diff --git "a/example-data/wong24-sau-tox-1000.csv" "b/example-data/wong24-sau-tox-1000.csv"
--- "a/example-data/wong24-sau-tox-1000.csv"
+++ "b/example-data/wong24-sau-tox-1000.csv"
@@ -1,1001 +1,1001 @@
-Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM
-BRD-K53022123,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)CC1CCCCC1)OCCCC[C@H](C)O2)[C@@H](C)CO,1.035473704,0.960245118,0.989854534,1.018262097
-BRD-K43475260,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccc(cc1)F)CC(=O)NCCN1CCCCC1,0.887317314,1.038137416,1.023977235,1.00199928
-BRD-K78567475,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C,1.107469511,0.880207778,0.675421173,0.080412591
-BRD-K06988468,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,0.971141756,1.05594087,1.023431205,0.943272732
-BRD-K55504160,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1c(noc1C)C,1.081808727,1.173113456,0.992235237,1.023525847
-BRD-K25343493,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)Cc1ccccc1,0.988176311,1.018552426,0.993731179,1.024979188
-PHLORACETOPHENONE,CC(=O)c1c(O)cc(O)cc1O,0.912725,1.137508082,0.992629495,1.087885375
-BRD-K61307220,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2)[C@@H](C)CO,0.921628165,0.919908785,0.972748819,0.904352141
-BRD-K48671182,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)c1ccccc1F)C#Cc1ccncc1,1.075724624,0.907265204,0.988952757,1.018647583
-BRD-K78337645,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)c1ccncc1,0.976529036,0.988024465,1.019414794,1.070456472
-BRD-K92213669,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc21,0.121463193,0.074645756,0.04062853,0.660382934
-BRD-K12807314,OC(=O)Cn1nc2ccccc2n1,0.950696609,0.979978878,1.025198811,0.960800344
-BRD-K63331108,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,0.941399596,0.916107215,1.045556777,0.750112279
-BRD-K74307662,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,0.905585807,1.020673316,0.991842839,1.005100782
-BRD-K33503286,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,1.205229777,0.982184727,1.000919773,1.056238946
-BRD-A29775990,Nc1nnc([nH]1)SCC(=O)NC[C@H]1CCCO1,1.04968219,1.094282782,0.979802523,1.003688169
-BRD-K13382095,CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)C1CCCC1,0.924399058,0.965249716,0.981841056,0.958121648
-BRD-K88652177,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1cccc2ccccc12,0.910588302,1.048698832,0.974571528,1.027225115
-BRD-K01602928,COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)C#CCN(C)C,1.124268667,1.013519402,0.985761197,1.021365542
-BRD-K97808697,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)C,1.05040379,1.0124947,0.994678401,1.041323305
-BRD-K71299009,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)C1CCCCC1,1.002824463,1.02380859,1.04745197,0.935209754
-BRD-K26270893,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)c2cccs2)O1,0.920240147,1.027170945,1.003543306,1.060998533
-BRD-K00010936,CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,1.079447341,0.263950831,0.158870787,1.007922368
-BRD-K00951085,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)Nc1cccc2ccccc12,1.047174905,1.041477774,0.983155247,0.958405863
-FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,1.049,0.963826536,1.016936489,0.709496301
-BRD-K36319846,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)Nc1c(noc1C)C,1.009366228,0.972746491,1.046412503,0.974047233
-BRD-K86311302,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NS(=O)(=O)c1c(noc1C)C,1.147574369,0.957473859,1.02480073,1.146797357
-BRD-K99951677,COc1cc(c(cc1OC)C(=O)OCC(=O)c1cc(n(c1C)-c1ccccc1)C)NC(=O)c1cccs1,0.853658465,0.987665843,1.023824614,1.011817509
-BRD-K81997197,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C)NC(=O)c1ccccc1,0.979274565,0.99700928,1.022015664,1.106733842
-BRD-K14224262,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)NC1CCCCC1,1.245564205,0.977931673,1.004932421,1.009281879
-TROPINE,CN1C2CCC1CC(O)C2,0.90296,1.104259916,0.99624818,0.967285241
-BRD-K83255193,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,1.171796161,0.984067187,1.004388347,1.009023795
-CITROPTEN,COc1cc(OC)c2ccc(=O)oc2c1,1.11025,1.035528695,0.927678242,1.02843072
-BRD-K43811299,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)Cc1cccnc1)NC(=O)C1CCOCC1,1.0671402,0.987419055,1.053205413,1.157457144
-BRD-K09319573,CC(C)(C)C(=O)NC1=CNC(=O)NC1=O,1.007866981,0.985879908,1.000510167,1.008209426
-BRD-K72808738,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,1.016835258,0.973618267,1.011432827,1.032715081
-BRD-K92957366,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccccc1,0.914886208,1.056651281,0.548313509,0.967752655
-BRD-K43978595,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,1.115946299,0.949235671,1.003716322,1.034555917
-BRD-K10465934,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.111023834,1.02143044,1.004680797,0.853396553
-BRD-K49577636,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl,0.977132161,0.890249252,1.033481005,1.042690557
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-BRD-K72215350,CC(=O)NCCCCCC(=O)O,1.118933206,0.955137891,1.029221899,1.055734188
-BRD-K22999390,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1)C#CC1(O)CCCC1,0.914898251,0.943314575,0.982441118,1.015467551
-BRD-K26859093,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)Nc1cccc2ccccc12,1.062370081,1.047174106,0.980660788,0.989817402
-BRD-K59078546,CCS(=O)(=O)N1CC[C@]2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@@H](CO)c1c2c2ccc(cc2n1C)OC,1.092325859,1.025427884,1.002049405,1.006651663
-BRD-A86976880,C[C@@H](NC(=O)COc1ccccc1)C(=O)O,1.048867,0.915088551,0.989786244,1.007746297
-BRD-K83608112,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)NC1CCCCC1,1.013174858,0.990175599,1.000988963,1.015564771
-BRD-K23685813,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)NC1CCCCC1,2.350081278,0.730073639,0.991375614,0.960350869
-BRD-K23091729,CCc1nc2ccc(cn2c1N(CCN(C)C)CC1CC1)C(=O)Nc1cc(ccc1OC)-c1ccccc1,1.07797239,0.661835205,1.015408102,0.818987275
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-BRD-K22646977,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)CCN1CCOCC1,0.895642123,1.016165309,0.989559165,1.008881306
-BRD-K98327170,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,1.251339185,0.773810641,0.986516938,0.862255703
-BRD-K23390550,OC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CC=CCC[C@@H](Cc2ccc(cc2)F)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O,0.355318559,0.842925362,0.997075847,0.981820541
-BRD-K05878375,CCCC(=O)O,1.01340624,1.0055215,0.997339619,1.015163256
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-BRD-K41155671,CCO[C@@H]1OC(=C[C@@H]([C@H]1CCCOC(=O)NCCCCCC(=O)NO)C1=COc2ccccc2C1=O)C(=O)N1CCOCC1,0.923792944,0.96417428,1.006957243,1.014024386
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-BRD-K35083768,OC[C@@H]1[C@H]2CN3C(=O)C(=CC=C3[C@H](N2)[C@H]1C(=O)NCCCN1CCOCC1)C1=CCCCC1,0.910878069,1.042616461,0.984013688,1.00429175
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-BRD-K59902239,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)-c1ccccc1C,1.169905665,0.960474814,0.976900148,1.028177398
-BRD-K94775844,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)F,1.09105785,0.837805087,0.978836871,0.923962934
-BRD-K32471874,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Cc1ccccc1,0.854519103,1.058543108,0.96580026,0.982392766
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-NOSCAPINE HYDROCHLORIDE,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.Cl,1.02269,0.862035758,0.999280701,0.809656974
-BRD-K45336573,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)Cl,0.884843596,0.922676879,0.975608024,0.998950196
-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
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-BRD-K27201373,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)-c1cncnc1,1.040045835,0.990326304,1.002291701,0.981490177
-BRD-K46066654,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)c1ccccc1,1.034427159,0.742257751,0.941360516,0.993469275
-BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc(cc1)F)C#CC1CC1,0.946330063,1.009813104,0.595422516,0.952118685
-BRD-K49509287,CS(=O)(=O)c1ccc(c(c1)C(=O)O)O,0.827595506,1.104912018,0.980476874,0.979560735
-BRD-K69407521,C[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,1.038560054,0.982380578,0.998665523,1.008321867
-BRD-A24495534,CCCCCN1CC=C[C@@]23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]2C(=O)N([C@@H](C)CO)[C@@H]3C1=O,1.178761644,0.98973795,0.983221975,1.010741544
-BRD-K30630976,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)Nc1ccc2c(c1)OCO2,1.212050569,1.089031152,1.083091935,0.987331669
-BRD-K51047687,COc1ccc(cc1)CN(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.550044808,0.972126773,0.993070602,1.007330054
-BRD-K60695870,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1c(noc1C)C,0.929759379,0.89753324,1.001041837,1.010366192
-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
-DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.98694,1.04165083,0.996141572,0.973105408
-BRD-K56182469,COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NCCCN(C)C,0.998475699,1.017879996,1.011593397,1.106457264
-BRD-K25216602,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.056707935,0.985541543,0.985571244,0.995702276
-BRD-K57008368,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl,1.128746065,0.931318664,1.035048321,0.936750973
-BRD-K59057282,CC(C)N1C(=S)Nc2ccccc21,0.987575184,0.894201606,0.949685407,0.954160413
-BRD-K03062545,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.183410742,1.0256432,1.00811564,1.000481869
-BRD-K19280894,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1)C#CC1(O)CCCC1,0.98911824,1.039366296,0.996093464,1.0439222
-BRD-K07385991,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)F,0.899363292,0.966106696,0.938813729,0.90130923
-BRD-K70501635,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C,1.010953524,0.972811844,0.98510994,1.007319304
-BRD-K66860018,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)F,1.069965826,0.939895766,1.001860727,1.047860875
-BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.211375052,1.037815188,1.001901322,1.030245407
-BRD-K46488010,CC(C)(C)[C@H]1COC(=O)[C@H](CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1)NC(=O)OCC1c2ccccc2-c2ccccc21,0.936249098,0.989085227,1.004576934,1.071925697
-BRD-K34516709,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C1=CCCC1,1.047096267,1.017101115,1.02165802,1.077160686
-BRD-K50110326,COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(cc3C(=O)N2C)NC(=O)Nc2cccc(c2)F)O1,0.99238374,0.963049941,1.061466899,1.102302161
-BRD-K87670148,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1ccccc1)C#CC1(O)CCCC1,1.116342973,0.957217827,1.02293438,1.011426476
-DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.20266,0.865086281,1.018292467,0.622677632
-BRD-K22878354,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)Nc1ccc(cc1)C(F)(F)F,1.036964462,0.750659867,0.903926269,0.934923865
-BRD-K89671310,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1C(=O)O)N1C=CC(=NC1=O)N)C(=N)N,0.958544121,0.971687207,1.016510491,0.650655028
-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
-BRD-K03714295,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)NC1CCCCC1,0.868656261,1.004094583,1.014563164,0.982312088
-BRD-K83121121,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)F,0.903495843,0.967456153,0.98804848,0.996290455
-BRD-K85684641,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1)CC(=O)NCCN1CCCCC1,0.824899556,0.999847509,1.010981997,1.027037575
-BRD-A00077618,NC1=NC(=O)c2nc(n(c2N1)[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O)Br,0.954944703,0.957472115,1.041421545,1.070454038
-BRD-K19359281,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.099094783,0.752133821,0.967115627,0.636617868
-BRD-K42126155,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)CCN1CCOCC1,0.916161698,1.027442723,1.000845668,0.93713777
-BRD-K63179021,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.597223153,1.024996058,0.973730787,0.916307165
-BRD-K08238618,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,1.074268836,1.008866621,0.993823657,1.090148865
