099461,10830171
BRD-K90544118,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)CCN1CCOCC1,1.048900076,1.053105672,1.001376683,1.03277085,10833846
BRD-K43122168,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)c1ccccc1)OCCCC[C@H](C)O2)[C@H](C)CO,1.216438382,0.973376598,1.017981543,1.061346176,10839028
BRD-K15366668,CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1,0.816154081,1.000580829,0.971604966,1.012005482,10841104
BRD-K35745500,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CC1)NS(=O)(=O)c1cccs1,1.007751311,1.023843593,1.025490461,0.947540465,10855497
BRD-K75075478,Cn1ccnc1CO,0.961040957,1.035989132,0.969283637,0.974781078,10863824
BRD-K61152973,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)F,0.894515357,0.750215484,0.991094193,0.94973942,10872580
BRD-A37951464,CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1cccc(c1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1,0.989604451,1.008256594,0.99603502,0.993780203,10882503
BRD-K15822743,COc1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)NC2CCCC2)[C@H](CO)O1,0.905758743,1.021723216,1.025019151,1.102153997,10910831
BRD-K65691725,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2)[C@H](C)CO,0.975169837,0.965676487,1.006071682,0.974713781,10920473
BRD-K08601060,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)OCCCC[C@@H](C)O2)[C@H](C)CO,1.053562513,0.964024706,1.043184684,0.961712976,10925643
BRD-K53519362,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.986955983,1.012754483,1.04125867,1.029468592,10927260
BRD-K28999076,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)CCCN(C)C,1.140067966,1.023148627,0.998738337,1.068724204,10932794
BRD-K61925142,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)N(C)C,0.951866358,1.073780297,0.98328585,0.969366985,10935604
BRD-K24384329,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccccc1,0.940939746,1.029101065,0.986044191,0.973574505,10943237
BRD-K82406232,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)Cc1ccccc1,0.825535994,1.039618172,0.978969922,0.989496034,10945244
TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.19553,0.980616738,1.00050249,1.175260279,10967893
DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,1.11275,0.950352323,1.009177745,0.789293265,10970983
BRD-K95364454,OC[C@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCCc1ccccc1,1.066322993,0.961249789,1.041171785,1.026795697,10972346
BRD-K91097645,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.090054194,1.046006196,0.970027083,1.02061976,11003717
BRD-K47570616,CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(c1)F)C(=O)NCC(F)(F)F,0.799651195,0.959649273,0.995979615,0.962771503,11021953
BRD-K56464677,COCc1cc(nc(c1C#N)N)C,1.108349102,1.1140589,1.025763442,0.89912508,11035980
BRD-K02144083,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)c1ccccc1,0.955740543,1.00516374,1.004024995,1.031953382,11046064
BRD-K73305661,COC(=O)c1c(oc(c1C(=O)OC)C(=O)C)CC[C@@H](CO)NC(=O)NCCn1cc(nn1)C1(O)CCCC1,1.010200365,1.022322063,1.011175317,0.963293835,11047591
BRD-K30895668,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)Cc1ccccc1,1.051573973,0.999215846,1.002543392,1.013113171,11073825
BRD-K83828712,NCC1CCN(CC1)S(=O)(=O)C1CC1,0.910494126,1.017540362,1.004072286,0.999664148,11075845
BRD-K75845944,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)c1cc(nn1C)C,0.930496233,1.036555355,1.011694599,1.064601306,11094125
BRD-K13660244,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)Cc1ccccc1,0.968412663,0.865555162,0.947642197,1.026123249,11100404
BRD-K90116007,CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1c(noc1C)C,0.899026558,0.996410492,0.981816938,0.9843018,11101523
BRD-A10391092,COc1cc(ncn1)N1CCO[C@]2(COCCN(C2)S(=O)(=O)C)C1,0.932397747,1.02969265,1.019589115,1.037743553,11110136
BRD-K96258508,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)C1CC1,1.102922367,1.1045085,1.145718474,1.128091971,11145808
BRD-K20699089,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2)[C@H](C)CO,1.018238963,1.000264803,0.971827999,0.982158326,11186041
16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,1.2508,1.210469944,0.996792793,0.90947047,11186448
BRD-K68986217,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)NC1CCCCC1,0.98014515,0.879831862,1.014147739,0.76905558,11188304
BRD-K91225390,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)c1c(noc1C)C,1.070808061,1.041351387,0.979830726,1.033017857,11194685
BRD-K36103497,COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(cc2)C)[C@@H](CO)O1,1.029773842,1.006614267,1.046678583,0.958951493,11212161
BRD-K96941696,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)NS(=O)(=O)c1cccs1,0.946157973,0.93179035,1.021184924,1.014113999,11229466
BRD-K22815201,CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H](CO)[C@@H]1O2,1.015889778,0.956869661,0.988549479,1.021960854,11233163
BRD-K91720591,COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(ccc2OC[C@H]1C)NC(=O)Nc1cccc(c1)F)OC,0.942509058,1.022215137,1.020760204,0.966374756,11235591
BRD-K78519456,CCn1nnc2c(ncnc12)SCC(=O)N,0.952417034,0.982640998,0.984588549,1.011156571,11256598
BRD-K56939159,COc1ccc(cc1)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.045531184,1.029091433,1.024110172,0.939233693,11284736
BRD-K94440403,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1cn(c2ccccc12)C,0.952006946,1.020842311,1.000182413,0.999005218,11288795
BRD-K26642053,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)c1ccccc1,1.13300604,0.932437714,0.750858454,0.916058629,11289230
BRD-K66950200,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)Cc1ccccc1,0.899998615,1.066024974,0.989560764,0.991784331,11292874
BRD-K42869270,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)Cc1ccccc1,0.916173708,1.008095286,0.976351608,1.005666995,11294110
BRD-K25301427,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C)C#CCN(C)C,0.993082734,1.026989219,1.017368517,0.896102697,11299871
BRD-K12960161,CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,0.849976611,1.005019057,0.989420563,1.044860916,11321421
CALCIUM GLUCEPTATE,O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.[Ca+2],1.02855,1.154646273,0.981625246,1.2149436,11327263
QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,1.09055,1.012820536,1.015327699,0.878338424,11349361
BRD-K20742705,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)Nc1c(noc1C)C,1.326027916,0.987136299,0.994301293,1.036885138,11350942
BRD-K79014470,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1)C#CCN(C)C,0.95674858,1.00161419,0.996112836,0.952144809,11370341
BRD-K49488027,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)Nc1ccccc1,0.917957461,0.933810425,0.968255965,0.991352204,11372891
BRD-K18883943,O=C1CCOCC1,0.819855224,1.046793605,0.978497172,1.075921032,11377949
BRD-K03445538,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)Cl,0.872146236,0.887668429,0.97628755,0.91568848,11383410
BRD-A49869876,NC[C@@H](N1CCCCCC1)c1cccs1,1.087258449,1.002610291,0.996452016,0.986063423,11392308
BRD-K24114510,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)C1CCCCC1,0.871942719,0.992590278,1.011180758,0.965385942,11395300
BRD-K20971113,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)c1ccc(cc1)-c1nccs1,0.781142298,1.05899213,1.003327845,1.044174462,11400702
BRD-K27925875,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F)C(=O)CN1CCOCC1,1.37783835,1.076782822,0.991350721,1.001184364,11403420
BRD-K40566034,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,1.102434903,0.967549309,0.940348298,0.933697729,11423755
BRD-K13634603,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Cn1cnnn1,1.147177441,1.190316955,1.003077171,0.981935536,11438656
BRD-K36317223,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,1.06059365,1.019811272,1.056140993,0.932607139,11440783
BRD-K48656305,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,0.935826976,1.014349162,0.988472545,1.07144769,11441513
BRD-K50281979,Cc1ccc(cc1)S[C@@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(cc1I)CO)C(=O)O,1.215487125,1.016776007,1.006400381,0.820579427,11443962
BRD-K03712862,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.958772151,0.985282983,0.996271198,1.002524069,11445775
BRD-K91483960,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)-c1cccc(c1)C(=O)N(C)C,0.834646694,1.022721372,1.018461008,0.980052022,11452126
BRD-K64592313,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)F,1.214868307,0.922886319,1.019950315,0.994422915,11460148
BRD-K37318056,FC(F)(F)c1ccc(cc1)C[C@@H]1CCn2cc(nn2)COC[C@@H]2CCCCN2C(=O)[C@@H](CCn2cc(nn2)COC[C@@H]2CCCCN2C1=O)Cc1ccc(cc1)C(F)(F)F,1.084263839,1.015257959,1.026633202,1.013203484,11460460
BRD-K90753276,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)NC1CCCC1)-c1cncnc1,1.015668129,0.986587723,0.997580926,1.029568692,11489517
BRD-K11707011,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1cccs1,1.125524668,1.025168069,0.984381947,1.041505374,11498497
BRD-K15650036,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCOCC1)-c1ccc(cc1)C(=O)N(C)C,1.480164068,0.99125181,1.009300424,0.968280938,11508752
BRD-K63213212,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)C1CC1,0.938486594,1.049178361,0.976529062,0.966118644,11514262
BRD-K89961076,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)Nc1ccc(cc1)C(F)(F)F,1.086602576,0.952290843,1.007487689,0.909517159,11515415
BRD-K82370171,COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)C2CCOCC2)[C@@H](CO)O1,1.00438985,1.055635952,1.008853777,1.004068781,11525541
BRD-K26362026,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCC(F)(F)F,1.176791177,0.984827983,1.032497986,1.039090078,11525861
BRD-K23934948,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1ccccc1,1.10494344,1.045263819,0.997795201,1.025956704,11530395
PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O,1.003025,0.585347004,1.031617592,0.624183356,11676769
BRD-K93097716,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1cccs1,1.132732029,0.973081191,0.983107171,0.991974538,11707328
BRD-K15262564,C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C/C(=C/C(=O)OCCCCCCCCC(=O)O)C)[C@H](O)[C@@H]1O,0.315229419,1.03631809,1.098594815,1.127308446,11723572
BRD-K01023436,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)C1CCCCC1,0.889426325,1.003505492,1.031593706,0.963702253,11820222
BRD-K28983141,OC[C@H]1O[C@H](CCNS(=O)(=O)c2cccc(c2)F)CC[C@@H]1NS(=O)(=O)c1cccc(c1)Cl,1.042108087,1.029073226,0.958757696,0.996557779,11997197
BRD-K93496951,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cccnc1)C#CCN(C)C,1.021425114,1.001154636,0.996332447,0.995079611,12147583
BRD-K47105324,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,1.135519734,1.002808365,1.044459288,0.982286011,12273257
BRD-K42324718,COCCCN1C(=O)[C@]2(Cc3ccccc31)[C@@H](N(C1CCCCC1)C(=O)c1ccccc12)c1ccc(cc1)CO,0.922002223,1.094088841,0.990767953,1.010747338,12325479
BRD-K71454044,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)c1c(noc1C)C,1.000704425,1.000238936,0.982340033,1.006331045,12422838
BRD-K79353080,NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](C[C@H]1O)CO,1.214774857,1.000276991,0.921778875,0.966503929,12470193
BRD-K00183292,C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C)O2)[C@@H](C)CO,0.896714036,0.976747608,0.993052253,0.951666031,12675744
BRD-K19138177,CO[C@H]1CN([C@H]2COC[C@@H]12)S(=O)(=O)c1cn(cn1)C,0.97937954,0.999385017,1.014234672,0.916147293,12994361
BRD-K50046044,CCCN(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,1.199691767,1.031180496,0.974107066,1.076723072,13017347
BRD-K62460895,CCC(=O)N[C@@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO,1.062085765,0.940620093,1.047277064,0.959908784,13059805
BRD-K24667454,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)Nc1cccc2ccccc12,1.071077882,0.924352347,0.982621731,1.029458268,13124406
BRD-K28004127,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)CCCCCC(=O)Nc1ccccc1N,0.902067173,1.045937675,1.000897632,0.98450859,13414000
BRD-K30012631,COc1cccc(c1)S(=O)(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CC(C)C,1.021465589,1.004398828,1.010698216,0.939662324,13443975
BRD-K91545726,CC1=C(CC=C)C(=O)N=C(N)N1,1.002067741,1.080445134,1.002049984,0.976824615,13466985
BRD-A76764305,CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2c1[C@@H](CCO)N(C2)[S@@](=O)C(C)(C)C)C(=O)NCc1ccccc1,1.064061595,1.003157498,0.731633641,1.00554709,13469864
BRD-K13831433,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.932281182,1.034241239,1.031980403,1.032160808,13599462
BRD-K84515353,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.940816182,0.994742749,1.007441141,1.001621533,13674886
BRD-K24451999,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)Br,1.083404462,0.948714477,0.975502479,1.048384398,13746709
BRD-K42259873,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)-c1cccnc1,0.962357684,1.016556845,0.979267358,0.914252991,13823111
BRD-K09528084,OC(=O)Cc1cnc[nH]1,1.010758059,1.002133555,0.986230939,0.98676295,14051727
BRD-K73830037,OC[C@@H]1[C@H]2CN3C(=O)C=CC=C3[C@@H]([C@H]1C(=O)NCCCN1CCOCC1)N2C(=O)C1CCCCC1,1.111309378,0.983217713,0.962204536,1.008085464,14101248
BRD-K42182795,COc1ccc(cc1)COC[C@]12Oc3ccccc3[C@@H](NC(=S)N2C)[C@H]1CO[Si](C)(C)C(C)(C)C,0.562078959,0.861678525,0.975095821,0.993939362,14208722
BRD-K70284064,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2)[C@@H](C)CO,1.16202653,0.967903994,1.014398302,1.154114521,14520156
BRD-K32599159,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)c1ccccc1,0.88835781,0.988438679,1.052927301,0.995603482,14571381
BRD-K57216724,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)N[C@@H](C)c1ccccc1,1.111396984,0.941107634,1.009806007,1.077982905,14735419
BRD-K67723520,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)Nc1ccc2c(c1)OCO2,0.942764322,0.946764936,1.014528478,0.983782029,14793983
BRD-K13992427,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)F,1.024751036,0.615120032,0.648051539,0.953948643,14822686
BRD-K93173459,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.973727872,1.086698307,0.957200096,1.134070763,14919612
BRD-K76574692,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc(cc1)-c1ccccc1,1.119165036,1.037144943,1.040003528,1.034893342,14931982
BRD-K60256985,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.941190221,0.939673088,1.006288044,0.954924044,14977757
BRD-K91676655,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)C1CC1,1.071805865,1.005395844,1.017986866,1.050741543,14992229
BRD-K16643204,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F)C(=O)CN1CCOCC1,1.102500268,1.024611969,0.968646926,0.974067269,15010897
BRD-K92804141,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)C,0.882306587,0.999079464,1.021349728,0.937269532,15022553
BRD-K07794530,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,1.081640015,1.002827468,1.022493628,1.108480478,15161118
BRD-K02427544,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)c1ccncc1,1.035505259,1.002499959,1.024047822,0.953605999,15162855
BRD-K56576097,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.28370179,1.003466784,0.998005904,0.987008529,15168695
BRD-K47264279,O=C1Oc2cc3occc3cc2C=C1,1.01706702,1.000105271,0.997373726,0.995058781,15207146
BRD-K05646132,CCS(=O)(=O)N1CC[C@]2(CC1)CN(Cc1ccccc1OC)[C@H](CO)c1c2c2ccc(cc2n1C)OC,0.876239756,1.029802538,1.01091493,1.037843002,15297282
BRD-K02011544,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)F,0.898265454,1.002979203,1.025942433,1.000746042,15481616
BRD-K89020690,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,1.05827412,0.930085085,1.005876612,0.954070588,15499531
BRD-K14605039,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,0.967944862,1.03015607,1.07116838,1.022491715,15518936
BRD-K89004174,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)Nc1ccccc1,1.082259483,0.993305399,1.009485792,0.987533452,15653559
BRD-K89312039,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)Cl,0.991494516,0.999145644,1.019385359,0.96827237,15734784
BRD-K34431359,OC[C@@H]1O[C@H](CC[C@H]1NC(=O)c1ccccn1)CC(=O)N1CCOCC1,0.959988953,1.034697496,1.032761244,0.996951915,15758261
BRD-K34361635,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1c(noc1C)C)O2)[C@H](C)CO,0.961991401,0.972123366,0.994381422,0.996912318,16109716
BRD-K63990610,Oc1ccc(nc1)C#N,1.128144508,0.960846237,0.994872776,0.993122681,16182041
BRD-K16934333,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1cccnc1,1.001303986,0.97141144,0.9993879,1.053644443,16220402
BRD-A61864256,Cc1cccnc1[C@@H](NC(=O)C1CCN(CCOc2ccc(cc2Cl)Cl)CC1)c1ccc(cc1)Cl,0.183966186,0.979503685,1.005282878,1.051505612,16225931
BRD-K15350029,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc2c(c1)OCO2,0.912122257,0.934633967,1.021116498,1.043103441,16384249
BRD-K09825305,OC(=O)CN1Cc2ccccc2C1=O,1.234905913,0.973526147,1.003922133,0.997631887,16476515
BRD-K56758930,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)Nc1ccccc1,0.895113134,1.064463991,0.993067831,1.0334314,16540456
BRD-K29891922,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1c(noc1C)C,1.050674293,1.013498545,1.036458285,0.961110127,16659906
BRD-K05506538,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccccc1,0.982456343,1.003472405,1.004382611,1.036375732,16833377
BRD-K40474424,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)C)NS(=O)(=O)C,1.035803743,0.963858404,0.97280531,0.999616839,17096988
BRD-K35147796,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,1.050719089,0.981365009,1.004412385,1.047114278,17257917
BRD-K08777248,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)NS(=O)(=O)c1ccccc1,0.938727739,1.015369144,1.014645791,1.055788338,17329476
BRD-K51112879,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1)NC(=O)C1CC1,0.985410553,1.066660434,0.999216456,0.956476293,17330131
BRD-K30962405,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2)[C@H](C)CO,1.028251319,0.984449122,0.999889394,1.06612238,17420122
BRD-K70062240,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc(cc1)F,0.819750088,1.016574702,0.947379452,1.007568291,17919809
BRD-K95591068,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,1.015725595,1.034509074,0.975929224,1.00765619,17930200
BRD-K77073709,CO[C@]1(NC(=O)CSC[C@@H](N)C(=O)O)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc1nnnn1C,0.874075096,1.058621513,0.979986692,0.948308249,18087650
BRD-K24380774,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1c(noc1C)C)O2)[C@@H](C)CO,1.174581931,0.917638716,1.029640455,1.002446827,18123401
BRD-K76748254,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.959619082,1.028977879,1.018770265,0.943123215,18137226
BRD-K48681121,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,1.016654187,1.017179939,1.021225996,1.097103478,18164312
BRD-K01225247,Cc1nccc2c3ccc(cc3[nH]c12)O,0.943366291,0.953466674,1.017380306,0.852526692,18292812
BRD-K35818445,CN1[C@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(C3)Cc3ccccc3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)c1cnccn1,0.858159494,0.999038487,0.982809251,0.965164364,18405207
BRD-K00185670,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,1.039280441,0.971582059,0.978709303,1.057969121,18489342
BRD-K47314501,C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.946839055,0.977992485,1.003594582,1.010458034,18492556
BRD-K91769316,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)C#Cc1ccncc1,1.164483439,0.796106145,0.958131131,1.151344694,18692922
BRD-K51459966,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)Nc1ccc(cc1)C(F)(F)F,0.962096561,0.994448102,1.013684935,0.948548536,18978024
BRD-K98207907,CCOC(=O)CNC(=O)c1cc(on1)C,0.930324273,1.046130456,1.009397695,1.028291107,19141108
BRD-K24843900,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Cn1cnnn1,0.992517026,1.008780642,0.999548269,0.96287526,19321709
BRD-K40243247,ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)CO[C@H]1C[C@H](C=C(O1)C(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0.994568416,1.055984209,0.988900355,0.908510743,19370154
BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccccc1F)C#CC1CC1,1.502730179,1.006399024,1.017837832,1.029851213,19457793
BRD-K18225392,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1cccc(c1)Cl)CC(=O)NCc1ccncn1,0.939224268,1.105566776,0.967353709,1.027064949,19590743
BRD-K69110385,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.933048728,0.792202517,0.966688617,0.965332999,19667542
BRD-K07657628,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.650023465,0.975713589,0.609375829,1.011614769,19812595
BRD-K07755306,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.208687434,1.019488858,1.047280851,0.892864804,20138585
BRD-K55478267,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)C)-c1ccc(cc1)F,1.196889715,0.967669562,1.030157037,0.901572888,20225131
BRD-K15597370,Nc1ncnc(c1[N+](=O)[O-])NCCN1CCOCC1,1.002515563,0.93962616,0.99618534,0.993845327,20344817
BRD-K01114588,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCCc1ccccc1,1.114172279,1.003161926,1.002167317,1.128782539,20385856
BRD-K75170527,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)NC(=O)NC1CCCCC1,1.163253916,1.043363203,1.045673193,0.907435227,20606548
BRD-K57778238,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)C1CCCCC1,1.783690305,0.977513707,0.990188885,1.114284278,20722114
BRD-K77078495,COC[C@H]1CN(N1)C(=O)c1cccc(c1)OC,0.984971698,1.002486511,1.004730668,0.966467179,20782891
BRD-K42923471,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.065822813,0.986242886,1.002541853,1.007013967,20821110
BRD-K95875768,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)Nc1ccc2c(c1)OCO2,0.971458816,1.007799012,1.000253145,1.065151789,20874736
BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.875105,0.416018617,0.992299901,0.255204213,20961843
BRD-K30584954,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.99887765,0.968994016,1.014652371,0.987059973,20973179
BRD-K08804913,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)C1CC1,1.034632077,0.988236498,1.056343878,0.878231362,20988339
BRD-K12789512,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@@H](C)CO,1.178933752,1.017635975,0.990526699,0.978991037,21078121
BRD-K11763666,COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)Br,0.935543753,0.993962144,0.974281701,1.005912515,21095553
BRD-K15356886,COc1oc(c(c1S(=O)(=O)c1ccc(cc1)Br)-c1ccc(cc1)Cl)C(=O)NC1CCCCC1,1.480676981,0.9887884,1.03287367,0.825878903,21185110
BRD-K20306420,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(cc1)-c1ccccc1)O2)[C@H](C)CO,1.218974943,0.719339938,0.982963841,0.971593865,21234602
BRD-K04294335,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,1.05836214,1.00808852,0.998294514,1.001784163,21258014
BRD-K15799473,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)F,0.763918754,1.00373217,0.981429547,0.957002703,21437105
TADALAFIL,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,0.896705,0.939184472,1.013256183,0.845886469,21592348
BRD-K70223435,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#C[C@@H](C)O,1.102357744,1.014536696,1.046654823,0.942668533,21689163
BRD-K82115725,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(cc1)C(=O)O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.251822253,1.049395721,1.025079633,1.023436876,21702613
BRD-K39449625,CNC(=O)CN(C#N)c1nc(cc(n1)C)C,0.919693395,1.001076102,1.010393049,0.969056176,21758622
BRD-K02947760,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,1.05716719,1.038000427,0.991868814,1.020236031,21794515
BRD-K27724001,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1ccccc1,0.942816289,1.004755519,1.005459894,1.047207807,21854351
BRD-K51971121,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1,0.935740845,0.966661116,0.996382735,1.005898916,21859429
BRD-K83057552,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)C,0.787430604,1.044671101,1.010411677,0.964691019,22043314
BRD-K74564678,CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)Cc1ccc(cc1)-c1ccccn1,1.028216475,1.040036712,0.975056293,1.015881334,22046565
BRD-K24982351,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1c(noc1C)C,0.991201414,0.946145416,0.983833439,0.981363588,22110839
BRD-K26001353,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#CC1(O)CCCC1,1.094060212,1.025872931,0.990810673,1.013283602,22229950
BRD-K03298230,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)F)O2)[C@H](C)CO,0.963528171,1.014439643,0.991788787,0.995812037,22393938
BRD-K77771411,COc1nc(nc(c1NC1=NCCN1)Cl)C,1.00363112,0.939936867,0.999505441,1.007744484,22533958
BRD-K76960970,OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2F)CC[C@@H]1NC(=O)CN1CCOCC1,0.927032244,1.046992555,1.030507826,0.927455095,22576405
BRD-K12294206,CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.035068704,0.98516896,1.025094579,1.005207316,23121902
BRD-K32186984,COC(=O)c1cn(nn1)CC(=O)Nc1ccon1,1.016931491,1.02681996,1.009936061,0.808333195,23334852
BRD-K47969460,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C,0.930724155,1.021414429,0.997969076,1.052556274,23472512
SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O,0.933285,1.019249774,0.981658753,0.864196852,23494331
BRD-K07135888,CCNc1nc(nc(n1)C(=O)OCCO)NCC,0.896817887,0.890258689,0.978055208,1.017320652,23897714
BRD-K10573841,CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(=O)C,0.141809444,0.837212865,1.019782476,0.377165723,23923622
GALANGIN,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,0.871805,0.997820621,0.968175524,0.915527811,24002299
OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,0.916815,1.117197486,0.992743496,1.013782157,24085511
BRD-A96071098,COC(=O)[C@]12CC[C@@H](C)[C@@H](C)[C@@H]2C2=CC[C@H]3[C@@]4(C)CC[C@@H](OC(=O)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)CC1,0.887300501,1.103680395,0.979905304,1.03131693,24318549
BRD-K00003238,COCCNCc1ccc(nc1)-c1cc2nccc(c2s1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F,0.398646069,0.10334083,0.086946652,0.771869594,24422767
BRD-K63345683,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C#N,1.088045233,1.019279665,1.052927733,1.171675276,24471855
BRD-K12974237,CN1[C@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)Cc1cccs1,1.017726527,0.951824738,1.008825501,0.994064903,24519599
BRD-K50634850,OCc1ccco1,1.145702301,0.947829093,0.962868763,1.021525825,24732251
BRD-K71503783,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)C1CCCCC1,1.148399512,1.03989463,0.981799738,1.005408982,24745873
BRD-K01182353,OC(=O)c1cc(ccc1O)-n1cnnn1,0.966228622,1.062133782,0.974708063,0.953351731,24807903
BRD-K76891405,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1,0.887563428,0.945385451,1.002268563,1.001905876,24809592
BRD-K30570423,CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2CN3C(=O)C=CC=C3[C@H]1N2S(=O)(=O)c1ccccc1F,0.885671655,0.986892175,1.019436675,1.01470672,24904038
BRD-K09391346,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)S(=O)(=O)c1ccc(cc1)F)CC(=O)NCCN1CCCCC1,1.017658303,1.001970979,0.997738459,1.027629086,24958384
BRD-K22656684,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)c1ccccc1,0.99831956,1.022781001,1.007177048,1.022501554,25068840
BRD-K49100739,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)Cn1cnnn1,0.9622204,0.985135691,0.998784917,0.999586283,25109697
BRD-K25785780,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)C,0.994244933,0.930633576,1.044413668,1.03885293,25168837
BRD-K34624563,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)Nc1ccc(cc1)C(F)(F)F,0.618207042,0.083804845,0.375667699,0.743437551,25242696
BRD-K31021370,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@@H]21,0.903018262,0.977545641,0.980670002,1.06795198,25318214
BRD-K09767767,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,0.541854282,0.963244229,0.991563071,0.989720082,25341428
BRD-K76980120,CC(C)(CCN1CCOCC1)NC(=O)C=C,0.971608941,1.04101698,0.987859631,1.01629282,25371601
BRD-K63842915,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1cccc(c1)Cl)NC(=O)Nc1c(noc1C)C,0.24549384,0.962012448,1.000117965,1.009768108,25373539
BRD-K33619654,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)O2)[C@H](C)CO,0.909813315,1.063468943,1.010898503,1.021907452,25457403
BRD-K43905307,COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1)Br,0.221742189,1.115653397,1.057915194,1.090944506,25531040
BRD-K57246187,OCCCOc1ccc(cc1)C1=N[C@@]2(Cc3ccccc3CN(Cc3ccccc3)C2=O)[C@@H](O1)c1ccccc1,1.602406459,0.708076286,0.341600341,0.744010402,25609860
BRD-K91795502,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)NC(=O)Nc1ccc2c(c1)OCO2,1.143866741,0.975455773,1.023675152,0.923489086,25628663
BRD-K96944395,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)C#Cc1ccncc1,1.131721084,0.679606864,0.974368681,0.943385294,25647306