-BRD-K44117579,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)O2)[C@@H](C)CO,1.052009551,1.010656475,0.973456151,0.992936888
-BRD-K94106195,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1c(noc1C)C,1.078276373,1.016916209,1.040782099,0.997006518
-BRD-K02954082,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)N1CCN(C)CC1,0.85551332,0.968266877,1.021224894,1.068067632
-BRD-K95735287,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)Nc1cccc2ccccc12,1.075184186,1.074693982,1.009324723,1.080097501
-BRD-K79355152,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)Cc1ccccc1,1.137505519,0.881161189,0.95349645,0.946384622
-BRD-K07868084,COc1ccc(cc1)CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)C2CC2)O1,0.92715911,1.012460824,1.017894894,0.952253157
-BRD-K98105926,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F,1.079407769,0.960179079,0.926381514,1.023696264
-BRD-K36793777,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Cn1cnnn1,0.922123121,1.002253316,1.006220732,1.033711453
-ERYTHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,0.17937,0.930072693,1.018450532,0.944626437
-BRD-K97072566,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)CCCCCC(=O)Nc1ccccc1N,1.117847666,0.957196488,0.993319036,1.061323615
-BRD-K19325173,OC[C@@H]1O[C@@H](CC[C@H]1NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1ccc(c(c1)Cl)Cl,1.128629517,1.068231167,0.969284283,0.99181706
-BRD-K75308783,COc1cc(cc(c1)OC)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccc(c(c1)OC)C,1.511461909,1.090087623,1.051423458,0.972912056
-BRD-K46511888,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(c(c3)Cl)Cl)O[C@H]1CO2,1.188942805,0.899615748,0.909439453,0.984119132
-BRD-K43408251,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc2c(c1)OCO2,0.931828304,1.078373054,0.975413404,0.995057383
-BRD-K22783957,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)F,1.173031346,0.987495613,0.991515438,1.029657065
-BRD-K92239326,COc1cc(ccn1)N,1.284403763,0.897231492,0.995449715,0.946266736
-BRD-K30201422,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,0.906536419,0.979295357,0.998981113,1.068888477
-BRD-K18870805,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.009936887,1.048364341,1.075714613,1.012320861
-BRD-A07777686,ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1C[C@@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccccc1,1.192925664,0.967949063,0.948480646,1.092369566
-D-LACTITOL MONOHYDRATE,O.OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,1.00847,1.048874005,1.002734525,0.742740861
-BRD-K78964172,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCC1,1.007118747,0.969151842,0.979008044,1.026883499
-BRD-K93258628,OC[C@H]1O[C@@H](Oc2c(cc(c3c2OC(=C(O)C3=O)c2ccc(c(c2)O)O)O)O)[C@H](O)[C@H](O)[C@H]1O,1.097245475,0.894670557,1.032209309,1.120299108
-BRD-K49352716,OC[C@H]1O[C@@H](CC(=O)N2CCC(CC2)Cc2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(cc1)F,1.171727808,0.966154054,1.035540154,0.969077607
-BRD-K95877457,CO[C@@H](CN(C)S(=O)(=O)c1cccc(c1)Cl)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(c1)Cl,1.020959702,0.968146796,0.994997659,1.028149277
-BRD-A97401209,COC(OC)[C@H](Cc1ccccc1)N(C[C@@H](NC(=O)C(Cl)(Cl)Cl)/C=C/c1ccccc1)[C@@H]([C@@H](O)Cc1ccccc1)c1ccc(cc1)OC,1.11542686,0.961653988,1.000692112,0.959713515
-BRD-A91894951,C[C@H]1CC/C=C\[C@H]2O[C@]34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)O1,1.13419896,0.981284792,1.006203812,0.980218033
-BRD-K21924048,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.947359346,0.941235974,0.957350303,0.936290358
-BRD-K31367750,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)N(C)C,1.339735265,1.010941519,0.984052526,1.047403729
-BRD-K95872993,CC(=O)N1[C@@H](CO)[C@H]([C@H]1CNC(=O)CN1CCOCC1)c1ccccc1,1.038056228,0.991581913,0.985889277,0.984364409
-BRD-K88871338,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)C1CCCCC1,0.96828985,1.072904047,1.10029667,1.05076201
-BRD-K07553760,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)c1ccccc1,0.951525015,0.965629928,0.989944806,1.003908841
-BRD-K41931739,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)C,0.871317594,0.904494536,1.035053738,1.020983251
-BRD-K41349533,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1cccc2ccccc12,0.826287542,0.886091786,0.966333727,0.929832918
-BRD-K62309625,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)c1cnccn1,1.052215385,1.054306076,1.024676891,1.057773365
-BRD-K80182550,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)Nc1cccc2ccccc12,1.005318967,0.683622668,0.39302546,0.80689503
-BRD-A83298925,COCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1,1.137159737,1.086730796,0.988611069,1.004111585
-BRD-K90380554,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)c1ccccc1,0.931525917,0.992715869,1.024933994,0.913034571
-BRD-K63059650,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)Br,1.303987209,0.967775942,1.036944822,0.989166872
-BRD-A73605923,CC[C@@H](C(=O)NC/C=C\C=C(\C)[C@@H](OC)[C@@H](C)[C@H]1O[C@@H](/C=C\C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)[C@@H](O)[C@@H]1O)[C@@]1(O)O[C@@H](/C=C\C=C/C)C(C)(C)[C@@H](O)[C@@H]1O,0.730069791,1.028360342,1.022320025,1.029894826
-PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.1988,0.998921015,1.039140654,0.997479519
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-BRD-K12624449,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)Br,1.376122909,1.037120946,1.053581866,0.958980102
-BRD-K86451921,Nc1nnnn1NCc1ccc(cc1)OCC=C,1.044840026,0.988084425,1.000708806,1.042041712
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-BRD-K97806623,O=C1NSN=C1N1CCCCC1,0.898692757,0.927461827,0.984750436,1.015831608
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-"d,l-threo-3-HYDROXYASPARTIC ACID",NC(C(=O)O)C(O)C(=O)O,0.91591,1.041335596,1.006288678,1.000247419
-BRD-K64930739,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)c1ccncc1,1.015726186,1.028062581,1.001985739,1.054348628
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-IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,0.898015,0.880386759,0.980776411,0.526541927
-BRD-K10759270,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H](C)Cl,0.382992142,1.001328377,1.066279532,0.942528522
-BRD-K49287730,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)c1cnccn1)C#Cc1ccccn1,0.993492493,1.006249888,0.977949898,1.034192392
-BRD-K43293979,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)c1cn(cn1)C,1.046592491,0.963735811,0.96033739,0.975057174
-BRD-K18030253,OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C=C[C@@H]1NS(=O)(=O)c1ccc(cc1)F,1.021011756,0.949382375,0.998059256,0.998146515
-BRD-K97869906,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccccc1)OCCCC[C@H](C)O2)[C@@H](C)CO,1.161854465,0.967357893,1.001127453,0.993449742
-BRD-K98700711,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,1.084949236,0.981014531,1.04707489,1.058545481
-BRD-K07201887,COc1cccc(c1)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.964942332,1.007641309,1.023632391,0.897367083
-BRD-K22102314,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)-c1cncnc1,0.85757106,1.01984135,0.981678096,0.977383442
-BRD-K64626674,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc(cc1)F,0.927456732,0.97072128,1.031207373,1.023408804
-BRD-K82339648,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CN(C1)S(=O)(=O)C)C(=O)C1CCOCC1,1.117662194,0.99340171,1.082363633,0.899294183
-BRD-K09415565,CC(C)CN1C(=CC(=O)N(C)C1=O)N,1.118483004,0.952635525,0.996307601,1.034376863
-BRD-K54744699,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.026213773,0.914848954,0.969492408,1.020248929
-BRD-K92145016,COc1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NS(=O)(=O)c2ccc(cc2)F)[C@H](CO)O1,1.157019744,0.934244773,1.012275101,1.041817374
-BRD-K14726216,C[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,1.001470837,0.997381025,1.000142135,1.068074834
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-BRD-K41599323,NC(=O)N1CCC(CC1)CC(=O)N1CCC(CC1)[C@H]1c2ncc(cc2CCc2cc(cc(c21)Br)Cl)Br,0.260620791,1.014582908,1.05145894,0.873101308
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-BRD-A65359536,OCCCOc1ccc(cc1)C1=N[C@](Cc2ccccc2N=[N+]=[N-])([C@H](O1)c1ccccc1)C(=O)NC[C@@H](O)CO,1.063167527,1.030620815,1.029938366,0.91948135
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-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
-BRD-K82153723,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.061061938,0.898981799,0.192397306,0.099680052
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-BRD-K35997041,CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(c1)F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.494306654,1.001464031,1.006531128,1.022290378
-BRD-K50035291,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)c1cn(cn1)C,0.834952763,1.094551135,0.976041488,1.027200211
-BRD-K36821601,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)Nc1ccccc1,1.134467251,1.0452208,1.043156304,0.944426061
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-BRD-K57671290,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.996520215,0.954493029,1.000067081,1.046887745
-BRD-K99220429,CCN(Cc1cccc(c1)Br)c1c(nc2ccc(cn12)C(=O)NCc1ccc(cc1)OC)CC,1.25523654,0.985886368,1.004103229,1.050995908
-BRD-K18316707,COc1cc(cc(c1[C@@H]1C=C(C)CC[C@H]1C(=C)C)OC)C,0.844638696,1.033425297,0.984926283,0.988849057
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-BRD-K60948317,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)Cc1ccccc1F,1.199249169,1.005988284,0.988926553,1.045939995
-BRD-K04076294,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.132420244,0.95489009,0.925901827,0.931583275
-BRD-K76793926,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)c1cc(nn1C)C,1.131103411,1.004117188,1.016398734,0.998448899
-BRD-K70852084,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)C,0.934951145,0.997449482,0.999272558,0.973751304
-BRD-K15559509,CC(C)CN1C[C@@H]2CCNCC[C@H]2S1(=O)=O,0.857083346,1.041936742,0.962607595,1.07961803
-BRD-K35568072,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)NC(C)C,1.155441754,1.010205815,0.986819907,1.046372752
-BRD-K02530287,COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(ccc2OC[C@H]1C)NC(=O)c1ccc(cc1)F)OC,0.895895571,1.038298563,1.026951318,0.923907478
-BRD-K76200992,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc2c(c1)OCO2,1.148476893,0.919022881,0.980475567,0.978214861
-BRD-K70095665,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)Nc1cccc2ccccc12,1.091700696,1.016856903,1.005606019,1.031317279
-BRD-K60843061,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccncc1)NC(=O)c1ccncc1,0.899462573,0.965814527,0.981529674,1.014081943
-BRD-K55939029,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)C)-c1ccc(cc1)F,1.038819383,1.067386195,0.978531874,1.039439251
-BRD-K68492420,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1,0.932522792,1.081707643,1.007415363,1.028323809
-BRD-K31200284,CCNC(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,0.914339973,1.017046919,0.984696848,1.0086947
-BRD-K75199490,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.245877076,0.872074593,0.99335885,1.012380385
-BRD-A91153054,OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)N1C=CC(=O)NC1=S,0.866331718,0.81898703,1.047190602,0.791663351
-BRD-K51454923,C[C@H]1CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.9466112,0.783156081,1.030762226,0.967352838
-BETULINIC ACID,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,0.926875,1.08787905,1.003597157,0.846675321
-BRD-K27154831,OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Cc1ccccn1,0.868805146,0.993203713,0.994758327,0.948105126
-BRD-K46576029,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)c1ccccc1,1.133035552,1.045535705,1.058548132,0.982074436
-BRD-M90295809,C[C@H]1CC=CC[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1)c1cccc(c1)Cl,1.29349306,0.993733027,0.968816887,1.01396995
-LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],0.91081,1.046617753,0.993121082,0.784657622
-BRD-K06040600,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.871294778,0.981779309,0.994549962,0.992301263
-BRD-K51182850,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)Cc1cn(c2ccccc12)C,1.000538836,0.854876126,1.026657097,1.214835423
-BRD-A78886750,CC(=O)[C@@H](OC(=O)CS(=O)(=O)C)C(=O)NCc1ccccc1,0.804512836,0.944836907,0.976711463,1.041177817
-BRD-K46989099,COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2,1.012484092,1.027270959,0.981529815,1.060382718
-BRD-K83341374,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1cccc2ccccc12,1.106459816,1.042925373,1.000372561,0.998838337
-BRD-K64310253,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)NC1CCCCC1,1.042219068,1.057198831,0.97114367,0.99910013
-BRD-K15728666,C[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.000480958,1.012907777,1.010319345,0.973987694
-BRD-K76016292,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccccc1,1.147394875,0.985038077,1.03410506,1.036520655
-BRD-K25542568,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1c(noc1C)C,0.907541195,1.016531587,0.983617138,0.986698052
-BRD-K92674084,COc1ccc(cc1)S(=O)(=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,1.068686105,0.648938939,0.546552885,0.921192319
-BRD-K50787936,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)CCCN(C)C,1.125787575,0.743061546,1.036286307,1.018012185
-BRD-K61556970,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Cc1cn(c2ccccc12)C,1.145948912,1.007563585,0.978479945,0.955133573
-BRD-K15955686,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)CCC(F)(F)F,0.943759445,1.019621419,0.964965042,0.962904431
-BRD-K74319339,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CCO)C(=O)N(Cc1ccc(cc1)N1C(=O)c3cccc4cccc1c34)c1ccccc12,1.39229072,0.418828474,1.040100204,0.912420753
-BRD-K28095837,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.943890387,1.013545216,1.001308035,1.011565564
-BRD-K18961567,CC1=CC=C(C(=O)Nc2ccc(c(c2)F)Oc2cc3cnn(c3cc2-c2cn[nH]c2)C)C(=O)N1c1ccc(cc1)F,1.063205686,0.8447031,0.61097836,0.389379444
-BRD-K72842159,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.986566305,1.037322748,1.023918128,0.989590633
-BRD-K83369119,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C1=CCCCC1,1.047938071,0.952759245,1.015303601,0.940009853
-BRD-K55770234,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)Nc1ccc2c(c1)OCO2,0.829106029,0.839912754,0.899271132,0.954168163
+Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,pubchem_id,pubchem_name
+BRD-A13186032,CC(=O)N1[C@@H](C[C@H]2CN(CC[C@H]21)C(=O)N)Cn1cncn1,1.005074864,1.068204262,1.023731964,0.928284127,10015884,,
+BRD-K52986980,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,0.9640405,1.01019419,1.010900797,1.023313979,10035901,44500905.0,"1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea"
+BRD-K68649954,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.347875961,0.57165916,0.543614519,0.901323132,10046182,44620275.0,"1-[(3r,9s,10r)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea"
+BRD-K96448908,COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c1ccccc1N=[N+]=[N-])c1ccc(cc1)OCCCO,1.194967386,0.999774872,0.891445178,0.82579795,10058714,24003363.0,"methyl (4s,5s)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5h-1,3-oxazole-4-carboxylate"
+BRD-K69132276,CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Cc1ccccc1,1.076647653,1.124356431,1.012855442,0.998090615,10059181,54614876.0,"n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K01906840,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)Br,0.890676392,1.044631589,1.005198536,0.962308856,10073771,46903322.0,"3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K39113160,CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)N1CCOCC1,0.845063478,0.995673749,0.997218382,0.966491198,10090208,54659492.0,"(3r,6as,8r,10as)-3-hydroxy-8-(2-morpholin-4-yl-2-oxoethyl)-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K27025984,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,0.953972528,1.008065129,1.038069568,0.898738753,10136854,54630087.0,"n-[[(2s,3r)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylpropanamide"
+BRD-K01755506,NC(=S)c1ccc(nc1)-n1cncn1,1.024822406,1.045633201,1.010381071,0.967102985,10139451,2746789.0,"6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide"
+ADRENOSTERONE,CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,1.1979,1.01085941,1.013681416,0.965683778,10149311,9791.0,"4-androsten-3,11,17-trione"
+BRD-K30891895,COc1ccc(cc1)CN(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.833634149,1.007730324,0.982768741,0.997729902,10158446,44490478.0,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K27415600,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)Cc1ccccc1,1.192253158,1.034981379,1.069598601,1.038160605,10178347,54615421.0,"n-[(3r,9s,10s)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K75571073,CCN1C(=S)C=Cc2ccccc21,0.910442657,0.964435664,0.966513332,1.028476534,10231859,5052480.0,1-ethyl-di-hydronquinoline-thiodone
+BRD-K05264719,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Cn1cnnn1,0.931865272,1.089384238,1.004849144,0.973344723,10232548,44488467.0,"n-[(2s,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K85301720,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)-c1ccncc1,0.929160833,1.094637575,1.023290703,1.09435126,10241292,54618814.0,"4-fluoro-n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-A41915128,CS(=O)(=O)N1CCOC[C@@]2(C1)CN(CCO2)S(=O)(=O)C1CC1,0.953350993,0.98636604,1.080778781,0.983524995,10245525,,
+BRD-K08545900,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CC(=O)N1CCC[C@H]1CO)C(=O)N(Cc1cccc(c1)N1C(=O)c3cccc4cccc1c34)c1ccccc12,1.197136289,1.009094869,1.043842589,1.088639653,10249447,23748001.0,"(3r,3'r,4's,5'r)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
+BRD-K70865608,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.132058012,1.014059775,0.987954018,1.033567306,10258382,44507440.0,"n-(2-aminophenyl)-n'-[(2r,3r)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]heptanediamide"
+BRD-A34074183,NC1=NC(=O)C[C@H](Cc2ccccc2)N1,0.948926865,0.921415339,1.018760038,1.020142133,10292529,,
+BRD-K84586608,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C)NC(=O)c1ccccc1,0.946552358,1.019811339,1.006103174,0.98452039,10294981,54634101.0,"n-[(4r,7s,8s)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide"
+BRD-K74245085,COC(=O)C[C@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1,0.946703039,1.019509559,1.024104857,1.015643601,10322989,54657481.0,"2-[(3r,6as,8r,10as)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester"
+PHENTOLAMINE HYDROCHLORIDE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl,0.98742,1.068509071,0.993169303,0.966033684,10323511,657359.0,cid 657359
+BRD-K12103256,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)CCC(F)(F)F,0.928722603,1.101369715,1.041100808,1.121966144,10326446,44502484.0,"n-[(3r,9r,10s)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide"
+BRD-K61446612,CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(cc1I)CO)Sc1ccc(cc1)C,1.059923595,1.008225777,0.991166639,0.663794867,10373458,24113295.0,"(2r,3r)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-n-propan-2-ylpyrrolidine-3-carboxamide"
+BRD-K30668298,COc1ccc(cc1)C#Cc1ccc2c(c1)[C@@]1([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]1c1ccc(cc1)O)C(=O)Nc1nc3ccccc3s1)C(=O)N2,0.834960803,1.037689096,1.039495475,1.013635941,10379525,6729651.0,"(3r,3'r,4's,6'r,8's,8'as)-n-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide"
+BRD-K41629606,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,1.044687746,1.031162931,1.056219916,1.119654809,10388600,44500199.0,"n-[[(3r,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-n-methylbenzenesulfonamide"
+BRD-K49686564,OC[C@H]1[C@@H]2CN3C(=O)C=CC=C3[C@@H]2N([C@@H]1C(=O)Nc1nccs1)C(=O)C1CC1,1.152294895,0.996868076,1.017320347,1.055654442,10407585,54661764.0,"(2s,3s,3ar,9br)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-n-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2h-pyrrolo[2,3-a]indolizine-2-carboxamide"
+BRD-K81551838,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C,0.800541795,0.953268121,0.94949584,1.034372926,10417808,44489007.0,"1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K95298605,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccccc1,0.864411297,0.941292387,0.99080197,0.859619298,10464760,44507299.0,"n-(2-aminophenyl)-4-[[[(2s,3r)-9-[[anilino(oxo)methyl]amino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K39606951,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1cccs1,1.010759421,0.923880695,0.992785213,1.030533879,10465048,44499358.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]thiophene-2-sulfonamide"
+BRD-K02040210,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccccc1,0.992063517,1.017403733,1.026055119,1.078360364,10476721,44202448.0,"1-[[(2s,3r)-8-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K97041510,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,0.977086201,0.996188485,1.007781007,0.999504476,10480632,46903269.0,"3-(1,3-benzodioxol-5-yl)-1-[[(10s,11r)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea"
+BRD-K75119519,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1ccncc1,0.910112857,1.022749041,1.001886871,1.000979992,10483749,44491368.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide"
+BRD-K34148835,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,0.915806993,0.789573654,0.318250699,0.970505411,10489012,44502176.0,"4-fluoro-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide"
+BRD-K24722502,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1)/C=C/c1ccccc1,0.910500519,1.034809862,0.968097539,0.880644036,10491852,139032270.0,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide"
+BRD-K12504208,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)NC1CCCCC1,0.996452256,1.018519098,0.976407073,0.990997498,10493784,44502008.0,"1-cyclohexyl-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+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)C1CCCCC1,0.991492339,0.944619755,1.014751755,1.098344682,10496694,44484794.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide"
+BRD-K41705140,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)c1ccc(cc1)F,1.080780218,1.001035764,0.966538513,0.999338149,10530466,44491154.0,"n-[[(2s,3s)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K14593092,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)F,1.098746323,0.873599503,1.00784086,0.915771812,10557695,44617441.0,"1-[(3s,9r,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea"
+BRD-A76360785,ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1C[C@@H](O[C@@H](O1)c1cccc(c1)Oc1ccccc1)c1ccccc1,0.903245007,0.999260748,0.942281745,0.984406184,10583331,,
+BRD-K81829375,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,0.62249412,0.992435759,0.982611528,0.944993737,10586247,44202515.0,"1-[(2s,3s)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K26168764,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)c1cccnc1)CC(=O)NCC1CC1,1.053155119,1.044772804,0.981360151,0.989809227,10590806,54658965.0,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(cyclopropylmethyl)acetamide"
+BRD-K09029522,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)Cl,1.025284753,0.98793703,1.014990963,1.072473537,10608177,44617048.0,"1-[[(3r,9r,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K93065016,OCCN1CCN(CC1)c1ncnc2n(cnc12)[C@H]1CN(C[C@@H](CO)O1)Cc1cccc(c1)C(F)(F)F,0.975012556,1.056555284,0.997153262,0.977332723,10609037,46948184.0,"2-[4-[9-[(2r,6s)-6-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]purin-6-yl]piperazin-1-yl]ethanol"
+BRD-K26324216,O[C@H]1CN[C@@H]2CC[C@H](CC(=O)NCCN3CCCC3)O[C@H]2COC1,0.983505357,1.000869032,1.016555269,1.008386484,10620200,60191710.0,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-pyrrolidin-1-ylethyl)acetamide"
+BRD-K34297155,CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(ccc2OC[C@@H]1C)NS(=O)(=O)c1cn(cn1)C)OC,0.89220759,0.99352297,0.994596359,1.061655873,10621611,54636613.0,"n-[(4s,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K34403226,COc1ccc(cc1)CN(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.618378962,0.646812379,0.582916495,0.913060155,10633231,44487940.0,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K70249470,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1ccncc1,1.011869167,0.984988945,1.033799889,1.0567292,10638465,44501217.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide"