"1,2alpha-EPOXYDEACETOXYDIHYDROGEDUNIN",CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.1291,0.949992479,1.01488058,0.98673007,25715442
BRD-K17524560,O=C1CO[C@H]2CN(C[C@@H]2N1)c1ccccn1,1.069009087,0.985230155,1.023780861,1.021131924,25890975
MITOMYCIN,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0.188195,0.227213855,1.015811795,0.379416701,26242502
BRD-K87227553,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,0.840707753,0.942558288,1.010810076,0.971072653,26355615
BRD-K12757863,CCCNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cc3ccccc3o1)[C@H](CCO)N(C2)C(=O)NC(C)C,1.062764422,0.949765842,0.999428349,1.082844208,26368192
BRD-K12172221,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(cc1)F)[C@H](C)CN([C@H](C)CO)C2=O,0.929210643,1.04193764,0.98176471,0.997242498,26513629
BRD-K32019346,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.890542423,0.941521659,1.019687962,0.97072515,26614363
BRD-K27972044,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.172785342,0.973467538,1.042533132,1.023809364,26746942
BRD-K46707915,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccccc1,1.071246553,0.929918608,0.971314472,1.056664818,26767335
BRD-K96477223,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1F,1.366692798,0.858021885,0.915064585,0.901114743,26788928
BRD-K00840305,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1c(noc1C)C,1.153479071,0.984047694,1.009187512,1.167667834,26871128
BRD-K94562203,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(c1)C#N,0.927347994,1.024884779,1.003960758,1.025715027,26891633
BRD-K28606303,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)c1cn(cn1)C,1.104075264,0.959471568,0.990750914,1.015188209,26985338
BRD-K17703146,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1cccs1,1.065994462,1.068139662,0.98776604,1.016701564,27083526
BRD-K89607923,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,1.093897429,0.985912675,1.04669617,1.013130604,27334851
BRD-K44303026,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1)C#CCc1ccccc1,0.994487608,1.118451897,1.030822814,1.004285229,27403893
BRD-K94172147,OC[C@@H]1O[C@H](CC[C@@H]1NC(=O)CN1CCOCC1)CC(=O)NCc1cccc(c1)F,1.023918169,1.015771779,1.01887964,1.003854868,27606362
BRD-K54232303,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)c1ccc(cc1)C,1.084051057,1.064918033,1.045660471,0.962693686,27656162
BRD-K77496766,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cc1ccccc1,0.766945214,1.048491083,0.974050065,0.88359554,27728172
BRD-A34393292,CC(C)N1CCOC[C@@]2(C1)CN(CCO2)S(=O)(=O)C,0.964083533,1.005176006,0.985528695,0.976447817,27821859
BRD-K57887113,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1c(noc1C)C)O2)[C@H](C)CO,1.040751304,1.016480259,0.989454315,0.992790622,27901262
BRD-K92684207,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc2c(c1)OCO2,0.965921654,1.136252764,1.028505234,0.906979459,27996953
BRD-K16463377,C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.952188559,1.011463078,1.011688339,1.040895513,28164772
BRD-A94604527,COc1ccc(cc1)[C@@H](NC(=O)C1CCN(CC1)Cc1ccc(cc1)Oc1ccccc1)c1ccccn1,0.804259418,0.974307305,0.997820636,1.028860356,28220107
BRD-K56245453,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc2c(c1)OCO2,1.019100433,1.12610255,1.033278927,0.919131116,28900919
BRD-K01676258,COc1ccc(cc1)-c1csc(n1)CCN,1.095874338,0.90229695,0.986648378,1.001305581,29025755
BRD-K67790304,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1ccccc1,0.904873846,0.998982469,1.013280536,0.932571825,29141593
BRD-K65053394,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccnc1)-c1cccc(c1)C#N,0.975927649,1.055021075,1.021687395,1.066806936,29292543
CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.025135,1.018529844,1.00320464,0.754778549,29772029
BRD-K16665361,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)Cc1ccccc1,0.999355955,1.015751996,1.041472131,0.964615737,29773594
BRD-K81993430,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)O2)[C@H](C)CO,1.028893188,0.9904665,1.022943805,1.116883755,29861999
BRD-K16519588,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,1.061695147,0.945138268,0.98580881,1.019776035,29905156
BRD-K27204104,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)C,0.940088544,1.039028248,0.992381419,0.983369384,29910798
BRD-K69539186,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)CC1CCCCC1,1.041472239,0.871153133,0.992668285,0.933192153,30036257
BRD-K57935812,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.10096423,0.988396196,0.98903956,1.032527402,30131994
BRD-K38039905,CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.273932578,0.978167803,0.998642859,1.018187145,30153445
BRD-K00019835,CN1N=C(CCC1=O)C(=O)N,0.927457953,0.980000333,0.993196257,1.005869454,30177279
BRD-K13400518,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1ccncc1,0.926356628,0.971504709,1.018210297,0.993904561,30283230
BRD-K92438040,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2,0.903068906,1.079470065,0.982074734,1.001804626,30309482
BRD-K22003570,OC[C@H]1O[C@@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1cccnc1,1.121261444,0.961021854,1.076906222,1.079260941,30391176
BRD-K73500089,OC[C@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)N1CCc2ccccc2C1,0.884289202,0.899239825,0.968097932,0.989765407,30424234
BRD-K65471828,NCc1cccc2c1OCC2,0.994624627,0.936828619,1.026082132,0.959580822,30492899
DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,0.98683,1.069585946,1.016453999,1.168044535,30536183
BRD-K64958341,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.986020279,0.965176282,1.037613409,1.018749756,30559205
BRD-K45822278,[N-]=[N+]=NCC(=O)Nc1ccon1,0.908780138,1.033853422,0.976499798,1.01391239,30726817
BRD-K18082957,Clc1ccc(cc1)Cl,0.951026767,1.058580052,1.02314424,1.014689318,31094547
BRD-K02038240,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccccc1,1.041042776,0.79737079,1.02945878,0.945696099,31345725
BRD-K63776951,COC(=O)[C@@H](NC(=O)c1cc(on1)C)C(C)C,1.010839533,1.031682573,1.001796863,0.958300804,31422277
BRD-K63500783,ONC(=N)c1cccc(n1)C(=N)NO,1.025105973,0.998915198,1.005455367,1.019600218,31445781
BRD-K93267217,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)Cl,1.216231342,1.008412831,0.989021915,1.010559092,31482830
BRD-A56559575,O=C1NCCC[C@@H]1C(=O)N1CCCCC1,0.989953879,1.04228841,0.996686425,0.951992973,31538107
BRD-K49722474,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1)C#CCc1ccccc1,0.939637451,1.082628527,0.98819137,1.046145705,31581581
BRD-K68006081,NC1=NC(=O)N(C=C1CO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.906097577,1.013415711,1.018853149,0.975303352,31648263
BRD-K77153414,Cn1cnc(c1)CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1,0.890686905,0.945578555,1.015306588,1.145591445,31668468
BRD-A04352665,CC(C)c1nnc(n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)C,0.923562489,1.051819967,1.002108434,1.014762775,31724515
BRD-K89902539,CC(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)C1=CCCCC1)C(=O)NCc1cccc(c1)F,1.238841229,1.0283973,1.051866592,0.945588456,31859158
BRD-K13513944,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)CCC(F)(F)F,1.072060677,0.997276632,0.999232227,1.017981726,31992190
BRD-K35059399,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Cn1cnnn1,1.060388364,0.957879819,1.037036635,1.030229722,32020968
BRD-K31895058,CC1=CC(=O)N(CCO)C(=O)N1,0.950146166,1.046322738,1.010509834,1.031406544,32076932
BRD-K35108231,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)Cc1ccccc1,0.956167237,0.735804629,0.981855956,0.953954981,32128746
BRD-K78174423,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.239268811,0.900415024,0.943516875,0.962407309,32154569
BRD-K45007019,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)F,0.918085803,1.000238136,0.320982436,0.129654314,32237642
BRD-K03655748,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)C,0.964368899,0.970625063,0.997766028,1.047825045,32257062
BRD-K18368603,COc1ccc(cc1OC)C#Cc1cccc(c1)-c1nc(cc2c1[C@@H](CCO)N(C2)S(=O)C(C)(C)C)C(=O)N[C@@H]1CCN(C1)Cc1ccccc1,0.806963854,1.017223637,0.981433752,0.967689472,32258617
BRD-K05461861,O=C1NC=C(N2CCCCC2)C(=O)N1,0.936982869,0.992334646,0.981343179,0.985412948,32270480
BRD-K53762271,Cc1ccc(cc1)CC1(N)CC1,1.027275693,1.024838249,0.972000143,1.022833484,32371651
BRD-K89909387,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccccc1,1.184135242,0.992037169,1.006119067,1.016000886,32382530
AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(cc3)O)C(=O)N2[C@H]1C(=O)O,0.18435,1.050688906,0.98168204,1.115291278,32459081
BRD-K68884767,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)c1ccccc1,1.265484295,0.947396086,1.003796307,0.98729731,32480398
BRD-K13934485,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,0.930273332,1.026662404,1.017541955,1.038937563,32543748
BRD-K97661746,CCCNC(=O)Cc1nnc[nH]1,1.000492404,1.007244252,1.018071449,1.081295267,32799999
BRD-K00003349,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=O)[C@@H]3C(=O)[C@]2(O)C(=O)[C@H](C(=O)N)C1=O)O)NC(=O)CNC(C)(C)C)N(C)C,0.889177804,0.964840338,1.010627025,1.000715682,32835611
BRD-K88230627,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccccc1)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.129880629,1.0022486,0.989513849,1.035043966,32858995
BRD-K69749540,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)Cc1ccccc1,0.912975783,1.014864352,0.988910864,1.004043502,33094563
BRD-K18403280,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.176858296,0.962325887,1.005109213,0.933168865,33122884
BRD-K16032845,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)c1c(noc1C)C,1.066217337,1.094021261,1.039179197,1.089988315,33750798
BRD-A85177162,CN(C)c1ccc(cc1)N[C@H]1CC(=O)N(C)C1=O,0.831023933,1.006190947,0.993468035,1.015405908,34125031
BRD-K31903015,COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1,1.052309543,1.01104094,0.827935901,0.966107996,34230455
BRD-A55974958,CCC(=O)N1CCC[C@@](C)(C1)C(=O)NS(=O)(=O)c1ccc(cc1)S(=O)(=O)C,0.839636875,0.931013699,0.987076663,1.01750672,34252721
BRD-K00557942,OC[C@H]1O[C@H](CCNC(=O)Nc2cc(ccc2F)F)CC[C@H]1NC(=O)CN1CCOCC1,0.959120715,1.021264168,1.014170047,0.953266842,34311076
BRD-K66079914,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)Nc1cccc2ccccc12,0.881571442,0.881876474,0.992272739,1.035996392,34361045
BRD-K43779682,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1cccc2ccccc12,0.90589968,0.898585841,1.045497406,0.834124572,34628887
BRD-K74749958,OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO,0.749002962,0.924997556,0.994505749,0.983942223,34911985
BRD-K51035598,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)F,0.921402264,0.612638348,0.986199678,0.944210354,34972338
COTININE,CN1C(=O)CCC1c1cccnc1,0.936385,1.101252646,1.001454215,1.015911169,35063790
BRD-K96493019,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1c(noc1C)C,1.15957402,0.957117269,1.101971897,1.074762662,35308085
BRD-K51879908,OC(=O)CNCP(=O)(O)O,0.955744387,1.056532083,0.995102756,1.037019343,35355611
BRD-K47558900,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cn1cnnn1,0.928502643,1.025287119,1.016550567,1.074641129,35395043
BRD-K62271915,OCC=CC(=O)O,0.921736788,1.051116365,0.986103577,1.015466634,35453576
BRD-K90133009,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.00996218,0.965224611,0.994377209,0.937596521,35458071
BRD-K98019070,C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2)[C@H](C)CO,0.98951973,0.992115268,0.98810168,1.034891968,35461688
BRD-K24045217,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Cc1ccccc1,1.171840348,0.99710103,1.035960137,1.066557038,35674113
BRD-K65680852,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1cccc(c1)F)CC(=O)NCCCN1CCOCC1,1.017222864,1.036485076,1.002074884,1.016520427,35688034
BRD-K00004578,CC1(C)N(CCn2c(c(nc21)-c1ccc(cc1)F)Nc1ccc(cc1)F)C(=O)CN,0.661013819,0.993769071,1.021643189,0.941341511,35707891
BRD-K98545272,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.888522675,1.02134678,0.993247538,1.091837167,35760238
BRD-K37644287,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1cccc2ccccc12,1.0927849,0.956557179,0.989194001,1.051140193,35779251
BRD-K21007474,C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.269569835,0.867934007,0.905213783,0.990925849,35837431
BRD-K42903597,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCCc1ccccc1,1.047080265,0.984031837,1.041896857,0.869952511,35950676
BRD-K81176282,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,0.90102167,0.997318764,0.995397698,0.993682743,36145107
BRD-K28659150,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)NC1CCCCC1,0.900242885,1.00125999,1.004458947,0.922757676,36345622
BRD-K82178241,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccccc1,0.872291354,1.05917233,1.087975902,0.995840062,36417466
BRD-K88763194,OC[C@H]1O[C@H](CC(=O)N2CCC(CC2)Cc2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(cc1)F,1.047327973,0.993622448,0.988005916,1.009532357,36722366
BRD-K77357790,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1c(noc1C)C,1.069350281,1.067587909,1.025482307,0.924888216,36759710
BRD-K46378293,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)c1nc2ccccc2s1,1.261134928,0.951653925,1.006900841,1.036924607,36808031
BRD-K25029498,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)N(C)C,1.193192208,0.98648637,1.00274789,1.035417391,37073478
BRD-K45146665,COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]2c2ccc(cc2)OCCO)C(=O)N2CCc3cc(c(cc3C2)OC)OC)c2ccccc21,1.075406972,0.989296858,0.996442487,1.029553095,37281846
BRD-A66338081,CC(C)C[C@@](O)([C@@H](O)C(=O)OCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.893626639,1.022869954,0.988475084,0.946697,37334322
BRD-K10396542,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.904077431,0.976050445,0.882522681,0.955935382,37409156
LIPOAMIDE,NC(=O)CCCCC1CCSS1,1.06925,0.996229819,1.011110745,1.0740566,37441392
BRD-K32057643,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)C1CCOCC1)C1=CCCC1,1.018617067,1.057902078,0.966942202,0.972502068,37522253
BRD-K63575023,COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2OC[C@H]1C)NC(=O)c1ccc(cc1)F)OC,0.883563072,1.090437392,0.975189749,1.039394047,37538099
BRD-K39596963,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCC(F)(F)F,1.088893302,1.001793297,1.06076243,0.95523598,37581380