+BRD-K04100843,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccccc1,0.912355034,1.059174883,0.958967869,1.005582405,10638882,44497515.0,"1-[(2s,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-phenylurea"
+BRD-A70948657,CC(C)Cc1ccc(cc1)[C@@H](C)c1nc(no1)-c1cccs1,0.874820615,1.052262834,0.999632208,0.985690099,10642672,6926344.0,"5-[(1r)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole"
+BRD-K81521437,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)NC1CCCCC1,0.982779553,1.02041399,1.020676079,1.004860963,10647890,44620395.0,"n-[[(3s,9r,10s)-16-(cyclohexylcarbamoylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylpyridine-4-carboxamide"
+BRD-K84247454,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,0.948360977,1.09034923,1.091072671,1.056538536,10709625,44504263.0,"n-[[(3r,9s,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,4-dimethylbenzenesulfonamide"
+BRD-K72112799,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)c1ccc(cc1)F,0.984553116,0.987447004,0.810686368,0.949772552,10722107,44620269.0,"4-fluoro-n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K34435406,CC(C)(C)OC(=O)N1CC[C@@H]([C@@H]1C(=O)Nc1cccc2cccnc12)c1cn(nn1)-c1ccc(cc1)C(F)(F)F,1.259945081,1.004135948,0.991511219,0.98326035,10726840,,
+BRD-K68299095,CC(=O)n1cc(c2ccccc12)[C@@H]1C[C@H](OCc2ccc(cc2)CO)OC(=C1)C(=O)NCc1ccccc1,1.1571369,1.048026463,0.96319596,1.009491682,10727028,6668464.0,"(2r,4r)-4-(1-acetyl-3-indolyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-n-(phenylmethyl)-3,4-dihydro-2h-pyran-6-carboxamide"
+BRD-K24534301,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)C,1.165311454,0.989407153,1.003658764,0.976514638,10738120,54615642.0,"n-[(3s,9s,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide"
+BRD-K27653895,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cncnc1)-c1ccc(cc1)C,1.252989803,0.935611384,0.986204213,0.996279689,10764718,54619682.0,"(2r)-2-[(4r,5s)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol"
+BRD-K67576271,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)NC1CCCCC1,0.976900685,1.035242906,1.018012014,1.058463185,10765613,44620703.0,"1-[[(3r,9s,10s)-16-(cyclohexylcarbamoylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea"
+BRD-K62361435,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)C1CCCCC1,1.299528645,1.043955665,1.015829368,1.049451756,10774787,44501825.0,"n-[(3r,9r,10s)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K07969581,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1,0.955690578,1.135822976,1.036094357,1.030446448,10802016,54659572.0,"2-[(3s,6ar,8s,10ar)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone"
+BRD-K90544118,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)CCN1CCOCC1,1.048900076,1.053105672,1.001376683,1.03277085,10833846,44500950.0,"n-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide"
+BRD-K15366668,CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1,0.816154081,1.000580829,0.971604966,1.012005482,10841104,60185663.0,"(6s,7s,8r)-7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-8-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one"
+BRD-K82614298,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)CCCCCC(=O)Nc1ccccc1N,1.118892937,0.979288049,1.024608374,1.025583383,10877514,44507069.0,"n'-(2-aminophenyl)-n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide"
+BRD-K10370011,COc1cccc(c1)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2,0.997656118,0.979146825,1.03945348,1.057023784,10886798,54656396.0,"n-[(2s,4ar,12as)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide"
+BRD-K74794014,CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,0.867722468,1.03744395,0.989702102,1.006449391,10906433,44490459.0,"n-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide"
+BRD-K16260156,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)C(=O)O)OCCCC[C@H](C)O2)[C@@H](C)CO,0.913627929,1.036317769,1.025883205,1.032476081,10907013,54616542.0,"4-[[[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K27284036,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,0.926788937,1.02192068,1.017239114,1.003399833,10907741,44618718.0,"n-[(3r,9r,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K28896346,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#CC1CCCC1,1.378284174,0.963703294,1.038376953,0.983745844,10913643,54631133.0,"n-[[(4r,5r)-8-(2-cyclopentylethynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K63263229,C[C@@H]1CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.043330562,1.066460754,1.088330111,1.009935537,10947505,49842947.0,"n'-(2-aminophenyl)-n-[(3r,9r,10r)-9-[(dimethylamino)methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide"
+BRD-K62930950,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)CCCN(C)C,0.961175005,0.959510063,1.005655066,1.063867784,10984095,44488789.0,"4-(dimethylamino)-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-K87117197,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)CCN1CCOCC1,1.11510616,1.006077291,0.985456312,1.012985646,10985684,44489476.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide"
+BRD-K29024159,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2)[C@@H](C)CO,0.994084317,1.011453521,1.012928744,1.102410903,10994373,44483468.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide"
+BRD-K86475944,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCCN(C)C,0.872397612,1.006181569,0.989684392,1.02175191,10996950,44485052.0,"4-(dimethylamino)-n-[[(8s,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbutanamide"
+BRD-K62607865,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(n2)N)C(=O)N1S(=O)(=O)O,1.132480609,0.952342078,1.004108466,0.961300059,11000353,54117.0,"propanoic acid, 2-(((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-2-methyl-, trans-"
+BRD-K94280521,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,0.978882183,1.014882595,0.987925387,0.988971956,11005026,,
+BRD-K80520149,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Cc1ccccc1,1.161057284,0.994368751,0.991498771,1.04540207,11032588,44486662.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-phenylacetamide"
+BRD-K74596387,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1cccnc1)Br,1.017893457,0.99455209,0.97096045,1.011112127,11032888,46904212.0,"n-[[(4s,5s)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-3-carboxamide"
+BRD-K79157948,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.864634378,1.049548776,0.986632598,1.017848136,11046573,44501120.0,"n-[(3r,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K04679134,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1cccs1,1.054402937,1.032084343,1.017903723,0.963126483,11055086,49842977.0,"n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide"
+BRD-K05410933,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)-c1cccnc1,0.952416399,0.953402666,0.9754581,1.015159265,11074656,54622039.0,"3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea"
+BRD-K44037140,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1cccc2ccccc12,1.399769155,0.908586459,1.073924524,1.048546387,11090922,44498115.0,"3-(4-fluorophenyl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-K96258934,CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#Cc1ccc(cc1)OC,1.206716197,0.982092,0.988595044,1.003786627,11094921,54627054.0,"(2r)-2-[(4r,5s)-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol"
+BRD-K48563507,CNC(=O)c1c(noc1C)C,1.005200344,0.971145819,0.981959092,1.028509156,11105413,5149864.0,"n,3,5-trimethyl-4-isoxazolecarboxamide"
+BRD-K46576029,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)c1ccccc1,1.133035552,1.045535705,1.058548132,0.982074436,11113449,54616864.0,"n-[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K34015957,COc1ccc(cc1)CN(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1cnccn1,0.944936808,1.081318375,0.998864006,1.031240534,11147726,44484369.0,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide"
+BRD-A99103998,CS(=O)(=O)NCc1cnc2n1CCN(CC2)C[C@H]1CCOC1,1.072429147,0.981533171,1.041535935,1.015212137,11153419,97467174.0,"n-[[7-[[(3r)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide"
+BRD-K93423031,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)C1CCCCC1,1.183729668,0.956725539,0.977642864,1.027274033,11155104,44618888.0,"n-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K67047912,C/C(=C\c1ccccc1OC[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21)/C=C/C(=O)NO,0.818996734,1.024890936,0.99279525,0.957602853,11159019,,
+BRD-K75310399,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CCCCC1,1.148508262,0.847515335,0.951949677,1.02342074,11164977,44484190.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide"
+BRD-K60463462,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)C1CCCCC1,0.826156539,0.928485438,1.00659189,1.098523343,11165547,54615834.0,"n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-A04529732,CN1C(=O)N(C)c2ncn(c2C1=O)C[C@@H](O)COc1ccccc1,0.972176121,1.050966756,0.976474893,1.051486798,11170697,6924087.0,"7-[(2r)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione"
+BRD-K42253676,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)CC1CC1)NC(=O)Cn1cnnn1,1.036518049,1.018641822,0.975135077,0.977433317,11176033,44487962.0,"n-[(2r,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide"
+BRD-K60961102,COc1ccc(cc1)CN(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,1.089547959,1.009293066,1.008829276,1.058083241,11185073,44486224.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide"
+FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,1.049,0.963826536,1.016936489,0.709496301,11192176,3368.0,"9h-purin-6-amine, 2-fluoro-9-(5-o-phosphono-beta-d-arabinofuranosyl)-"
+BRD-K29864292,Cc1ccc(cc1)S[C@@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c1ccc(cc1)CO)C(=O)NC1CC1,1.15003702,0.976363866,0.993063087,1.003019291,11194178,24868804.0,"(2r,3r)-n-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide"
+BRD-K93638945,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)Nc1ccc(cc1)C(F)(F)F,1.092044478,0.901154631,1.014119424,0.965301276,11210499,54615384.0,"1-[(3r,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K97975118,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)C1CCCCC1,1.188628507,0.999525005,0.999247222,1.012082057,11211332,54616155.0,"n-[(3s,9s,10r)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K61481460,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Cn1cnnn1,0.965669735,1.006371309,0.988946418,1.097275167,11227031,44487807.0,"n-[(2r,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K13625301,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)c1ccccc1,1.033156032,0.987894164,0.992048693,1.00477091,11235759,44501776.0,"n-[(3r,9s,10s)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K84503989,Cn1cnc(c1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCc1ccc(cc1)F,0.961098884,1.039452301,0.971459546,1.031682007,11261656,54659435.0,"2-[(3s,6ar,8s,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-fluorophenyl)methyl]acetamide"
+BRD-K19295354,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,1.018864602,1.013106674,1.005343074,1.06718417,11262512,54617630.0,"3-cyclohexyl-1-[[(3s,9s,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K04238677,COCC(=O)N1[C@H]([C@H](CO)[C@H]2CN3C(=O)C(=CC=C3[C@H]21)C1=CCCCC1)C(=O)N1CCN(C)CC1,0.95613458,1.047436997,1.032012535,1.0333216,11269109,54664413.0,"(2r,3r,3as,9bs)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(4-methylpiperazine-1-carbonyl)-3,3a,4,9b-tetrahydro-2h-pyrrolo[2,3-a]indolizin-6-one"
+BRD-K12575545,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)F)O1,0.956280522,0.988025456,1.01573113,1.004963639,11278203,54657654.0,"(3s,6as,8r,10as)-n-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K47897830,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,0.977471353,1.013537661,0.976684897,0.988571625,11286816,44494274.0,"n-[[(2s,3s)-10-(dimethylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K55638815,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)C,0.95808381,1.036440716,1.033665917,1.007188172,11289030,44497860.0,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K17662888,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1cccs1,1.091645093,1.058242051,1.049714007,1.134193822,11290629,44483580.0,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]thiophene-2-sulfonamide"
+BRD-K33251802,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,1.164324979,1.015983455,1.021285541,1.089780433,11295452,51634.0,miglustat
+BRD-K91776099,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.060212672,1.019640688,1.005389293,1.015937353,11301631,54614421.0,"1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K29146005,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.91818188,0.986703992,1.006261174,0.937104449,11322894,44616652.0,"n-[(3s,9r,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide"
+FLOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,0.20058,0.849287458,1.0505231,0.769209451,11323874,3363.0,5-fluoro-2'-deoxyuridine
+BRD-K89986699,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)Cc1cccc(c1)C(F)(F)F)CC(=O)NCCc1ccncc1,1.193745112,0.985393118,1.00378807,1.040086019,11335568,54657734.0,"2-[(3r,6as,8s,10as)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-pyridin-4-ylethyl)acetamide"
+BRD-K77436488,Nc1nnc(c2ccccc12)N,0.995643208,1.020681333,1.009923929,1.096131004,11341134,312341.0,"phthalazine-1,4-diamine"
+BRD-K63309464,Cc1cc(n(n1)C(C)(C)C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2cccc(c2[nH]1)OCc1ccc(cc1)F,0.914626851,0.989162544,1.017455427,1.009480825,11343778,71447550.0,"(2-tert-butyl-5-methylpyrazol-3-yl)-[(1r,3s,4s)-3-[4-[(4-fluorophenyl)methoxy]-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone"
+BRD-K95016030,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.251035518,0.965849392,1.003603359,1.002605024,11347404,54619611.0,"(2s)-2-[(4r,5s)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol"
+BRD-M91734306,CC(C)(C)NC[C@@H](O)c1ccc(c(c1)CO)O.CC(C)(C)NC[C@@H](O)c1ccc(c(c1)CO)O.OS(=O)(=O)O,1.081396294,0.963493696,0.997958107,1.003561109,11347990,60146050.0,4-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid
+BRD-A28930147,Nc1nc(c2c[nH]nc2n1)N1CCC[C@H](C1)Cn1cc(nn1)CO,0.909792574,1.092123317,0.966154413,0.991390526,11361975,,
+BRD-K37191029,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)c1cccs1,1.143277692,0.790311554,0.987331129,0.961080821,11366969,44618076.0,"n-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide"
+BRD-K86698279,CC1=CC(=O)N=C(C)N1,0.893978975,0.984930813,1.019334088,0.979798086,11376295,135408640.0,"2,6-dimethyl-1h-pyrimidin-4-one"
+BRD-K47275094,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccncc1)NC(=O)C1CCOCC1,0.974263901,1.038228937,0.974090436,0.989903834,11392712,44491897.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide"
+BRD-K97329033,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)Nc1ccc2c(c1)OCO2,1.040392837,0.998359725,0.987845143,0.963824542,11392844,44617152.0,"3-(1,3-benzodioxol-5-yl)-1-[[(3s,9s,10s)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K21944160,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.975765366,0.985930149,0.999106263,0.984107646,11414996,54615960.0,"1-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+ROBENIDINE HYDROCHLORIDE,Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.408385,0.95341754,0.181853131,0.611374563,11452115,53395032.0,"1,2-bis[(4-chlorophenyl)methylideneamino]guanidine;hydrochloride"
+BRD-K79239857,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)c1ccncc1,1.122172482,0.982261583,0.996619077,1.01821091,11456789,54616975.0,"n-[(3r,9s,10r)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide"
+BRD-K64201546,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)NC1CCCCC1,0.856290347,0.957098666,0.960002947,1.022292865,11473332,44202929.0,"1-cyclohexyl-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea"
+BRD-K50023511,OC[C@H]1[C@@H]([C@@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C#Cc1ccccn1,0.955080302,0.984540458,1.019799007,0.959924283,11491071,,
+BRD-K11707011,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1cccs1,1.125524668,1.025168069,0.984381947,1.041505374,11498497,44489640.0,"1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K13325617,CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cccs1,0.952186098,1.054541807,1.00966629,0.975290768,11529212,44202587.0,"1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K42029744,CC(C)CCN1CCn2c(nnc2C1)CO,1.135637621,0.992976908,1.038054244,0.974687492,11543191,97405232.0,"[7-(3-methylbutyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol"
+BRD-K94376263,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C2=O,1.030914954,1.021300352,0.962003186,0.989978588,11553209,44498475.0,"1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K89614259,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C)NS(=O)(=O)c1cn(cn1)C,0.980211844,1.018539419,1.007972267,0.87430015,11555051,54636548.0,"n-[(4s,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K94855463,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)Nc1cccc2ccccc12,1.012528909,1.032196338,1.076523294,1.097777262,11557668,44616561.0,"1-[(3r,9r,10s)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea"
+BRD-K00003495,COC(=O)OCOC1=C2N(C=CC1=O)N([C@@H]1COCCN1C2=O)[C@@H]1c2ccccc2SCc2c(c(ccc21)F)F,0.893622424,0.966252943,1.036123,0.899110432,11758106,124081896.0,baloxavir marboxil
+BRD-K26086947,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.09337586,0.966271501,0.997990216,0.950056828,11758352,44504521.0,"n-[(3r,9r,10s)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+TIRATRICOL,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0.43316,1.103619203,1.068017912,1.194223725,11975300,5803.0,tiratricol
+BRD-K60206825,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,0.630993945,0.781701742,0.97733266,0.876404524,12091577,54617934.0,"4-chloro-n-[(3r,9r,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K56713902,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1ccc(cc1)-c1nccs1,1.023794536,1.00235274,0.94691682,0.990454331,12183332,44495253.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+ALLYLTHIOUREA,C=CCNC(N)=S,0.93419,0.945223471,0.997801022,0.850340648,12289491,1549517.0,allylthiourea
+BRD-K36740062,CCn1cc(c(n1)-c1ccc(cc1)NC(=O)N(C)C)-c1ccnc2[nH]c(cc12)-c1cccc(c1)CN(C)C,0.86645646,0.4315409,0.74148766,0.743336481,12328845,46885626.0,"3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1h-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1h-pyrazol-3-yl)phenyl)-1,1-dimethylurea"
+BRD-K84302112,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)c1ccccc1,1.074501433,1.029865916,0.999716213,0.993986395,12465395,44506176.0,"n-[[(2s,3r)-8-(benzenesulfonamido)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K59520793,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)c1cc(nn1C)C,0.827200522,1.020210353,0.98747583,1.023412009,12745658,44497541.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+BRD-K01296372,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1)NC(=O)C1CC1,1.020254384,1.030527987,0.987773791,1.01207667,12780864,54632499.0,"n-[(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide"
+BRD-K68695055,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1c(noc1C)C,1.143787069,0.934482029,1.058936458,0.875176007,12858304,44507116.0,"n-(2-aminophenyl)-4-[[[(2s,3r)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K69606203,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2,1.011249391,0.955108978,0.955324659,0.94654466,13595628,44504833.0,"1-(1,3-benzodioxol-5-yl)-3-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+DEHYDROCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,1.002475,1.115343451,0.9743777,1.068451904,13720081,2975.0,"3,7,12-trioxocholan-24-oic acid"
+BRD-K37760860,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.947763336,1.018690998,1.01259584,1.076096529,13756356,44506907.0,"n'-(2-aminophenyl)-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K39017054,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(C[C@]13CN(C1)S(=O)(=O)c1cn(cn1)C)C(=O)Nc1ccc(cc1)F,0.916321759,1.012439337,0.982150842,0.993464198,13800320,71759260.0,"(1r)-n-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide"
+BRD-K26683192,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,0.664907468,1.04107476,0.985157691,0.987402997,13843894,44498901.0,"1-[[(2r,3r)-10-[(4-fluorophenyl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K17179766,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,1.01659686,1.030939535,0.988484913,1.002786309,14040976,44495574.0,"n-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K99469929,CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccc(cc1)-c1ccccn1)[C@H](C)CO2,1.134225508,0.974672551,1.021298919,0.971820283,14115429,54631408.0,"1-[(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea"
+BRD-K00003143,COc1ccc(c(c1F)F)Oc1cc(c2ncc(n2n1)-c1ccc(c(c1)C)C(=O)NC1CC1)NCCC(F)(F)F,1.569879222,0.986639139,0.694038052,0.57364431,14116351,78320750.0,bay-1217389
+BRD-K79603337,COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(cc3C(=O)N2C)NS(=O)(=O)c2ccc(cc2)Cl)O1,0.993997084,0.98620962,0.99734773,1.043748001,14521837,54654966.0,"2-[(2r,4as,12ar)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-(2-methoxyethyl)acetamide"
+BRD-K11662217,COc1cccc(c1)-c1cn(nn1)CC[C@H]1CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O1,0.853992334,1.010950187,1.003098139,0.988637113,14608671,54640477.0,"2-(dimethylamino)-n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide"
+BRD-K28616707,CCC(=O)N1C[C@]2(C1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)S(=O)(=O)C,0.904730403,1.008491386,1.034099435,0.928740748,14638413,60187204.0,"1-[(1r)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]propan-1-one"
+BRD-K55640612,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,0.910003163,0.96802641,0.971609791,1.016792606,14922950,44496350.0,"1-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea"
+BRD-K40959762,OC[C@@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1)CC(=O)NCCN1CCCCC1,0.868194111,0.962293669,0.977237075,0.990613687,14930865,54646266.0,"2-[(1s,3s,4ar,9as)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[2-(1-piperidinyl)ethyl]acetamide"
+BRD-K20116005,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1cccc2ccccc12,1.226961995,0.707523538,0.921506959,0.984469877,14935200,44503476.0,"1-[(2s,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea"
+BRD-K77170641,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccc(cc1)F,1.147930531,1.102924692,1.031244797,1.064074162,15172046,44490634.0,"n-[(2s,3r)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-fluorobenzenesulfonamide"
+BRD-K70600815,CCCNC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#Cc1cccc(c1)F,1.238834356,1.004000845,0.99245549,1.005411893,15195989,54621043.0,"1-[[(4s,5r)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea"
+BRD-K22302065,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1,1.161053799,1.005426783,0.944934903,1.056710376,15308825,60191700.0,"2-[(3s,6as,8s,10as)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone"
+BRD-K60537194,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)CC1CCCCC1)NC(=O)CCN1CCOCC1,0.968474955,1.026796966,0.990031369,1.032472182,15334305,44487869.0,"n-[(2r,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide"
+BRD-K15172981,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C)NS(=O)(=O)c1cn(cn1)C,1.033405879,0.976185074,1.012869983,0.98023868,15367318,54631552.0,"n-[(4s,7s,8s)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K59401894,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.915738792,1.019282425,1.012830031,1.123114202,15579779,54630005.0,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-4-carboxamide"
+BRD-K57716738,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)-c1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O,1.007751646,0.865667472,1.017530054,1.067016217,15743822,44494250.0,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea"