BRD-K14163812,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)Nc1c(noc1C)C,1.167327035,0.954343552,0.974437627,1.001262379,37772388
BRD-K35833177,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1cccs1,1.035839282,1.108095377,1.099857464,1.033256728,37885519
BRD-A49163694,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1c(noc1C)C)O2)[C@H](C)CO,0.975910776,0.994088539,1.047958554,0.931130845,37978032
BRD-K85778569,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)NC(=O)NC1CCCCC1,0.8305099,1.168078753,1.028310716,0.957897937,38054766
BRD-A95714134,OC(=O)C[C@H]1Nc2ccccc2NC1=O,1.000831788,0.926591385,0.996649851,1.013136795,38100956
BRD-K89719697,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CN(C)C)C#CC1(O)CCCC1,0.891072232,1.053129244,0.993530338,0.998823484,38384330
BRD-K79827265,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)C,0.93901455,0.99259466,1.024951892,0.942965526,38440153
BRD-K00430927,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.923006548,0.899859913,0.958666326,1.005456642,38519490
BRD-K01097066,CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c1cccc(c1)OCCO)C(=O)[C@H](CCCCNC(=O)C)NC2=O,0.959076463,1.109742966,1.022978772,1.054860698,38581922
BRD-K74079542,Cc1noc(c1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)N[C@H]1CCN(C1)Cc1ccccc1)C,1.012416141,1.071787001,0.985217576,1.07225185,38700464
BRD-K95243085,Cc1nnnn1CC(=O)Nc1ccc(cc1)F,1.147160821,0.997031999,1.026178593,0.98714991,38738974
BRD-K95193632,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.048553689,0.982249128,0.986857972,1.010826842,38828464
L-PHENYLEPHRINE HYDROCHLORIDE,CNCC(O)c1cccc(O)c1.Cl,0.97954,1.135195573,0.99055845,0.824237568,38913046
BRD-K11488480,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.861683786,0.76225599,0.249290937,0.953541141,39004423
BRD-K89591339,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cn1cnnn1,0.895331695,1.048890991,0.997229734,1.013309961,39047783
BRD-K42655222,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.820817209,1.069036867,0.831064358,0.98191083,39101571
BRD-K67209127,NC(=O)CNC(=O)c1cccc(c1)Cl,0.981822704,0.919260234,1.004504343,1.015777291,39168955
BRD-K30318063,CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(cc2)C)O1,0.98886733,1.071554384,0.98343125,1.067664893,39268755
BRD-K26323649,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,1.176404347,1.039703689,1.055922839,1.061166575,39283569
BRD-K72097872,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1cccc2ccccc12,1.03098306,1.029204858,0.988266622,0.991505601,39301221
BRD-K30148651,C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.160133838,1.010417379,0.969028864,1.011984805,39305327
BRD-K45380130,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H](C)c1ccccc1,0.731483351,0.965552894,0.998400289,1.053185277,39355851
BRD-K64213171,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@@H](C)CO)C2=O,1.187063403,0.996078001,1.045012285,0.979551521,39444593
BRD-K54026235,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)C,1.040337939,0.986281624,0.984952762,1.065211501,39568774
BRD-K48501212,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)OCCCC[C@H](C)O2)[C@@H](C)CO,1.037072619,0.986535085,1.005035098,1.047007402,39578716
BRD-K69640279,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)c1cnccn1,1.039432501,1.040517012,1.026925778,1.065135782,39727668
BRD-K26842203,NCCc1cccc(c1)O,0.974591926,0.974219748,0.984430485,0.973986788,39741043
BRD-K55430551,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.978820771,0.95711589,1.020384544,1.086190618,39772677
BRD-K72206946,OC[C@@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccccc1)CC(=O)NC1CCCCC1,0.923879102,1.0014543,0.993040455,0.96098633,39868916
BRD-K36864553,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)C1CCCCC1,0.978321087,1.00158389,0.983041658,0.980319982,40071660
BRD-K66061516,CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,0.880923745,1.084710589,1.003482814,0.990291377,40086554
BRD-K50396677,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)Nc1c(noc1C)C,1.355447239,1.086788372,1.088190642,1.089369917,40252392
BRD-K96663177,CCC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#C[C@H](C)O,0.902578712,1.007357973,1.025465649,1.02538037,40302632
BRD-K51573654,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,1.048586212,1.008080023,0.997036619,0.980822875,40344008
BRD-K97139649,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@H](C)CO,1.179388807,1.006413602,0.982862959,0.970394639,40384988
HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1.05925,0.988171369,0.975709833,0.682987723,40395234
BRD-K52495108,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1c(noc1C)C,0.860995606,1.005938536,1.013952585,1.051623106,40767145
BRD-K78132648,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCC1,1.051297121,1.053902697,1.029610387,0.978867231,40788116
BRD-K31491153,NC(=NC(=N)Nc1ccccc1)N,0.901794665,1.005443871,0.993108581,1.006047329,40825272
BRD-A00013550,CC(C)NC(=O)N[C@H]1CCCCNC1=O,0.990848684,1.052286069,0.965664863,1.003904874,40844054
BRD-K19011391,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCCC1,0.947167068,1.019208877,0.979571821,1.012889324,40851732
BRD-K75289463,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccc(cc1)OC,1.048210308,0.978317947,1.002040259,1.016609807,40912465
BRD-K33667021,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(c(c1)Cl)Cl)OCCCC[C@H](C)O2)[C@H](C)CO,0.987750612,0.952041492,1.050018747,1.060858798,40977374
BRD-K32765725,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)CC1CCOCC1)C#Cc1ccc(cc1)F,1.232238075,1.011745734,1.003201978,1.014413564,41021604
BRD-K37336973,CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,0.947708338,1.020345068,0.992489884,1.053443506,41033359
BRD-K03370161,Cc1ccc(cc1)S(=O)(=O)N1CCNCC1,1.134621181,0.963030882,0.988764441,0.993318285,41053609
BRD-K28573311,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)CCN1CCOCC1,1.019422151,1.19172996,0.994663199,1.016418692,41140697
BRD-K48733306,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#Cc1cccnc1,1.098723433,1.018463527,1.027311467,1.020827525,41322968
BRD-K39981693,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)NS(=O)(=O)c1ccc(cc1)Cl,1.204887916,0.911236524,1.024200739,0.777839275,41335387
BRD-K80793877,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2,0.789958907,0.85540949,0.991215483,0.848902646,41469112
BRD-K73410390,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccccc1,0.923098961,0.991242516,0.999419343,1.020389617,41584665
BRD-K49617566,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccccc1,1.032074799,1.030886769,1.021241572,1.002719908,41645097
BRD-K20123242,FC(F)(F)c1ccc(cc1)CSc1c[nH]c2ccccc12,0.126458684,0.931541096,0.988742117,1.007776218,41663372
BRD-K85742570,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)N[C@@H](C)c1ccccc1,0.997131478,1.048362058,1.032722204,1.098822981,41773558
BRD-K81475473,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,0.861242599,1.068776368,0.963089808,1.059990447,41854919
BRD-K94480226,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)c1cnccn1)CC(=O)NCc1ccc(cc1)Oc1ccccc1,0.910251187,1.022418623,1.01879331,0.880316581,41969502
BRD-K07379304,CN(C)c1nc(nc(n1)N(C)C)SCCO,1.011435689,0.976001514,0.995385082,0.985857269,42007069
SENNOSIDE A,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,1.0742,0.826345283,1.003784701,0.529775039,42223229
BRD-K55882671,NNC(=O)COc1ccccc1,0.955525631,0.993561892,0.984408824,0.97369006,42242539
BRD-K08474676,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)Nc1ccc2c(c1)OCO2,1.052087398,1.034397269,1.0227509,0.926430232,42252156
BRD-K55947193,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)F,1.184550803,1.047467164,0.99596037,1.091376533,42334507
BRD-K69544322,Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccccc2)O[C@@H]1CO,0.993671914,1.037701207,0.988452906,0.981937689,42563839
BRD-K96659448,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Cc1cn(c2ccccc12)C,1.070470273,0.839544058,0.990677213,0.969792819,42586791
BRD-K29667133,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2,1.073290117,1.024414972,0.998505535,1.00209076,42699310
BRD-K05151076,CCCCCS(=O)(=O)CCCCCCCCCCn1c(c(c2cc(ccc12)O)C)-c1ccc(cc1)O,1.189815679,0.867948305,0.585146232,0.948011481,42921135
BRD-K63565086,CCS(=O)(=O)N1C[C@]2(C1)CN([C@H](CO)c1[nH]c3cc(ccc3c12)OC)S(=O)(=O)c1cccc(c1)OC,1.110026607,1.025900771,1.011882062,0.953589753,43106093
BRD-K13365315,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)CCCCCC(=O)Nc1ccccc1N,0.768644931,0.996198762,0.97868827,0.990960593,43233633
BRD-K93065161,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)NS(=O)(=O)c1cccs1,1.04020702,1.006038324,1.00313799,1.040293196,43290246
ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,0.989485,1.118028199,0.997078963,0.6015749,43372623
BRD-K91571681,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)CCN1CCOCC1,1.039508536,1.034510088,0.997002006,0.951680773,43486262
BRD-K41999717,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc2ccccc2c1,0.94860803,0.955287045,0.943949369,1.020660505,43495199
BRD-K69024771,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1cccnc1,1.033833801,1.085922442,0.984785933,0.962598734,43510209
BRD-K46143838,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#Cc1ccccc1,1.03161161,0.993921831,1.009455733,1.010169179,43723972
LOFEXIDINE  HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl,1.02745,0.973660617,1.010872718,0.848320684,44007989
BRD-K76979852,OC(=O)CCl,0.851173622,1.012558742,0.995826615,1.068727699,44046814
BRD-K37008148,CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c1cccc(c1)OCCO)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O,1.176060253,1.013165954,0.99394333,1.013475631,44143336
BRD-K81308149,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)F)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.048939092,0.956464288,1.017242213,1.004619112,44270830
BRD-K43037484,CC(=O)NN1C=C(C(=O)O)c2ccccc2C1=O,1.074674097,1.108004842,0.999108985,0.962068491,44272754
BRD-K85434733,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(c2)C)O1,0.901497604,1.038507421,1.037130567,1.041620865,44367717
BRD-K82372468,CN(CC#C)C1CCN(CC1)C(=O)C,0.938370161,0.988645975,1.001540933,0.993819849,44381937
BRD-K12179470,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)N1CCC(CC1)Cc1ccccc1,1.240961294,0.999876781,1.011191631,0.832373897,44450884
BRD-K90378519,OCCNc1ccc2nonc2c1[N+](=O)[O-],0.981216357,0.986726382,1.00678985,0.93479221,44568832
BRD-K32974581,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc(cc1)F,0.836922115,0.868178255,0.210405037,1.008388011,44719986
BRD-K11419545,O=C1NC(=O)C2(CCCCC2)N1,0.907174969,1.036630963,0.974598274,0.972916029,44981314
BRD-K22280018,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)F,1.068063933,0.930582141,1.057266339,1.125296866,44987409
BRD-K87696353,COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@@H]1CO,0.879053423,1.036191476,0.969792723,0.974619151,45015801
BRD-K56855712,OC[C@@H](Cc1ccccc1)NC(=O)C[C@H](CC=C)C(=O)N1CCC[C@@H]1COC(=O)[C@@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21,1.07774084,0.987914818,0.986735076,0.960353625,45417580
BRD-K00879830,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)C1CC1,1.03430681,1.016624536,1.046193305,0.962211952,45456918
BRD-K30488376,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccc(cc1)F,0.938681426,0.989220757,0.945985376,0.962419075,45499619
BRD-K55137639,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,1.095423934,1.176448137,1.100577976,0.943938453,45735738
BRD-K63146702,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1,0.777252303,1.036127715,1.036577421,0.997809492,46026727
BRD-K60734771,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F,0.936657807,1.015745143,0.999583123,0.916967461,46203776
BRD-K24545055,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NS(=O)(=O)C,0.907465359,1.008035482,0.994898118,1.012524757,46234268
BRD-K65702760,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.852576201,0.969296981,1.005975468,1.05613837,46291343
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
BRD-K39520573,Oc1c(cc(cc1Br)C=C1C(=O)Nc2ccc(cc21)I)Br,0.66868822,0.691727188,0.561928647,0.900888632,46659935
BRD-K50641358,C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.068019385,1.127802463,1.040350878,1.000109492,46780690
BRD-K54864501,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,0.996148915,1.02287951,1.01010547,0.949747681,46791825
BRD-K19774576,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,1.059138868,1.100480723,1.002289774,0.995066166,46847750
BRD-K31210672,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,0.917864335,1.043237786,0.983217179,1.013800874,46866062
BRD-K22329942,C[C@H](NC(=O)[C@H]1N[C@@H]2[C@@H](CN3C(=O)C(=CC=C23)c2ccc(cc2)C(=O)N(C)C)[C@@H]1CO)c1ccccc1,1.043976154,1.015376903,1.046033242,0.916383165,47024341
BRD-K47007274,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)C,0.936311112,1.025976761,1.003569104,1.003409597,47108994
BRD-K31975688,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F,1.000038584,1.011099629,1.020062354,0.952776947,47209432
BRD-K54305108,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)F,0.743804725,1.037489254,1.038838505,1.032557147,47474095
BRD-K88721385,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F,0.895794812,0.990412292,0.599549094,0.943497844,47478256
BRD-K63252672,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1cncnc1)-c1ccc(cc1)C,1.218290603,0.933886534,1.066741977,0.85160783,47483664
BRD-A93777816,CC1(C)[C@H]2CC[C@@]1(C)c1nn(c(c12)C(F)(F)F)-c1ccccc1,1.187661074,1.003190517,1.022055797,1.04235882,47740100
BRD-K41111614,CC(C)CC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@@H](C)CO,1.479816552,0.978982528,1.0011389,1.004815129,47755814
"SALINOMYCIN, SODIUM",CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+],0.184525,0.68078647,1.026479382,0.3368016,47764434
BRD-K04513994,CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1,1.02040897,0.964307805,1.062636881,0.938851478,47866182
BRD-K29269695,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)C1CCOCC1,1.030749494,1.017103921,0.988565326,1.012880007,47867798
BRD-K11477112,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C)NC(=O)Nc1ccccc1,0.947944173,1.040515427,1.002619112,0.89791959,47945653