+BRD-A23152466,CCOC[C@@H](O)CN,0.981542333,1.010711556,1.004657109,1.001840154,15794252,7147035.0,(s)-1-amino-3-ethoxypropan-2-ol
+BRD-K36523807,CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1,0.852439176,1.013977234,0.959868506,1.037739709,16012925,54659378.0,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-methylacetamide"
+BRD-K91575093,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)C,0.900862756,0.954677324,0.985452639,1.04550895,16095200,49843046.0,"n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide"
+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,0.961991401,0.972123366,0.994381422,0.996912318,16109716,44616554.0,"1-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea"
+BRD-K34167515,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,0.903355353,0.92232394,1.005446443,0.951227421,16187369,44503900.0,"1-[[(2r,3s)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K12089436,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)c1ccncc1,1.101401391,0.98795001,0.990695357,0.951021021,16415889,44499630.0,"n-[(2r,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide"
+BRD-K20974492,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)c1ccc(cc1)F,1.441883515,0.966373686,0.985921754,1.010135897,16483258,44500535.0,"n-[[(2s,3r)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K05710256,CC(C)NC(=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NC1Cc2ccccc2C1,0.919456306,0.965895747,0.629273119,1.040550242,16510237,54649884.0,"(3r)-n6-(2,3-dihydro-1h-inden-2-yl)-3-(2-hydroxyethyl)-n2-propan-2-yl-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide"
+BRD-K70237115,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)c1cnccn1,1.21057828,0.985814917,1.036089567,1.008556753,16816035,44495207.0,"n-[(2r,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide"
+BRD-K12007514,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)Cc1ccccc1,1.128006808,0.956106186,1.002462848,1.06306079,17055490,44617914.0,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(2-phenylacetyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide"
+BRD-K08515196,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1cccc(c1)C(=O)O)Br,0.9149303,0.988363658,0.978393986,1.023148858,17097469,54621620.0,"3-[[[(4r,5r)-8-bromo-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K98497014,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1cccs1,1.002531768,0.993794177,1.022101365,0.969973017,17461046,44494795.0,"n-[(2s,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]thiophene-2-sulfonamide"
+BRD-K57217049,CCCNC(=O)N1C[C@]2(CN(C2)S(=O)(=O)c2cccc(c2)OC)c2c(n(c3cc(ccc23)OC)C)[C@@H]1CO,1.212936265,0.983876701,0.991196301,0.856342492,17565107,71759634.0,"(1r)-1-(hydroxymethyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-9-methyl-n-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide"
+BRD-K72685049,OC[C@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1cccc(c1)F,1.17780086,0.965542037,0.991938788,0.969791628,17624708,54647536.0,"2-[(1r,3r,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(3-fluorophenyl)methyl]acetamide"
+BRD-K96435315,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.084222333,1.008897407,1.017024303,0.938032569,17637843,44503830.0,"1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K90278346,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)c1ccccc1,1.061894665,0.985090332,0.993259692,1.058015228,17652777,44619092.0,"n-[(3r,9r,10r)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K32271530,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)c1ccncc1)-c1ccc(cc1)C(=O)N(C)C,0.852226886,1.031053632,1.005712576,1.038392873,17685784,54618555.0,"n-[[(2s,3r)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-4-pyridinecarboxamide"
+BRD-K81235778,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.861760502,0.922905956,0.946995555,0.94153753,17887116,54616032.0,"n-[(3s,9s,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K01020650,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.925802094,0.983381598,0.994613541,0.996378323,17952052,44500989.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K24911990,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(cc3)OC)O[C@H]1CO2,0.933836878,1.072195643,1.007763681,1.005997335,18012110,54654853.0,"2-[(2s,4ar,12ar)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[(4-methoxyphenyl)methyl]acetamide"
+BRD-K27561589,Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CC2)O[C@H]1CO,0.941005883,1.021303701,1.029000291,1.059790075,18272461,54644962.0,"n-(cyclopropylmethyl)-2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide"
+BRD-K80342201,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc2c(c1)OCO2,0.980980729,0.996382803,0.852862597,0.928839373,18338957,44492340.0,"1-[[(2s,3r)-8-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K07164688,CC(C)CC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2)[C@H](C)CO,1.109595218,0.992176186,1.018064613,0.997272397,18481074,54627149.0,"n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
+BRD-K92925327,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)c1c(noc1C)C,0.995712399,1.055250883,1.011173136,0.946979639,18557334,44502854.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K28714324,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)C#Cc1ccncc1,1.193620753,0.68520783,0.936028917,0.931184772,18566956,54618919.0,"n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n,4-dimethylbenzenesulfonamide"
+BRD-K73841740,NCc1nnnn1-c1ccccc1,0.877717438,1.008576819,0.985155394,0.98319933,18804204,2968625.0,(1-phenyltetrazol-5-yl)methanamine
+BRD-K79947405,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,0.960699938,0.867571121,0.916400701,0.933946887,19083652,44619125.0,"n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide"
+BRD-K63060906,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccncc1,1.046496206,0.997149458,1.001050896,1.012739522,19350919,54631171.0,"n-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]pyridine-4-carboxamide"
+BRD-K43223196,O=C1NC(=S)N=C2NNC=C12,0.894837269,0.999877602,1.001327465,0.986792016,19587374,135474990.0,"1,5,6,7-tetrahydro-6-thioxo-4h-pyrazolo[3,4-d]pyrimidin-4-one"
+BRD-K86314716,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@H](C)CO)C2=O,0.901794854,1.008028131,0.969242991,1.017621053,19702018,44497977.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide"
+BRD-K57574377,CC(C)NC(=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,1.036502776,0.939576688,0.991057183,1.040751459,19772688,44497351.0,"1-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea"
+BRD-K20160406,COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(ccc2OC[C@@H]1C)NC(=O)c1ccc(cc1)F)OC,0.903613495,1.034908075,0.98525805,1.070859022,19912523,54634140.0,"4-fluoro-n-[(4s,7s,8s)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide"
+BRD-K81899744,CO[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO,0.987709616,1.025925867,1.019458419,1.05363478,20071033,54649037.0,"1-[(2s,3s)-4-[(2-chlorophenyl)methyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+TERBUTALINE HEMISULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O,1.01693,1.101635281,0.989006434,0.813571236,20117379,657301.0,terbutaline hemisulfate
+BRD-K41828764,CN1C(=O)NC(=O)c2c1ncn2CCN1CCOCC1,0.965564481,1.006231792,1.032795468,1.089035672,20278449,694419.0,"3-methyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione"
+BRD-K33624015,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)Nc1cccc2ccccc12,0.961462136,1.100192888,1.084624296,1.075606752,20302542,44502629.0,"4-[[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K89139078,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,0.794060527,1.016828101,1.034060039,0.928057453,20347171,44506635.0,"n-(2-aminophenyl)-4-[[[(2r,3r)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K54954664,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1C)NC(=O)Nc1cccc(c1)C(F)(F)F,1.081972736,0.90160206,0.696673891,0.958729612,20623873,44537748.0,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(2-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[3-(trifluoromethyl)phenyl]urea"
+BRD-K29578279,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)Cc1ccccc1,1.160038054,0.939639972,0.987133612,1.039023374,21006104,44500858.0,"n-[(3r,9s,10s)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K87253961,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1,0.105621185,0.997393116,0.994493945,1.099348883,21028735,54659888.0,"(3s,6ar,8s,10ar)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K59292924,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,0.934333731,1.03125809,1.0413131,0.982786541,21251474,44502444.0,"1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K27314210,C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,0.997819227,1.005152035,0.987367787,0.950410568,21271716,44617896.0,"n-[(3s,9s,10s)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide"
+BRD-K97105262,OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O,0.997347918,1.032125144,0.989796469,1.046781241,21399845,,
+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,0.763918754,1.00373217,0.981429547,0.957002703,21437105,44619656.0,"4-fluoro-n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K15414454,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)-c1ccncc1,0.846258394,0.991013549,0.978783344,0.937689379,21551237,54627212.0,"(2r)-2-[(4r,5s)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol"
+BRD-K81037234,OC[C@H]1CC[C@@H]2O[C@H](CCc3ccc(cc3)C#Cc3ccccc3)[C@H](C[C@@H]2O1)n1cc(nn1)-c1ccccc1,1.106747249,0.606834991,0.985089094,0.587135089,21719796,60193774.0,"[(2r,3s,4as,6r,8as)-2-[2-[4-(2-phenylethynyl)phenyl]ethyl]-3-(4-phenyltriazol-1-yl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]methanol"
+BRD-A55255456,CC(C)(C)[C@H]1CCc2c(sc3nc(cn23)-c2ccccc2)C1,1.102128498,1.053276334,0.982632471,0.981146115,21789557,7025088.0,"(6s)-6-tert-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole"
+BRD-K71595996,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl,0.909297711,0.974611237,1.001511908,1.015809741,21937114,44501508.0,"4-chloro-n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide"
+BRD-K70201679,CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2c1[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C)C(=O)NCc1ccccc1,0.828400744,0.991313416,0.995484069,0.899008382,22179899,54649365.0,"(3r)-2-[(r)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-n-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
+BRD-K69410368,COc1ccc(cc1)CNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(cc32)NC(=O)NC2CCCC2)[C@H](CO)O1,1.156870092,1.086312591,0.966046758,1.014046995,22436767,54647876.0,"2-[(1s,3s,4ar,9as)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(4-methoxyphenyl)methyl]acetamide"
+BRD-K06252346,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)C,1.027129351,1.024396725,0.960869676,0.982915899,22511788,44500704.0,"n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K95872993,CC(=O)N1[C@@H](CO)[C@H]([C@H]1CNC(=O)CN1CCOCC1)c1ccccc1,1.038056228,0.991581913,0.985889277,0.984364409,22534725,54652179.0,"n-[[(2s,3s,4r)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-morpholin-4-ylacetamide"
+BRD-K92756613,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,0.969122256,0.922096113,0.977459386,0.832995562,22685343,44502097.0,"n-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide"
+BRD-K48820966,S=C1NCN(CN1)Cc1ccncc1,0.963581555,1.035914444,0.989332267,1.034962731,22783429,2824039.0,"5-(pyridin-4-ylmethyl)-1,3,5-triazinane-2-thione"
+BRD-K25538169,OC[C@@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Cc1ccncc1)CC(=O)NCc1cc(ccc1F)F,0.995204767,0.995738771,1.011505727,0.96852026,22825872,54647192.0,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(2,5-difluorophenyl)methyl]acetamide"
+BRD-K49519144,N[C@]1(CS(=O)(=O)[C@H]2[C@@H]([C@H]21)C(=O)O)C(=O)O,0.984852001,1.035174716,0.98006885,1.002536649,22920402,9834591.0,ly404039
+BRD-K66885080,CCOC(=O)CNC1=NNC(=O)NC1=O,0.941509688,1.027901893,1.021443357,1.046384906,23070355,1241433.0,"ethyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]acetate"
+BRD-K37049452,OCc1ncc[nH]1,1.03086061,0.990166198,0.971922206,0.970259083,23079512,566830.0,1h-imidazole-2-methanol
+BRD-K49268212,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1cccc(c1)C(=O)O,1.076334841,1.025428799,1.014460734,0.910760472,23162731,46903286.0,"3-[[[(10r,11r)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K27086518,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)C1CC1,1.02439313,0.895021006,1.011366696,0.992068102,23251234,44485861.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide"
+BRD-K27621887,COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(c3ccccc23)C)C(=O)N(C[C@H]1C)[C@@H](C)CO,1.087953684,1.031440507,0.935762298,0.968900059,23322831,56835289.0,"1-[[(10r,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea"
+BRD-K06591894,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1ccccc1F)C#CCN(C)C,1.019057539,1.048961382,0.990849218,0.991613709,23442263,54625206.0,"n-[[(4s,5r)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-fluoro-n-methylbenzamide"
+BRD-K75043628,O=S1(=O)CCOCC1,0.975105317,0.953206638,0.990520008,0.942205973,23565485,7878.0,"1,4-oxathiane, 4,4-dioxide"
+BRD-K43979356,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)NCC=C)c2cc(ccc21)C#CC1=CCCCC1,1.027391168,0.993344366,1.033682638,0.983571699,23922091,6730983.0,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate"
+BRD-K94511693,COc1ccc(cc1)CN(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.527116285,0.185448689,0.178494475,0.881909121,24230368,44486877.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K46494336,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,1.147563951,1.000603465,0.987131302,1.042938301,24280303,44503364.0,"3-(4-fluorophenyl)-1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K64509251,OCCN(Cc1ccccc1)C(=O)C[C@H](CC=C)C(=O)NC[C@H](OC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F)c1ccccc1,1.374913899,0.550643769,0.197050743,0.822884089,24287203,,
+BRD-K51328880,N[C@]1(C[C@H](C1)C(=O)O)C(=O)O,0.872341852,1.027982432,1.043126928,0.952072932,24422435,,
+BRD-K78927813,CCS(=O)(=O)N1C[C@]2(CN(C2)C(=O)Nc2ccc3c(c2)OCO3)c2c(n(c3cc(ccc23)OC)C)[C@@H]1CO,1.082934935,1.018968216,1.02316528,0.936621313,24437961,,
+BRD-K94366949,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,1.091929008,0.96513918,0.986338526,1.017982844,24468489,44620278.0,"1-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K01827302,C[C@H]1O[C@@H](C[C@@H]1O)C[N+](C)(C)C,0.919098156,0.990097404,1.021209192,0.858460209,24473654,11149468.0,"[(2s,4s,5r)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium"
+BRD-K66480997,OC(=O)C1=CCNCC1,1.01073004,1.006095304,1.002879526,0.948890246,24562110,3765.0,isoguvacine
+BRD-K52876244,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)c1ccncc1,1.210754103,0.989581735,1.007217325,1.03339755,24711233,44502609.0,"n-[(2r,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide"
+BRD-K89787412,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccc(cc1)C,1.175027849,1.018708027,1.044541449,1.020425617,24965142,44495622.0,"n-[(2r,3r)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide"
+BRD-K20914794,C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2)[C@@H](C)CO,0.959743218,0.982888561,0.978879755,1.021917357,24969596,54630289.0,"(2s,3r)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one"
+BRD-K10656995,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)c1ccncc1,0.894884025,1.011490908,0.992624635,0.929065776,25015093,44619557.0,"n-[(3s,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide"
+BRD-K32152603,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,0.968877473,0.855375151,1.009317126,0.981790486,25198017,44617868.0,"4-fluoro-n-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K62845408,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,0.979173379,0.966565626,1.006181337,0.971160776,25297651,44617163.0,"1-[(3s,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea"
+BRD-K00546566,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1cccc2ccccc12,1.040655334,1.033674956,1.00275709,1.010747976,25346480,44488268.0,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea"
+BRD-K09516330,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,0.931103766,1.023408594,1.005296771,1.063408947,25377304,44499428.0,"4-fluoro-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide"
+BRD-K34781184,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.257034266,0.858338847,0.971594483,1.037370111,25414998,54645913.0,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K88314643,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)CCN1CCOCC1,0.92235139,1.108181552,1.035246882,0.952527157,25521438,44483618.0,"n-[(2r,3s)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide"
+BRD-K66862352,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)c1ccc(cc1)Cl,0.877152377,0.911231828,1.005070546,1.004305319,25581484,44617380.0,"4-chloro-n-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K05419839,OC[C@H]1O[C@H](CC(=O)NCc2ccc(c(c2)Cl)Cl)C=C[C@H]1NS(=O)(=O)c1ccc(cc1)F,0.928929092,0.956468829,1.019857523,1.019249204,25623905,54643051.0,"n-[(3,4-dichlorophenyl)methyl]-2-[(2s,3r,6r)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetamide"
+BRD-K85007233,OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)CN1CCOCC1,1.056771823,1.006144994,0.983044805,1.034984127,25640021,54645329.0,"n-[2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide"
+BRD-K63219622,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.8448123,1.020598054,0.992191796,1.004466023,26054286,44493129.0,"n-[(3s,9s,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide"
+BRD-K27814277,OC(=O)CCC(=O)Nc1ccccn1,0.857832648,1.012226695,1.005888215,0.94085212,26141200,675093.0,4-oxo-4-(pyridin-2-ylamino)butanoic acid
+BRD-K76427066,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)c1cccs1,1.071443968,0.891842739,1.004487645,1.016719981,26203014,44202468.0,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K99128867,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)NC1CCCCC1,1.111532556,0.931711242,0.989420701,0.964604802,26246016,56835336.0,"3-cyclohexyl-1-[[(10s,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea"
+BRD-K12522810,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)NC1CCCCC1,1.11206596,1.023868537,0.999497613,0.989032807,26271417,54615989.0,"n-[[(3s,9s,10r)-16-(cyclohexylcarbamoylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-n-methylbutanamide"
+BRD-K25674966,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCOCC1)C1=CCCC1,1.079389981,1.007592111,0.997918103,0.981724169,26287907,54630641.0,"n-[[(4r,5s)-8-(cyclopenten-1-yl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyloxane-4-carboxamide"
+BRD-K98431950,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)NC1CCCC1)-c1cccnc1,0.990363132,1.077793102,0.985927806,1.02410747,26358975,54619006.0,"3-cyclopentyl-1-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K77772642,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,1.106813311,1.006879325,1.017052885,1.105115526,26524561,44493197.0,"3-(1,3-benzodioxol-5-yl)-1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K21287648,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)c1cn(cn1)C,1.07183032,1.002234549,0.988199083,1.029564459,26834939,44497296.0,"n-[(3r,9s,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K44864058,CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,1.115033856,0.971745966,0.994553671,1.025192498,27095805,54641017.0,"n-[3-(dimethylamino)propyl]-2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
+BRD-K15217198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)C)-c1ccccc1F,1.10578619,0.994996773,1.003623538,1.048886435,27208895,54621406.0,"n-[[(4r,5s)-8-(2-fluorophenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylmethanesulfonamide"
+BRD-K99533546,NC(=S)Nc1ccc(cc1)S(=O)(=O)N,1.056264791,1.06955762,1.034251145,1.048457095,27565067,716519.0,(4-sulfamoylphenyl)thiourea
+BRD-K27558213,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CCOCC1)-c1cccc(c1)C#N,0.952287233,0.99291297,0.979860742,1.026416142,27600405,54618787.0,"n-[[(2r,3r)-8-(3-cyanophenyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-4-oxanecarboxamide"
+BRD-K29112754,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cc1ccccc1,1.156013398,1.072121382,1.025347162,1.043660855,27912967,44503489.0,"n-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide"
+BRD-K94111269,C1CN(CCN1)CCn1ccnc1,0.91035941,1.060993282,1.029579967,0.891934538,28083636,2759349.0,1-(2-imidazol-1-yl-ethyl)-piperazine
+BRD-K72950013,Clc1ccc(cc1)CNC(=O)C[C@@H]1C/C=C/C[C@H](Cc2ccccc2)C(=O)N[C@@H](COC1=O)c1ccccc1,1.05021359,0.875502461,1.014512538,1.030470768,28109355,123393425.0,"2-[(3r,6r,11s)-6-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-n-[(4-chlorophenyl)methyl]acetamide"
+BRD-K15933387,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,0.880774228,0.955662096,0.990167304,0.998862509,28247417,44494784.0,"3-(4-fluorophenyl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K72913973,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CCOCC1)C#CC1(O)CCCC1,0.933629768,1.013105272,1.016929849,0.984862895,28262043,54618183.0,"n-[[(2r,3s)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-4-oxanecarboxamide"
+BRD-K01539381,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)-c1nccs1,0.963877754,1.014472801,0.97566909,1.05016069,28494528,44491367.0,"n-[(2s,3r)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-K22616846,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2,1.061807126,0.791659867,1.019839624,0.728753202,28718701,44504760.0,"1-(1,3-benzodioxol-5-yl)-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+BRD-K91427502,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@@H](C)CO,1.010827502,0.930466029,1.042078754,0.966459781,28845921,44497241.0,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea"
+BRD-A96879851,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1)O2)[C@H](C)CO,1.017341073,0.979592483,0.984979005,1.01499227,29048072,,
+BRD-K96112898,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1cccc3ccccc13)[C@@H](C)CN([C@@H](C)CO)C2=O,0.899744532,1.069234413,1.01524426,0.987088305,29184514,44495245.0,"1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K97295164,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)NC1CCCCC1,1.147400305,0.855343845,0.975892722,0.950413521,29237684,44617658.0,"1-cyclohexyl-3-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K53070394,COCc1cn(nn1)CC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1,0.98029591,0.983380027,0.98691335,1.013220212,29344044,54642065.0,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide"
+BRD-K01824976,COc1ccc(cc1)C[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)n1cnc2c(ncnc12)N(C)C,0.120736694,0.087408344,0.488627008,0.067418813,29486402,40469853.0,"(2s)-2-amino-n-[(2s,3s,4r,5s)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide"
+BRD-K98436191,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CN(Cc2ccccc2F)C1)S(=O)(=O)c1cn(cn1)C,1.070075397,0.971007284,0.998757831,0.95348237,29506974,,
+BRD-K64645183,OC[C@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)N1CCc2ccccc2C1,1.030422217,0.97011491,0.978233756,0.890579529,29793818,54645832.0,"1-[(1r,3r,4as,9ar)-3-[2-(3,4-dihydro-1h-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K49032942,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2)C#Cc1ccccc1F,1.185035009,0.96123944,1.04494053,1.045493153,29862125,54623540.0,"n-[[(2s,3s)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
+QUININE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,0.993865,0.99203103,1.028404323,0.800285469,30045747,1065.0,"cinchonan-9-ol, 6'-methoxy-, (8alpha,9r)-"
+BRD-K33481868,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)C1CC1,0.963796296,1.02483749,0.981516556,0.935580046,30108355,44504980.0,"n-[[(8r,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methylcyclopropanecarboxamide"
+BRD-K29120026,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,1.055139327,0.998975878,0.939450224,0.948367667,30175959,44616635.0,"n-[[(3s,9r,10r)-16-(dimethylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylmethanesulfonamide"