BRD-K10319505,ONC(=O)/C=C/c1cccc(c1)-c1cn(nn1)CC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N2CC3=CC(=O)[C@H](C4CC4)[C@H]3[C@H]12,0.820104722,0.936402393,0.991146188,1.057388779,48033088
BRD-K08666983,CN1[C@H]2CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]2COc2ccc(cc2C1=O)NC(=O)Nc1cccc(c1)C,1.077202946,1.024999969,0.98627343,0.975507413,48137648
BRD-K18142082,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,0.781308512,0.95708288,1.009232811,0.999087907,48214354
BRD-K67857401,CN1C(=O)N(C)c2nc(n(c2C1=O)C)S(=O)(=O)C,1.005453386,0.852419101,0.983835373,0.960097237,48278659
BRD-K28322189,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)OCO2,0.837490797,1.021920754,0.982331775,0.970184688,48328201
BRD-K65344660,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Cn1cnnn1,1.089862708,1.024460766,1.059995833,1.018388591,48404601
BRD-K65478128,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CCO)C(=O)N(Cc1ccc(cc1)N1CCCCC1=O)c1ccccc12,1.226830034,0.954360006,1.003451509,1.010371987,48737330
BRD-K80652607,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1,1.087394388,0.933572384,0.951107011,0.930231324,48804866
BRD-K15049086,COc1ccc(cc1)COC[C@]12NC(=O)N[C@@H]([C@H]2COC(=O)NCCCCCC(=O)NO)c2ccccc2O1,1.013801063,1.058907762,1.02767873,0.942217943,49068346
BRD-K59058903,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)O2)[C@H](C)CO,0.334297233,0.8387946,0.98815663,1.007436449,49074887
BRD-K94348552,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.037921093,1.09231677,0.988832379,1.043539817,49185818
BRD-A20702612,C[C@H]1N(C(=O)COC21CCN(CC2)S(=O)(=O)C)c1cnn(c1)C,1.13056676,1.009029439,1.085306601,0.909142609,49214149
BRD-K67713041,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)c1cnccn1)-c1cccc(c1)C#N,1.085805392,1.003597616,1.010827695,1.067759816,49374188
BRD-K26399553,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.988527629,0.923585041,0.979160582,1.11834142,49609660
BRD-K49629689,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)C1CC1,0.922460264,1.080351157,1.007200338,0.979357191,49619012
BRD-K06145650,CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccccc1,1.042596273,0.968985261,1.00624398,1.021916889,49666642
BRD-K04304214,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1cccc2ccccc12,0.915556099,0.979113531,0.998178437,1.07591722,49911958
BRD-K47590347,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)c1cccs1,1.028159416,1.116116414,1.004591458,0.961719249,50002697
BRD-K61636792,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)Cn1cnnn1,0.98398316,1.007640884,0.968338418,0.96187923,50133272
BRD-K25150657,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)NC(=O)Nc1ccc(cc1)F,1.027454758,1.095783413,0.982938252,1.002477034,50145621
BRD-K79797821,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)NC(=O)Nc1ccc2c(c1)OCO2,0.983760772,0.862832058,0.481478463,0.781387499,50214492
BRD-K82262150,Cn1cc(cn1)C(=O)N1C[C@@H]2COC[C@@]2(CNS(=O)(=O)C)C1,0.984766646,1.055767766,0.980881274,1.031544428,50265635
BRD-K44671510,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,1.031383934,1.164082047,1.039024943,0.908236057,50273135
BRD-A19545802,CCOC(=O)C1=C(C)N[C@@]2(O)C[C@@H]1[C@H]1CO[C@@H]2O1,1.061289133,0.971614162,0.985986308,1.045037033,50359136
BRD-K14491416,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)c1ccccc1,0.949107235,0.887280915,0.994489457,0.975917476,50374800
BRD-K60524034,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccccc1,1.012220218,0.951524936,0.986960792,0.956309758,50468999
BRD-K85015475,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.023569519,1.006709096,1.007827737,1.088187694,50485959
BRD-K46524815,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccccc1,1.021466926,0.965030173,0.987828574,1.038916776,50551034
EXALAMIDE,CCCCCCOc1ccccc1C(N)=O,1.31325,0.900682713,1.005309581,0.854741576,50555706
BRD-K82161520,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)c1ccccc1,1.005674674,1.141134037,1.03931844,0.969699619,50632129
BRD-K48596227,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,0.978922762,0.998706603,0.994583959,0.983822112,50686708
BRD-K48332509,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,0.806974123,1.021678676,0.524067062,1.036628365,50703023
BRD-K44029853,COCC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO,1.015346114,0.995374673,0.99058088,1.063149431,51025652
BRD-K39287549,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc1cccnc1,1.182448448,0.921952435,0.985946675,0.974097066,51137038
BRD-A75991876,COC[C@H]1CN(Cc2nnn(c21)CC1CC1)C(=O)CS(=O)(=O)C,0.94542082,0.985544675,1.006016789,0.902548651,51351505
BRD-K08843347,COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(ccc2OC[C@@H]1C)NC(=O)c1ccc(cc1)OC)OC,1.124448508,0.934414656,0.993566778,0.992530126,51381867
BRD-K35347109,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1,1.033019518,1.01384773,1.038015165,0.990526848,51394677
BRD-K23194889,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)c1cnccn1)C(=O)c1cnccn1,1.050863466,1.027266757,0.9873241,0.996964355,51396772
BRD-K85883556,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)N1CCOCC1,1.056671406,1.047615041,0.987675769,1.028485238,51483917
BRD-K13221766,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CCO)C(=O)N(Cc1ccccc1)c1ccc(cc12)N1C(=O)c2ccccc2Oc2ccccc21,1.377967809,0.954312069,1.028620481,0.921197846,51611857
BRD-K55129543,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(cc2)C)O1,0.984071219,1.013829068,1.049464067,0.837077819,51802947
BRD-K91413259,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)C1CCCCC1,1.009498157,1.082680634,0.997784228,1.037529295,51812749
BRD-K36659226,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.971016999,1.060688527,0.995031165,1.009207155,51961436
DEMECLOCYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl,0.2126,1.116384586,0.990079121,0.957990444,52418878
BRD-A73987020,CC(=O)O[C@]1(CN2CCC1CC2)C#N,0.667426457,0.077030072,0.92880667,0.114496334,52476590
BRD-A67687344,Cc1nc(cn1C)S(=O)(=O)N[C@H]1CCS(=O)(=O)C1,0.917694318,0.893330398,0.987960027,0.994920413,52732646
BRD-K00048792,CCCNC(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.014759362,0.972729494,1.007430764,1.0484438,52779778
CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,0.48657,1.178014092,0.993765603,0.894804431,52802900
BRD-K01992300,O=C1NC(=O)C(=CN1C1CCCCC1)C#N,0.97482208,1.013881738,0.994629151,1.010582249,52998280
BRD-K47848960,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1F)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.703123397,0.949507479,0.691989776,0.918397806,53384052
BRD-K77327427,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)F,1.148775276,0.995729549,1.035244125,0.959952581,53410191
BRD-K08832015,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@@H](C)CO,1.171587374,0.915405177,1.003060689,1.040033588,53491015
BRD-K83527041,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F,0.86062688,0.987462238,0.990388025,1.104764857,53546768
BRD-K04632148,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1c(noc1C)C,1.075705458,1.050165126,1.09521869,0.909547588,53679878
BRD-K80530521,CC(C)[Si]1(O[C@@H](c2ccccc2)c2cc(nc(c21)CCc1ccccc1)-c1ccc(o1)-c1ccc(c(c1)Cl)Cl)C(C)C,0.838810151,1.02508961,1.012687609,1.089143789,53792152
BRD-K93919631,CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(cc2)Oc2ccccc2)O1,0.943899457,1.015188801,1.018464464,1.008055943,54047694
BRD-K58386446,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C,1.147283407,0.725632943,1.015611057,0.974451123,54102563
BRD-K75701729,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1ccccc1,0.989624821,1.114888406,1.016658427,1.091801811,54292098
BRD-K30538354,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)CC1CC1)O2)[C@@H](C)CO,0.989021024,0.993129977,1.05052241,0.901612255,54311069
BRD-K49229396,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,0.985649898,1.061585623,0.981447444,0.976632419,54662872
BRD-K27064849,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1cccc2ccccc12,1.145107654,0.979697313,1.004978435,0.967672215,54834355
BRD-A08715367,CCNC(=O)CC[C@@H](N)C(=O)O,1.118511335,1.013247811,0.996241829,0.981951964,54866432
BRD-K81479396,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)C1CC1,0.896874138,1.041238771,0.986745252,0.936109614,54916276
BRD-K89162199,OC[C@@H]1O[C@@H](CC(=O)O)C=C[C@H]1NC(=O)c1ccncc1,0.979051993,1.004793158,1.03072101,1.020199946,55045170
BRD-K93569336,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#Cc1cccnc1,1.181125652,1.001471582,1.018019002,0.141174481,55050973
BENZETHONIUM CHLORIDE,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],0.182185,0.166748389,0.826704968,0.353821868,55282237
BRD-K71786779,CCO[C@@H]1OC(=C[C@@H]([C@H]1CCCOC(=O)NCCCCCC(=O)NO)c1csc2ccccc12)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2,0.908034123,0.957724828,1.033908299,0.821430341,55404955
BRD-K56366054,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)c1ccccc1,1.570792041,0.980118814,1.015002117,1.123994187,55420917
BRD-K97590827,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc2c(c1)OCO2,1.053689677,1.014385391,0.817242831,0.994140964,55853156
BRD-K43407975,CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2CN3C(=O)C(=CC=C3[C@H]1N2S(=O)(=O)C)C1=CCCCC1,0.947940169,1.014921977,0.989083198,1.007391427,55892057
BRD-K16649165,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)c1ccncc1,0.909869148,1.046886909,0.981072447,0.9623244,56170237
BRD-K17457174,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.128297785,1.046992684,1.007078262,0.984119035,56241985
BRD-K96890164,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1cccc(c1)F)CC(=O)NCc1ccc2c(c1)OCO2,0.92276181,0.997203719,0.984223586,1.044779492,56518118
BRD-K94081358,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.098927025,0.986540576,0.95025362,1.035694935,56597143
BRD-K97638135,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,1.142077229,0.265462823,1.020203223,0.87887753,56653605
BRD-K08835872,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)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.69213819,0.905965847,0.851428217,0.907994104,56667475
BRD-K19865588,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)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.14278617,0.667322261,0.769033611,0.795354557,56669168
BRD-K50277718,COc1ccc(cc1)CCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c1ccc(cc1)CO)Sc1ccc(cc1)C,1.319116002,0.996345695,0.989125231,1.011612544,56750056
BRD-K93065647,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)C1CC1,1.195873709,1.01864794,0.962048605,0.974745058,57054843
BRD-K32983008,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2c(noc2C)C)[C@H](CO)O1,0.967395608,1.072594451,0.987647309,1.03006323,57116540
BRD-K21602323,CN(C)Cc1c(nnn1-c1nonc1N)C(=O)N/N=C/c1ccncc1,0.920735981,0.875904985,0.996451242,0.992676653,57280246
BRD-K99290828,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(cc3C(=O)N2C)NC(=O)c2cccc(c2)F)O1,0.87567032,1.011016749,1.002071149,0.940568416,57352887
CANAGLIFLOZIN,Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,1.0768,0.96742605,0.981762815,0.951222439,57583984
BRD-K21459805,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)NC1CCCCC1,1.812526021,1.033979167,1.017551537,1.011907917,57602169
BRD-K43080998,CCC(=O)N1C[C@]2(C1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)C(=O)CN1CCOCC1,0.865924505,1.00282677,1.015327662,0.995549289,57660718
BRD-K84883260,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1cccc2ccccc12,1.073151687,0.916797044,0.983029958,1.011974567,57706794
BRD-K99081154,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.961364668,1.019575136,1.026662011,0.907962992,57723766
BRD-K44468966,CCOC(=O)c1nonc1N,0.981547719,1.084880925,0.974623891,1.011558291,57803875
BRD-K29751718,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.927000069,1.077706911,0.999264393,0.974650907,57818833
BRD-K70047753,Cc1ccc(c(c1)C(C)(C)C)OCc1ccc(cc1)Cl,0.761475306,1.02893599,0.982865359,0.956832051,57880809
BRD-K60931454,CC(C)Oc1cccc(c1)CC(=O)N1CCC[C@@](CC[N+]23CCC(CC2)(CC3)c2ccccc2)(C1)c1ccc(c(c1)Cl)Cl,0.104439157,1.057617657,1.008481173,1.026158017,57902224
BRD-K72898363,CCCC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2)[C@H](C)CO,1.082713357,1.046632478,0.981989921,1.010512022,58010485
BRD-K43145106,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl,0.988785278,1.013229092,1.033635909,1.013188888,58161005
BRD-K37309658,C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]11C(=O)N(c2ccccc2)c2ccccc21)[Si](C)(C)F,1.389293044,0.977781162,1.006919878,0.991019831,58209736
BRD-K26155924,NNC(=O)Oc1ccccc1,1.036894776,1.041845728,1.022584921,0.993085036,58436226
BRD-K31808824,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Cn1cnnn1,0.995930198,1.026071343,0.975732308,1.009403433,58499402
BRD-K30438246,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)Cc2ccncc2)[C@@H](CO)O1,0.979661981,1.023899144,0.990366704,0.94416669,58564397
BRD-K25598638,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)Nc1ccc(cc1)F,0.939005216,1.109067117,0.991321436,1.021697691,58661410
BRD-K93710771,CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C,0.952685279,1.049110961,0.977007698,0.987665695,58720820
BRD-K67350500,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)Cc1cn(c2ccccc12)C,1.067802611,0.987718824,1.026003664,0.918511853,58834879
BRD-K18355074,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)Nc1cccc2ccccc12,1.215529826,0.928149277,0.987020978,0.952034435,58883137
BRD-K27568425,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)Nc1ccccc1,1.082514833,0.957353726,1.002640124,0.980194559,59011949
BRD-K35181705,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1cccs1,0.983989366,0.99723013,1.022690022,0.926821037,59071910
BRD-K31595474,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc(cc1)F,0.688257534,0.999170118,1.020900832,1.03074631,59196295
BRD-K32043305,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc1ccccn1,0.933500563,1.053349035,1.030717323,1.103635577,59257008
BRD-K32127727,NC[C@@](O)(c1ccc(cc1)Cl)c1ccc(cc1)-c1cn[nH]c1,0.980897834,0.703120247,0.940730623,0.277658312,59639501
BRD-K80114461,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)NS(=O)(=O)c1c(noc1C)C,1.104321599,1.024204274,1.013882977,0.998185901,59687693
BRD-K39771109,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)C,1.139975584,0.958887772,1.057503949,0.995259939,59757287
BRD-K04865038,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C)NS(=O)(=O)c1cn(cn1)C,0.96409219,0.977992374,1.00728501,1.033959479,59760343
BRD-K98816931,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)c1ccc(cc1)F,1.12698576,1.01512823,0.991095114,1.027359756,59843660
BRD-K59393708,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cc1ccccc1,1.389163909,0.656266532,1.009442573,0.994942417,60079138
BRD-K19683393,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccccc1,0.971244363,1.08288721,0.987003142,1.027846001,60095103
BRD-K93210686,CCCNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1ccc(cc1)F)[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C,1.109916477,1.040840209,1.002258408,0.986098167,60107711
BRD-K25775236,Nc1nnc([nH]1)SCC(=O)N1CCOCC1,0.946710504,0.949133862,0.981541028,1.058748527,60108261
BRD-A22075226,NCCn1nc(c2nccnc12)[C@H]1CCN(C1)C(=O)c1csc2c1CCCC2,0.884944802,0.901018452,1.012428519,0.96371881,60121650
BRD-K56361460,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)C#Cc1ccccc1F,1.243120411,0.933766698,0.984462974,1.055859463,60177206
BRD-K46479512,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)Nc1c(noc1C)C,1.079371421,1.026189468,1.002957588,1.030109595,60543608
BRD-K34077535,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1c(noc1C)C,0.914868358,1.007011905,0.98012402,1.080774145,60548226
BRD-K82971316,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1ccccc1,1.011674871,0.994193327,1.017153391,0.899343052,60667441
BRD-K55743249,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2,1.042314611,1.046946238,1.022751034,0.954587288,60778988
BRD-K95799249,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)Nc1ccc(cc1)C(F)(F)F,0.601983424,0.070570092,0.078538208,0.115087288,60912630
BRD-K53831637,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)Nc1ccc(cc1)F,1.01424104,0.843385411,1.011120237,1.021429835,60996455
BRD-K30197592,COc1ccc2[nH]cc(c2c1)CCN,0.904745711,1.033070405,0.976657353,1.027233795,61495506
BRD-A87657546,NC(=O)N1C[C@H](Cn2ccnc2C1)Cn1cncn1,0.992934822,1.062843797,1.017161771,0.973146296,61509006
BRD-K86562490,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1F,1.379509886,0.904846379,0.949177546,0.955009277,61684122
BRD-K69293991,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Cn1cnnn1,1.09453758,0.983036574,0.976730296,0.988330313,61708879
BRD-K61458197,CC1=CC[C@@H](CC1)C(C)(C)O,0.856858314,0.990531489,0.981334918,1.007553849,62067793
BRD-K33043969,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)C1CCCCC1,1.228201469,0.931659497,0.987338879,1.010710478,62302942
BRD-K43652907,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.159645894,1.011427365,1.023217281,0.986913968,62325077
BRD-K85054891,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2)-c1cccnc1,0.896070011,0.958016673,0.983569134,1.015859349,62426503
BRD-K98297273,CNC(=O)Nc1ccc(cc1)S(=O)(=O)N,0.943456563,1.013774779,1.009017166,1.086225403,62477317
BRD-A90772283,Clc1ccc(cc1Cl)CN1CCC(CC1)C(=O)N[C@@H](c1ccc(cc1)-c1ccccc1)c1cnccn1,1.067499194,0.964976929,1.044395866,0.89190101,62496115
BRD-K80984115,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1cccc2ccccc12,1.071050663,1.063909363,0.986609586,1.041631928,62750672
BRD-K27002801,CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.425709363,0.950476014,1.016960946,0.972415137,62851000
BRD-K37696986,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)Cc1ccccc1,0.87128265,1.001121591,0.992661506,1.024755815,62910378
BRD-K09046576,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)N[C@H]1CCN(C1)Cc1ccccc1,0.911592891,1.002479317,0.990761761,1.039814572,62918614
BRD-K57711799,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)c1cn(cn1)C,1.108594451,0.95725315,0.996648873,0.960979632,62969567
BRD-K78505250,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,1.034617336,0.976778137,0.992521138,0.987564038,62994587
BRD-K16428476,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(c1)C#N,0.851538056,1.033776523,0.999759253,1.009675831,63039117
BRD-K93007301,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)Nc1ccc(cc1)C(F)(F)F,0.903889757,1.023596079,1.009837892,0.998303911,63372418
BRD-K28309349,CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,1.027093969,0.999855155,1.046224875,0.929901132,63984199
BRD-K67399889,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)c1ccncc1,1.034303597,1.091941259,1.119455969,0.959253764,64039817
BRD-K13856431,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.018142876,0.997021226,1.005339146,0.964464916,64217447
ANIRACETAM,COc1ccc(C(=O)N2CCCC2=O)cc1,1.1199,1.002887935,1.011320549,1.095206833,64284963
BRD-K67446966,CC(C)CC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)O2)[C@H](C)CO,1.068431581,1.027999929,0.983846603,0.989383176,64421620
BRD-K92144998,COc1cccc(c1)NC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)C#Cc1cccnc1,0.955573314,1.044462439,1.031046329,0.960733848,64610552
BRD-K00852784,COc1ccc(cc1OC)S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.049130295,1.013164709,1.00080669,0.998621541,64730755
BRD-K13444943,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C#Cc1ccc(cc1)C(F)(F)F,0.957599251,1.017126894,1.034508662,1.11822763,64788872
FENBENDAZOLE,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,1.28975,0.526796063,1.012651955,0.275486405,64797667
BRD-K86931335,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,0.902785691,1.017278045,0.995997715,1.047174513,64801459
BRD-K14376070,COc1ccc(c(c1)OC)[C@H]1C/C=C\C[C@@H](NC(=O)[C@H](CC(=O)N1)c1ccccc1)c1cccc(c1)Cl,0.943256142,0.965338643,0.979823458,0.895494346,64911827
BRD-K20488716,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)C,1.006990725,0.956691871,0.966936674,0.988216031,65323981
BRD-K88033811,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.056708964,1.004669286,1.003102943,1.085567343,65363263
BRD-K65605557,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1cccc2ccccc12,1.232282637,1.0217884,0.956932074,1.003649159,65374549
BRD-K94304028,CC(C)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)c1cn(cn1)C,1.090246746,1.109476787,1.025634297,0.940667371,65414604
BRD-K00228584,CC(C)(C)CC(C)(C)c1cc(c(c(c1)-n1nc2ccccc2n1)O)Cc1cc(cc(c1O)-n1nc2ccccc2n1)C(C)(C)CC(C)(C)C,1.011826245,1.005071048,1.00137077,0.983306575,65422950
BRD-K45236845,OCCN1NC=C2C(=O)NC(=S)N=C12,0.897416164,0.975227577,1.028106347,1.062234301,65552496
BRD-K24625260,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,1.360756582,0.986472044,1.007686862,1.005616113,65712962
BRD-K16368909,OCc1ccc(cc1)[C@H]1[C@H](C(=O)NC2CC2)c2ccccc2C(=O)N1Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.40383739,0.956862435,1.003988014,1.075121887,65780785
BRD-K57072885,COc1ccc(cc1)CN(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)c1cnccn1,1.071609602,0.963035384,0.990086893,1.008046853,65819614
BRD-K14054014,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2)[C@H](C)CO,0.836415496,1.038921454,0.984632282,1.083195849,65863717
BRD-K66504560,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)NC(=O)c1ccccc1,1.103426287,0.988583287,1.010235951,1.095815344,65912770
BRD-K48849176,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1cccnc1,1.004253396,0.978974506,0.988669689,0.993159262,65997132
BRD-A26698666,CC(C)CC[C@@H](O)[C@H]1C[C@@H](CO)OC1=O,1.088282981,0.9969731,1.00382669,1.002278887,66023597
BRD-A62558788,C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/1\N=C(/C=C/3\N=C(/C(=C\4/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N4[Co+]C#N)C)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O[C@H]1CO)n1cnc2cc(c(cc12)C)C,0.897092499,0.997992319,0.984067716,0.954287006,66099173
BRD-K63036421,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1cncnc1)-c1ccccc1F,0.899391359,1.060032297,1.035742903,0.985061042,66117962
BRD-K67756909,COc1cccc(c1)NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO,0.841335046,0.986407115,1.007971493,0.93606489,66381087
BRD-K93453728,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)c1ccccc1,1.126029926,1.022998956,0.977675759,1.006121903,66660268
BRD-K73113470,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCCCC1)Br,1.084752694,1.016026764,0.990166648,1.061670217,66714832
BRD-K31721655,CNC[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cn(cn1)C,1.000553969,0.999814245,0.968492555,1.039094342,66807059
BRD-K80849595,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)C,1.051590697,1.018429998,0.990657012,1.056539665,67011138
BRD-K76976502,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)c1cccnc1)CC(=O)NCC1CC1,0.876671037,1.023215549,1.010326963,0.867510991,67062642
BRD-K64783342,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1cn(c2ccccc12)C,1.10397275,1.076869089,1.00927001,1.012544597,67193494
BRD-K36062294,CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O,0.901597753,1.01515323,1.002783268,1.037086853,67224159
BRD-K88033714,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)C#Cc1ccncc1,1.171339362,0.733259762,0.94949342,1.021799135,67492786
DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.91424,0.998026078,0.994650367,0.691228559,67614997
BRD-K99695686,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(cc1)OC)[C@@H](C)CN([C@@H](C)CO)C2=O,1.07329771,1.032769416,0.984848318,1.06480143,67683753
BRD-K48068841,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccc(cc1)C,0.911868966,0.346133357,0.94700631,0.98587369,67752978
BRD-K23632899,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1c(noc1C)C)O2)[C@H](C)CO,0.99381601,0.998918768,1.025558821,1.052113869,67826901
BRD-K19281431,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1ccccc1,0.976351495,1.007561787,1.009620189,1.08066824,67859053
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BRD-K74429632,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]1CO2,0.89768082,1.016141598,1.025995551,0.894623272,67918577
BRD-K22324798,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)N[C@@H](C)c1ccccc1,1.169656076,0.982546326,0.97787434,1.049381974,67931003
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BRD-K18564492,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)F,0.822894054,0.995549771,0.995786666,0.996841767,68003300
BRD-K26593545,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Cc1cn(c2ccccc12)C,1.064836288,0.984198499,1.009431889,0.89750532,68181551
BRD-K23440266,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl,1.044521373,0.933996063,0.968117318,1.004096638,68207705
BRD-K60323764,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)C,1.136686288,0.999413857,0.992802574,0.991738471,68395985
BRD-K43618331,COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(ccc2OC[C@@H]1C)NC(=O)Nc1ccccc1)OC,1.013843207,1.023675041,1.040133465,0.933281923,68433851
BRD-K55237592,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,1.11679076,1.007165012,1.00334566,0.968829744,68560454
BRD-K99527382,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Nc1cccc2ccccc12,1.022845255,0.911405556,0.996772596,1.011002317,68669174
BRD-K08973992,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0.772578746,1.012011494,1.02385877,1.094248404,68739483
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BRD-K65506286,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)CCCN(C)C,0.878367861,1.01353798,1.015032866,0.940618317,69757793
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BRD-K36740579,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)C1CC1,0.876615008,1.023529031,0.992926031,1.037383469,70559009
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BRD-K73873069,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)Cc1ccccc1,1.095883434,0.972777155,1.040728738,1.068289598,70688744
BRD-K13970632,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)c1ccncc1,1.068448369,0.989644037,1.013632883,0.97363577,70799582
BRD-K30849882,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)C1CCCCCC1,1.301873152,1.025471892,0.975292117,1.09610511,71061330
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BRD-K55555879,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CCCCC1)NS(=O)(=O)C,1.038703279,1.00174058,0.999373041,1.00447273,71224386
BRD-K25065381,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)F,0.988508588,1.002296658,1.022544106,1.074153923,71504040
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BRD-A15234886,C[C@@H](SC(=S)N1CCOCC1)C(=O)O,0.999566098,1.080984687,0.995255096,0.98069711,71603871
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BRD-K57972576,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)CC1CCOCC1)C#CCc1ccccc1,1.055158284,0.960505892,0.986153583,0.997619713,71680823
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BRD-K24928746,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1ccc(cc1)-c1nccs1,1.083651566,0.968296394,1.006242374,0.953996241,71975066
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BRD-K11714744,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@@H](C)CO,1.346115077,1.007916037,1.001086597,1.022825135,72643400
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BRD-K56427118,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.142494215,1.021462769,1.033080031,0.902239806,73813320
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BRD-K65036949,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.868922021,0.20499544,0.07005166,0.813760137,74244843
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BRD-K94690098,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](C)c1ccccc1,1.112029709,1.002979017,0.899865812,0.997209302,74465346
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BRD-K40878130,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)c1ccccc1,1.013749614,0.988728195,1.008748641,1.05671003,74882460
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BRD-K99106949,NC1=CC=CC(=O)N1,1.174189491,0.967077176,0.993837567,1.014801018,75535641
BRD-K48388905,C[C@@H]1O[C@@H](OC2=C(Oc3cc(cc(c3C2=O)O)O)c2cc(c(c(c2)O)O)O)[C@H](O)[C@H](O)[C@H]1O,0.93721474,1.023056452,0.991391393,0.99601525,75766122
BRD-K76762991,OC[C@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1F)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.334386681,1.027977192,1.049117005,0.913463265,75827862
BRD-K98286370,CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(c3ccccc23)C)C(=O)N(C[C@@H]1C)[C@H](C)CO)c1ccccc1,1.034053511,0.95471906,0.992144653,1.064035801,75905987
BRD-K24244371,COC[C@@H]1CNN1C(=O)c1cc(oc1C)C,0.82207714,1.021911918,0.974043056,1.051679156,75915826
BRD-K34482280,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(c1)F)-c1cccc(c1)C(=O)N(C)C,0.883716205,1.029957663,0.990346408,1.026078667,75981109
BRD-K49137602,OC[C@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1,1.06380965,0.965801257,0.997352602,1.035149732,75988477
BRD-K55750410,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)CCC(F)(F)F,0.113139794,0.952712664,0.976697845,1.029753763,76077911
BRD-K42243670,CCN1C(=O)NC(=CC1=O)N1CCC(C)CC1,1.028540186,0.964433336,0.977043983,1.005928394,76112428
BRD-K96770605,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc2c(c1)OCO2,0.814401679,0.71129865,0.947773935,0.897865684,76348009
BRD-K27283990,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cc1cn(c2ccccc12)C,1.027830901,1.028739896,0.971157366,0.975544493,76496438
BRD-K47613590,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1cccc2ccccc12,0.860513036,0.910003982,1.004939376,1.013939749,76639088
BRD-K92404643,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)Nc1ccccc1,1.025264198,0.301077654,0.896528657,0.824492842,76648482
BRD-K47937454,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.109845483,1.051726474,1.000082456,0.950008729,76727691
BRD-K29991181,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1)NC(=O)C1CC1,0.885857189,0.95631081,0.977018557,1.0502467,76827815
BRD-K00003152,CCN(Cc1cc(ccc1-c1cc(ccc1OC)CC(=O)O)C(F)(F)F)C(=O)NCc1ccccc1,0.510249356,1.102732539,1.051417063,1.03614697,77074999
BRD-K82354023,CNc1cccc(c1)CN,0.858004424,0.998157075,1.027016045,1.041695967,77095368
BRD-K21504534,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)F,0.94326351,1.028522896,0.974075992,0.937421999,77288512
BRD-K19571649,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc(cc1)F,1.171382192,0.967950869,1.01126496,1.04279807,77358652
BRD-K70921783,CN1CCN(CC1)C(=O)[C@H]1[C@H](CO)[C@H]2CN3C(=O)C(=CC=C3[C@@H]1N2C(=O)C)c1ccccc1,1.100013046,0.95452778,1.007186479,1.045349861,77441677
BRD-K73636702,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.983238466,0.901708066,0.998948635,0.97205984,77450389
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
BRD-K71470560,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,1.089081301,1.04509593,0.987449529,1.035128185,77513757
BRD-K27322529,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#Cc1ccc(cc1)F,1.342488232,0.957714444,1.000965647,0.988658919,77584950
BRD-K43059337,CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]1CC(=C[C@H](Oc2c(cc(cc2OC)CO)I)[C@H]1O)C(=O)NCCO,1.091397895,1.00974937,0.999832981,0.986806652,77668625
BRD-K91459693,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1)/C=C/c1ccccc1,1.03613262,0.999588099,0.980082197,1.019461655,77693245
AMITRAZ,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,1.2139,1.044729835,0.987231189,0.737134374,77861437
BRD-K64452529,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,1.483907814,1.01355338,1.021369869,0.985420409,78248520
BRD-K65024893,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)c1ccc(cc1)C,1.075890668,0.95705731,0.97840976,0.975467134,78296987
BRD-K13925976,Cc1cc(n2ncnc2n1)N,0.953543374,0.985904947,1.006071785,1.07469257,78401796
BRD-K32044116,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc2c(c1)OCO2,1.078144511,0.998874036,1.005354013,0.978909418,78464763
BRD-K69478662,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCN(C)C,0.97210367,1.06320604,1.023083427,0.940126174,78479881
BRD-A77845219,COC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1C[C@@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(cc1)NC(=O)CCCCCCC(=O)OC,1.162403172,0.977527222,1.083539773,1.025911029,78535167
BRD-K27543325,COc1cccc(c1)NC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)C#Cc1ccncc1,0.889508144,0.888289107,0.987688766,1.008671462,78597358
BRD-A63772607,COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)C(=C)CO)[C@@H]1OC(=O)C,0.890978614,0.870764517,0.862655288,1.101353639,78681746
BRD-K19131810,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCN1CCOCC1,1.352028852,1.044211186,1.036123227,1.060787265,78701560
BRD-K70270635,CN1C(=O)C=C(CNc2ccccc2)N(C)C1=O,0.968803445,0.972427509,0.991489687,0.954309585,78790369
BRD-K07594626,COc1cccc(c1)NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)C2CCOCC2)O1,0.920657426,0.986536873,0.961077942,0.954087109,78801174
BRD-K68464574,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CCCCC1,0.985388519,0.994594897,0.990257602,0.952619718,79033694
BRD-K09337423,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)C,1.287791185,1.053464419,1.024836357,0.972422375,79043777
BRD-A08113815,OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=C[C@@]32O[C@@H]2C=CCOC(=O)[C@@H]2[C@H]3C1=O,1.143032474,0.968928832,0.994618235,0.991457838,79121650
BRD-K18269444,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(cc1)Cl)O2)[C@H](C)CO[Si](C)(C)C(C)(C)C,1.175642064,0.958699417,0.993737705,1.032632286,79395790
BRD-K60802296,COc1ccc(cc1)S(=O)(=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)c1ccc(cc1)Cl,1.084935908,0.80867162,0.992716483,1.029970846,79407344
BRD-K16541551,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,0.906431293,1.004866376,1.01555328,1.016214651,79447201
BRD-K52312151,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.061833454,1.007304646,1.043232798,0.95287916,79587591
BRD-K31898235,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Cn1cnnn1,1.165269019,1.034306095,1.022538276,1.03290825,79636025
BRD-K07758594,NS(=O)(=O)Cc1ccccc1F,0.876808071,0.999871456,1.019377558,0.884324669,79838563
TEICOPLANIN [A(2-1) shown],CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,0.18494,0.976862662,0.99755913,1.087698327,79862965
BRD-K14534316,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)c1cnccn1)-c1cccc(c1)C#N,0.865561622,1.033906925,1.02278646,1.093981293,80040519
BRD-K82729381,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc(cc1)O,1.022004502,1.006296814,0.944910809,0.996095514,80047557
BRD-K51062385,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Cn1cnnn1,0.985981057,1.056467633,0.967036888,1.024185612,80050023
BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c1ccccc1N=[N+]=[N-])c1ccc(cc1)OCCCO,1.566750134,0.871541949,0.998263088,0.899750502,80158803
BRD-K97327301,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)CCCCCC(=O)Nc1ccccc1N,1.036440377,1.085814752,1.026397517,1.04468301,80204737
BRD-K22757615,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccc(c1)F)-c1cncnc1,0.993855001,0.988380654,0.98885197,1.052963333,80254265
BRD-K18566603,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.960804547,0.909621974,0.994995319,0.95213144,80327242
BRD-K17807466,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccncc1,0.864492408,0.983889721,0.985225983,0.939817676,80406792
BRD-K51577653,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)Nc1ccc(cc1)C(F)(F)F,0.903810524,0.898010126,0.974996588,1.014861051,80513746
BRD-K00556640,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCCc1ccncc1,0.09062519,0.955841088,1.011992685,0.989538594,80516079
MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,1.08935,1.03991003,0.986029434,1.468869329,80752299
BRD-K82273381,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.98991719,0.934115288,1.001338548,1.027803473,80820521
BRD-K22316029,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1,1.059886466,1.048608357,0.990363966,1.040944027,80951684
BRD-K77264557,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)Nc1cccc2ccccc12,0.877723279,1.029749517,1.031015569,1.040543289,81206365
BRD-K04524632,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccccc1,1.175990214,0.954499425,0.991671484,0.945557224,81239760
SULFAGUANIDINE,N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.98709,0.990806313,1.001078315,0.953455471,81286572
BRD-K15378087,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#CC1CCCC1,0.836171861,1.000589136,1.01321276,0.98939425,81457306
BRD-K25741067,O[C@H]1CN[C@H]2CC[C@H](CC(=O)NCCN3CCCC3)O[C@@H]2COC1,0.998338494,0.964152198,0.974769991,1.035919681,81684748
BRD-K79716110,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)CCC(F)(F)F,0.992147133,1.098735113,1.004303824,1.132713652,81694773
BRD-K32827724,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)C,0.991409252,1.012426433,1.008399711,0.999923259,81758691
BRD-K44280941,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1ccccc1,1.134365297,0.975310959,0.99677595,0.986182284,81815139
BRD-K67545584,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(Cc1ccccc1F)C[C@]13CN(C1)C(=O)C1CCOCC1,1.205255383,0.942436844,1.041351037,1.001195174,81913448
BRD-K44302407,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C,0.954014731,1.021886251,0.992850289,1.076656331,82135376
NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.2154,0.847496178,0.992835124,0.68951167,82197242
BRD-K26810154,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)-c1cccc(c1)C(=O)N(C)C,0.892319152,1.009477767,1.000606293,0.97360701,82373943
BRD-K02787290,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)NC(=O)Nc1ccccc1,0.968157783,0.877414181,0.966831493,1.015383432,82635464
BRD-K05662239,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccccc1,1.043764213,1.079349659,1.031469873,1.04557326,82764379
BRD-K58890816,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@@H](C)CO,1.196612643,1.032946406,0.994122077,1.015257824,82881372
BRD-K61881895,COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]2c2ccc(cc2)O)C(=O)N2CCCCCCC2)c2cc(ccc21)C#Cc1ccc(cc1)OC,0.962860791,0.853044452,1.053485728,0.914273341,83012550
BRD-K38131906,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.145172422,0.9545555,1.039444179,0.999645929,83550784
ATROPINE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,1.07445,0.949310397,1.014845763,0.88661798,83703730
BRD-A01390261,N[C@@H](CC(=O)Nc1ccc(cc1)Cl)C(=O)O,0.97761765,0.96966276,1.013765634,1.043310095,83897482
BRD-A45237318,CN1CC(=O)N(C[C@@]21CCNC2)c1cccnc1,0.998390312,1.011439406,1.021907688,0.906555645,84096558
BRD-K40633835,C[C@H]1CNCCO1,0.880884671,0.98253221,0.978290153,1.023918876,84317301
BRD-K88868020,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)O2)[C@@H](C)CO,0.967309407,0.965290681,0.987690495,0.940206608,84414831
BRD-K63415793,OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NS(=O)(=O)c1ccccc1,0.929204686,1.018477092,0.991298382,0.99707239,84420781
BRD-K15238114,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1cnccn1,0.945216956,1.018789459,1.002320712,1.045638918,84479799
BRD-K91701366,CCS(=O)(=O)N1C[C@]2(CN(Cc3cc(ccc3F)F)[C@@H](CO)c3c2c2ccc(cc2n3C)OC)C1,1.437712229,1.026434092,0.981663365,1.023122616,84544611
BRD-K65367051,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1c(noc1C)C)[C@@H](C)CN([C@H](C)CO)C2=O,1.039751155,0.962998385,1.000711599,1.028390765,84748258
BRD-K96758818,OC[C@H](Cc1ccccc1)NC(=O)C[C@H](CC=C)C(=O)NC[C@@H](OC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F)c1ccccc1,1.250193876,0.981280153,1.017043922,1.031208573,84787275
BRD-K14498367,NC(=O)Nc1ccc(cc1)C(=O)O,1.024039465,1.024943189,1.00164966,1.074691585,84793623
BRD-K42802192,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1)C#CC1CC1,0.775122508,0.993217486,0.987944556,1.024820865,84877209
BRD-K82234479,NCCCS(=O)(=O)O,1.115930395,0.976729589,1.015860536,0.99979544,84892078
BRD-K81438049,Fc1ccc(cc1)N1N=C2NCCCN2C1=O,1.077438495,1.061424106,0.990184663,0.995083688,84904467
BRD-K68226070,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)N1CCOCC1,1.046803339,1.066540179,1.001070279,1.020347455,84915859
BRD-K16546428,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)C1CC1,0.933933496,1.027123695,0.98189518,1.070199481,85074595
BRD-K56758320,Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1cc(nn1)C(=O)NO,0.851619639,0.986103279,1.005050637,1.015895194,85088700
BRD-K23377839,C[C@H]1CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.076688908,0.878163252,1.059814366,0.978675705,85092239
BRD-K29204170,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.074103195,1.003065786,1.001612392,1.085292697,85184571
BRD-K18215726,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)OCCCC[C@@H](C)O2)[C@H](C)CO,0.900959596,0.978165406,1.043491639,1.049238852,85644948
BRD-K94146053,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccnc1)-c1cccc(c1)C#N,1.035656794,1.027048468,1.019663992,1.066047467,85935219
BRD-K43037886,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)c1c(noc1C)C,0.972363062,1.025921534,0.993835995,1.0627003,86071602
BRD-K67369686,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.148399505,1.02790663,1.011198336,1.001429056,86430195
BRD-K23648827,CN(C)CCNC1=C(Cl)C(=O)NN=C1,0.915409173,1.056125509,0.985835208,0.992489477,86440710
BRD-K04392299,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)c1ccc(cc1)Cl,1.206813829,0.750467665,0.995048281,1.007568491,86441321
BRD-K41549175,CN1C=C(C(=O)N2CCN(CC2)CC(=O)N)C2=NN(C(=O)C2=C1)c1ccccc1,0.870599262,1.022151508,1.009939626,1.02112133,86451189
BRD-K44376831,CCO[C@H]1OC(=C[C@H]([C@@H]1CCCO)c1ccc(cc1)C#C)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2,1.105060922,0.983975088,1.007642152,1.02113436,86530896
BRD-K21102666,COc1cccc(c1)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.120345014,1.003106308,1.022109047,0.895581527,86594198
BRD-K37243115,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.022340721,0.930532457,0.945629067,1.030933252,86637178
TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,1.21225,0.888677053,1.000114688,1.008310776,86731351
TAMOXIFEN CITRATE,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.199795,0.999809489,1.015806377,0.563757325,86898894
BRD-K38689401,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)c1cccs1,1.069657056,1.029509981,1.020395982,0.936685145,87003185
BRD-K39654705,CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N(C[C@H]1C)[C@H](C)CO,0.98752593,1.051394059,0.997292407,1.092003363,87036646
BRD-K85625904,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)C1CC1,1.081736921,0.889593821,0.982522089,1.007401523,87094631
BRD-K28252821,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)NC(=O)CCC(F)(F)F,0.951973512,0.982538282,0.977803408,0.936566564,87258030
BRD-K67180492,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,0.988364846,0.987232027,1.022188443,0.999911953,87440741
BRD-K72032043,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)C1CCCCC1)C#CC1CC1,1.293259475,1.035726029,1.008798567,0.967888916,87715608
BRD-K76980154,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C)C#CC(C)(C)O,0.965795462,1.00818031,0.828052815,0.997132445,87721463
BRD-K42564983,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)-c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0.952821104,0.99734718,1.010686701,1.090431158,87727265
ESCULIN MONOHYDRATE,O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.01274,1.102247654,1.010173638,0.835869747,87904899
BRD-K66203034,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CCn1cc(nn1)CCO)C(=O)N(CC=C)c1ccc(cc12)N1CCC1=O,1.012495852,0.999921789,1.009696908,1.066989652,87908615
BRD-K67738390,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)Cn1cnnn1,1.030390308,0.954988591,0.981396688,1.044821717,88084831
BRD-K45597592,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)S(=O)(=O)c1cccc(c1)Cl)CC(=O)NCc1ccc2c(c1)OCO2,1.048857169,1.095962762,1.038362271,1.090645215,88236932
BRD-K79946306,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)CCC(F)(F)F,1.147516412,0.165405176,0.93708968,0.996780583,88253227
BRD-K15383545,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Cn1cnnn1,0.994226904,0.956297511,0.976615004,0.951582524,88271504
BRD-K16564547,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)c1ccc2c(c1)OCO2)CC(=O)NCCN1CCCCC1,0.915281274,1.018634083,1.020553493,1.074267305,88340738
BRD-K00055412,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.995893874,0.98986998,1.001782231,0.958739418,88361695
IOHEXOL,CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,1.1174,1.024984856,0.974599382,0.904941025,88547914
BRD-K53684058,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(c2)C)O1,0.905724997,1.061899211,0.998044367,0.969717258,88650280
BRD-K34397035,CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc1cc(cc(c1C(=O)c1cccc(c1)O)O)O,0.964711007,0.945139461,0.988358793,1.017595104,88702363
BRD-K77857029,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)Nc1ccccc1,1.091528405,0.93015233,1.031045858,0.96868418,89044264
BRD-K06414098,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1cccc2ccccc12,1.523673502,0.82695997,1.022306775,0.911242015,89046645
BRD-K28452774,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1cccc2ccccc12,0.947817076,0.883517052,0.929201533,0.955888493,89110241
BRD-K39237396,CC1=CC(=C(C#N)C(=O)N1)C,0.874429875,1.084429015,0.989392333,0.986814855,89243431
PIPEMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.95146,1.066025806,1.004426206,1.549265262,89463693
BRD-K56805641,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Cc1ccccc1,0.898298639,1.015893765,0.99245678,1.053160912,89486230
BRD-K39001221,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)Nc1cccc2ccccc12,1.053272761,1.043313657,1.000960035,1.002439779,89565072
BRD-K20287756,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.987155512,1.018030935,1.0330184,0.966172045,89614857
BRD-K22712273,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,1.297305412,0.922983767,1.052792554,0.883584303,89695675
BRD-K65982027,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,0.993669054,1.022020356,1.015731216,0.972936405,89695771
BRD-K89385232,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)C#CCN(C)C,1.050003825,0.973719616,0.983773439,1.033569046,89734667
BRD-K79789105,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.988327065,1.013963057,1.047036793,0.914835756,89776381
7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.1462,0.994880234,1.000668923,0.91019009,89935338
BRD-K23555952,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)Cc1ccccn1)NS(=O)(=O)CC(F)(F)F,0.890722038,1.024285199,0.987520062,0.998656997,90017020
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
BRD-K00003717,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(=O)O,0.95376262,1.047819127,1.031354967,0.892354561,90092664
BRD-K31380618,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)c1c(noc1C)C,1.506674853,1.036394261,1.003017654,1.026284694,90110602
BRD-K23001499,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)N[C@H]1CCN(C1)Cc1ccccc1,0.90620317,1.013632592,0.983810378,0.976728172,90275307
BRD-K32047370,C[C@H]1[C@H]2CN(CC3CC3)C[C@@H]2CNC1=O,0.987072279,1.012211313,0.997354543,0.977186648,90307324
BRD-K32082369,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)F,0.958553666,0.9180521,0.954618295,0.978462392,90375812
BRD-K04572153,OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1cccnc1,0.978693389,1.033863823,0.983018553,0.971999744,90526582
BRD-K98638910,Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.908118901,0.992331857,1.009250849,1.008978311,90628802
BRD-K82028214,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)CCCN(C)C,0.950459742,0.956103529,1.024314164,1.018013093,90697311
BRD-K66173979,CCc1nc2ccc(cn2c1N(C)C(=O)c1cccc(c1)OC)C(=O)Nc1cc(ccc1OC)-c1ccccc1,1.155825811,0.957456321,0.99820189,1.06776907,90717401
BRD-K15976124,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Cn1cnnn1,0.96220974,1.065147597,1.013452981,1.109789352,91106331
BRD-K58501140,Cc1cc(cc(c1-c1cccc(c1)COc1ccc2c(c1)OC[C@H]2CC(=O)O)C)OCCCS(=O)(=O)C,0.109399902,0.88799307,0.892247152,0.905541096,91119743
BRD-K87129601,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C1=CCCC1,1.19249853,1.023188526,1.038800353,1.012842828,91129481
BRD-K71822263,N[C@H](CO)C(=O)O,0.983730077,1.049294591,1.025500309,0.968743458,91155414
BRD-K15243194,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)OC)OCCCC[C@@H](C)O2)[C@H](C)CO,0.985154952,0.931269943,1.027172714,1.056719833,91256496
BRD-K00003590,CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H]([C@@H](OC)[C@H](O)[C@H]2OS(=O)(=O)O)C(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O,1.01530157,0.983065388,0.954105418,1.025948137,91413666
BRD-K38987056,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,1.04950312,0.983110698,1.025547143,0.89627934,91515592
BRD-K35581402,Cc1ccc(cc1Cl)CN,0.924037352,1.071564822,0.990361228,0.97362556,91721488
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
BRD-K26989966,CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)-c2ccc(nc2)N2CCN(CC2)C(C)C)C(=O)NC(=C1)C,0.813530026,0.80262174,0.950088286,0.721242523,91840659
BRD-K28243298,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.97688044,1.075039821,0.939914341,1.029061765,92034776
BRD-K91446364,COc1ccc(cc1OC)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@H](C)CO,1.132525633,1.013533044,1.005606785,0.984451249,92160666
BRD-K43886502,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN([C@H](C)CO2)C(=O)c1ccccc1F,0.962963072,0.984037306,0.994837268,1.014704339,92510999
BRD-K26531250,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO,0.851798416,1.007754118,0.982536128,1.02078088,92625080
BRD-K94863137,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)O2)[C@@H](C)CO,0.943351587,0.914511686,0.988278453,0.984410703,92630236
BRD-K05586628,COCC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2)[C@H](C)CO,0.955010105,1.063381027,1.014250767,0.957191882,92677434
BRD-K52139780,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1cc(nn1C)C,0.866846124,1.042803326,1.009364024,0.895147746,92858941
BRD-K87769326,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.053007311,0.960481358,1.008299789,1.064021579,92930533
BRD-K06421781,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.87151566,0.07987597,0.125902588,0.121786078,93072237
BRD-K28256436,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1,1.095151476,1.002283627,0.963951221,0.973663464,93121479
BRD-K62627508,COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1c1cccc(c1F)Cl)c1ccc(cc1F)Cl)C(=O)O,0.331542065,0.973179028,0.071430431,0.533972068,93362745
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
BRD-K42353530,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@@H](C)CO,1.167026354,1.019496849,0.950623766,1.004106051,93504169
BRD-K17882933,COCc1cn(nn1)CC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1,0.8898367,1.026025928,0.973415324,1.009629244,93555227
BRD-K46532897,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1ccncc1,1.168205187,1.011089086,0.995956397,0.963337594,93590305
BRD-K72215350,CC(=O)NCCCCCC(=O)O,1.118933206,0.955137891,1.029221899,1.055734188,93677041
PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00695,0.990675404,0.999079747,1.037832394,94152633
BRD-K07973727,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)Cn1cnnn1,1.240847719,1.004152629,0.991178194,1.117591485,94265250
BRD-K14525149,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)Nc1ccc(cc1)C(F)(F)F,0.95342743,0.916744685,0.955926853,0.934244692,94435087
LOBARIC ACID,CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2,0.16274,1.037632481,1.052375457,1.07457127,94576117
BRD-K73002563,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)c1cnccn1,0.949430321,1.074472946,1.016661569,1.086629053,94605221
BRD-K30730409,C[C@H]1COC(=O)[C@@H](CC=CC[C@@H](CC(=O)NCCO)C(=O)N1)NC(=O)OCC1c2ccccc2-c2ccccc21,0.913429405,1.011306825,1.031640414,0.92725673,94748978
BRD-K20777326,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1cn(cn1)C,1.015440403,1.008635859,0.999024585,0.998103639,94838295
BRD-K66951497,C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.138041425,1.021033721,1.00713002,0.941496534,95106882
BRD-K07563749,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)CCC(F)(F)F,1.156140898,0.949088062,0.982856897,1.073564435,95406070
BRD-K67168738,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#Cc1ccccn1,1.038221163,0.995021897,0.998496732,1.011558852,95511696
BRD-K65006048,CC(C)NC(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NC1Cc2ccccc2C1,1.025724502,1.014434045,0.637780455,1.096758178,95575229
BRD-K80035054,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.855680856,0.866092927,0.644404889,0.659327368,95602623
BRD-A06208136,OC(=O)[C@H]1CN(C2CCCC2)C(=O)C1,1.067000918,1.029069907,1.038819528,0.891760064,95660910
BRD-K74253460,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,1.008814675,1.02126489,1.091934267,0.931012716,95697460
BRD-K91003164,CCCNC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)-c1ccc(cc1)C(=O)N(C)C,0.977070982,0.969209081,1.001015352,0.977163446,95715554
BRD-K68321943,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1cccc2ccccc12,0.831751114,0.734101831,0.904129019,0.982022827,95786742
MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0.6873,0.989042402,1.064275007,1.029272683,95821763
BRD-K82176569,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@H]1C)Cc1cccnc1)NS(=O)(=O)CC(F)(F)F,0.997308659,1.019745091,0.999159774,1.021032516,95980129
BRD-K64266151,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)O)O[C@H]1CO,1.027910615,0.985913918,1.036122636,0.964662774,96055439
BRD-K33739135,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,1.242531988,0.910270898,0.981832447,1.000120308,96131408
BRD-K79761675,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.928278422,0.962411272,0.962014355,1.002444911,96494866
BRD-K57016226,OC[C@H]1O[C@@H](CC[C@H]1NC(=O)c1ccc2c(c1)OCO2)CC(=O)N1CCOCC1,0.874401196,0.995183715,0.987308373,1.041529138,96640535
BRD-K00407648,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.158499324,0.963393201,1.051339907,0.881359279,96656561
BRD-K55418700,CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2,1.151946647,0.962635924,0.992578235,1.08001072,96734118
BRD-K19320199,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)Cc1ccccc1,0.998793909,1.019553059,1.004541053,1.013476631,96810965
BRD-K07431402,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,1.059598434,1.003043736,1.047889592,0.879077287,96873491
BRD-K79538811,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C)NS(=O)(=O)c1cn(cn1)C,1.077301835,0.956227707,1.0492358,0.901940908,96899141
BRD-K54528304,C[C@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.886288177,1.037995636,1.000855059,1.041566425,97235091
BRD-K59913864,COCC(=O)N1C[C@@H]2OCCN(CCN3CCCC3)[C@H]2C1,1.006671215,1.026039966,1.027132039,0.995189796,97291106
BRD-K96668249,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)c1cn(cn1)C,1.058568602,1.010612264,1.009057032,1.103551188,97366327
BRD-K36415104,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1,1.007301599,0.985733279,0.995073988,1.020367735,97437658
BRD-K07594794,CN(CC(=O)N)S(=O)(=O)c1ccc(cc1)F,0.929719102,1.034616345,1.011663033,0.951545145,97480433
BRD-K87863641,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.049088831,0.980998003,1.00780974,1.098448647,97499826
BRD-K94725447,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)NC(=O)Nc1cccc2ccccc12,0.911569339,1.0030985,1.001170993,1.000177615,97532937
BRD-K30221348,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1,1.026876768,1.03869916,1.027802508,1.071452984,97704732
BRD-K76017868,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)Nc1cccc2ccccc12,1.22683441,0.687561051,0.729533817,0.922505329,98230059
BRD-K28020440,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)C1CCCCC1,1.699291063,1.111554698,0.983734821,1.111613938,98344190
BRD-K79612754,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC=NC2=O,0.908817006,0.998487755,0.997858431,0.802979746,98474298
BRD-K77368973,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)c1cccs1,0.992214054,0.993492377,1.015536346,1.186759077,98905743
BRD-K65066005,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1,0.808835562,0.475852482,0.159435158,0.955855998,99140970
BRD-K39017297,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NS(=O)(=O)C,1.209847908,0.992836465,1.00087502,1.075487007,99428800
BRD-K36757984,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)-c1nccs1,0.908926812,0.94487712,0.845076021,0.916166556,99488887
BRD-K81322429,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)c1c(noc1C)C,1.113247842,0.981304925,1.00532699,1.096537123,99641002
BRD-K22751249,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)C)C#CCN(C)C,0.995405153,0.984673558,1.000272154,0.9526173,99661931
BRD-K49225350,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1,0.819301294,0.924266674,0.976900143,1.070226983,99662249