+BRD-K30808435,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)C1CC1,0.911953452,1.076597007,0.986586835,1.066717814,30218872,44618608.0,"4-[[[(2s,3s)-9-(cyclopropanecarbonylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid"
+CITRULLINE,NC(=O)NCCCC(N)C(=O)O,0.995425,1.152389092,0.999990656,1.032052594,30257331,833.0,"citrulline, (+/-)-"
+BRD-K27537772,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,0.885309701,1.044715422,0.989395522,1.039130169,30346086,54614493.0,"n-[(2r,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K03071926,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1cccc2ccccc12,0.959437246,1.044729307,0.998467934,1.028931495,30388344,44485936.0,"1-[(2s,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea"
+BRD-K68690198,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)NC1CCCCC1,1.759385736,0.888171611,0.988209809,1.051486921,30487651,54631247.0,"1-cyclohexyl-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea"
+BRD-K98191014,OC(=O)CN(CCc1ccccc1)CC(=O)O,0.943730173,1.014132649,0.988959328,0.995867888,30621452,771651.0,n-(2-phenylethyl)iminodiacetic acid
+BRD-K51057350,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)C#CC1(O)CCCC1,1.048612074,0.996850018,0.975514169,0.894757481,30640227,54629873.0,"4-fluoro-n-[[(2r,3r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K52854560,CCC(=O)N[C@H]1C=C[C@@H](CC(=O)OC)O[C@H]1CO,1.010983398,1.038713191,0.978298408,1.010844173,30689300,54639362.0,"2-[(2r,3s,6r)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2h-pyran-6-yl]acetic acid methyl ester"
+BRD-K18571495,COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2CN3C(=O)C=CC=C3[C@H]1N2S(=O)(=O)c1ccccc1C,1.000509708,1.058300758,1.00974825,1.039087672,30763549,54596123.0,"(1s,9r,10r,11r)-10-(hydroxymethyl)-n-(2-methoxyethyl)-12-(2-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
+BRD-K70703238,OC1(CCNCC1)c1cccnc1,1.105562529,0.986482109,0.993591089,1.065889992,30813947,4989167.0,4-(pyridin-3-yl)piperidin-4-ol
+BRD-K57217209,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C)NS(=O)(=O)c1ccccc1,1.034450146,0.991312323,0.981256479,0.984988527,30854776,54635730.0,"(4s,7s,8s)-14-(benzenesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
+BRD-K60940975,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)CC1CCOCC1)CC(=O)N1CCOCC1,1.199686905,1.080227743,1.000114017,1.038081747,31080463,54659673.0,"2-[(3s,6ar,8s,10ar)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone"
+BRD-K71971474,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,1.019437305,0.993425817,0.992690558,0.955822223,31197301,44485862.0,"1-[[(2r,3r)-8-(cyclohexylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K25424659,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)CCC(F)(F)F,1.240370844,1.01144841,0.996087948,1.150971115,31275937,44502327.0,"4,4,4-trifluoro-n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+BRD-K69557407,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,1.078238998,0.970973986,0.999721924,0.995712718,31282581,44501010.0,"n-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K87151513,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.258723856,0.13061334,0.643485778,0.461435889,31326494,44500496.0,"1-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K58677290,COc1ccc(cc1)CN1C[C@]2(CN(C2)C(=O)C2CCOCC2)c2c(n(c3cc(ccc23)OC)C)[C@H]1CO,0.915611562,1.008868055,1.010491713,0.947189381,31396061,,
+BRD-K73152394,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1cccs1,0.902116365,0.997882539,0.985243261,1.057272086,31673070,54614386.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide"
+BRD-K76873878,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)c1cn(cn1)C,1.022563776,1.009415851,1.035288109,1.068759218,31715749,44497580.0,"1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-10-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K72183943,OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2F)CC[C@H]1NC(=O)CN1CCOCC1,1.068418428,0.976742441,0.999344171,0.98787513,31744137,54639366.0,"n-[(2s,3r,6s)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide"
+BRD-K16046246,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)c1ccncc1,1.06149315,0.957150145,1.047630072,0.998491546,31790217,44489706.0,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide"
+BRD-K96886877,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,1.058682322,0.991422421,0.992437736,0.93868481,31907702,54627175.0,"3-[(2s,3s)-2-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-8-yl]-n,n-dimethylbenzamide"
+BRD-K63322895,Cc1cc2c(cc1C)CSC(SC2)c1ccccc1,0.998272643,1.030155319,0.996194971,0.887485472,31957884,694094.0,"7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine"
+BRD-K39826525,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,1.068173627,1.048917091,1.028310832,1.07444405,31981207,44619197.0,"1-[[(3r,9r,10r)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K74517103,COCCN1C(=NN)Nc2ccsc2C1=O,1.041566184,1.03744039,1.019912372,0.946973516,31984618,6624601.0,"2-hydrazinyl-3-(2-methoxyethyl)-3h,4h-thieno[3,2-d]pyrimidin-4-one"
+BRD-K05779307,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)NCCO,1.121664579,0.995816779,1.032775705,1.022039056,32017356,44201545.0,4-o-tert-butyl 1-o-[(2r)-2-[[(2r)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-(1h-indol-3-yl)propyl] (2s)-2-prop-2-enylbutanedioate
+BRD-K61032945,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)c1c(noc1C)C,0.930451316,0.928628157,1.006734267,1.06656625,32099405,54615565.0,"1-[[(3s,9s,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+FINASTERIDE,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,1.0615,1.003398397,1.014569214,0.737267867,32267263,3350.0,"n-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxamide"
+BRD-K70949127,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1,0.893952088,0.959245487,0.980736974,1.017970665,32345943,54659574.0,"2-[(3r,6ar,8r,10ar)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone"
+BRD-K97615842,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccccc1,0.839958169,0.105916243,0.372638536,0.859290821,32347359,44502104.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea"
+BRD-K18852829,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)CC1CC1)C(=O)CN1CCOCC1,1.000146583,0.967879487,1.03469469,1.017528582,32449864,60192433.0,"2-cyclopropyl-1-[(1s)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-morpholin-4-ylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone"
+BRD-K22420960,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCCC1,1.245259176,1.008979188,0.998110706,1.014146352,32571085,54619119.0,"n-[[(2r,3s)-8-(2-cyclohexylethynyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-(2-pyridinyl)acetamide"
+HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,0.895825,1.211411453,1.015681185,1.063727642,32743004,790.0,cid 790
+BRD-K74375067,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Cn1cnnn1,1.03189722,0.986995002,0.967958119,1.004823718,32753370,44492364.0,"n-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K40733000,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1,1.083267426,0.97658361,1.001072045,0.986003109,32777493,54638207.0,"1-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K27757961,CN(C)C(=O)CCC(=O)N1C[C@H]2C[C@@H]1CN2,1.076749672,0.982285757,1.03949374,0.930392881,32964324,134689992.0,"4-[(1r,4r)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-n,n-dimethyl-4-oxobutanamide"
+BRD-K73946400,C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.882152816,1.051925421,1.022236765,0.991309962,32985927,44616586.0,"4-(dimethylamino)-n-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+BRD-K45465877,COCCNC(=O)CCC(=O)NN=C1N=C2C=CC=CC2=C2N=C(C)NN12,0.953631605,1.070430563,0.978171232,1.028139906,33101688,,
+BRD-K42723323,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)C,1.034068719,1.052229743,0.983579242,0.989786095,33118636,44202573.0,"n-[(2s,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]methanesulfonamide"
+BRD-K50450194,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)NC(=O)CCCN(C)C,1.017451989,1.014737934,0.996482091,0.980467636,33230403,45480105.0,"4-(dimethylamino)-n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+BRD-K32605311,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.973854268,0.904795194,0.999156754,0.977903851,33408173,44617432.0,"n-[(3s,9s,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K57914205,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccccc1)C#CC(C)(C)O,1.001187922,1.001932431,1.003978085,1.031449234,33926745,54628100.0,"4-[(4r,5s)-5-[[benzyl(methyl)amino]methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol"
+BRD-K56598142,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)CCN1CCOCC1,0.802937081,1.061981137,1.02602901,1.052005339,33988026,44202506.0,"n-[(2s,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide"
+HETEROPEUCENIN METHYL ETHER,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,1.434,1.156720331,1.020463596,0.856029077,34013605,4643333.0,"heteropeucenin, methyl ether"
+BRD-K93272967,CN(C)CCOc1ccc(cn1)C#N,0.926358234,1.02267262,1.011872913,0.981001566,34282869,18416274.0,6-[2-(dimethylamino)ethoxy]pyridine-3-carbonitrile
+CLOPERASTINE HYDROCHLORIDE,Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.893025,0.658528483,1.019650637,0.541679392,34426411,161104.0,cloperastine hydrochloride
+BRD-K30121591,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)Nc1cccc2ccccc12,1.055187817,0.978019642,0.972130835,1.009278835,34436345,54616326.0,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-K30730799,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Cn1cnnn1,0.959701157,1.078925601,1.051939332,0.896182835,34474145,44491856.0,"n-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K97906252,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cc1cn(c2ccccc12)C,0.991779226,1.015257312,1.027584081,1.024590211,34500832,44506639.0,"n-(2-aminophenyl)-4-[[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-9-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K16202492,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)C1CCOCC1,1.056792113,1.08775105,0.997213424,1.05697123,34523738,44498469.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]oxane-4-carboxamide"
+BRD-K89760992,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)Cc1ccccc1,1.065031085,0.950925422,1.009354833,1.01867054,34524454,54615787.0,"n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K65763571,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,1.241687043,1.000903275,1.034544343,0.92886355,34559671,54649221.0,"3-chloro-n-[(2s,3r)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-n-[(2r)-1-hydroxypropan-2-yl]benzenesulfonamide"
+BRD-K24904775,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)Nc1ccc(cc1)F,0.898162965,0.923867376,0.996882769,1.026152687,34654290,44497189.0,"1-(4-fluorophenyl)-3-[(3r,9s,10s)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K11706515,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)C,0.994212821,0.982620826,1.02063113,0.974483301,34701051,44488121.0,"n-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K71671191,COc1ccc(cc1)CN(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)c1cc(nn1C)C,0.932843385,1.074324191,0.990608077,1.050554649,34835843,44484410.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+BRD-K46085646,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#CCN(C)C,0.871940566,0.982297512,0.986199597,0.957422615,34867733,54619307.0,"1-[[(2r,3r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K11474846,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1ccc(cc1)F,1.077638143,1.054721229,0.985404414,0.990259241,34938595,44246551.0,"4-fluoro-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide"
+BRD-K02563341,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2)[C@@H](C)CO,1.036348536,0.987527289,1.002334258,0.925141666,35269341,54627158.0,"2-(dimethylamino)-n-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide"
+BRD-K44094504,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.945943767,1.024599219,1.014174571,1.015119521,35359627,44617863.0,"1-[(3s,9r,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea"
+BRD-K97974334,ONC(=O)CCCCCNC(=O)OC[C@@]12Oc3ccccc3[C@H]([C@H]2COC(=O)c2ccccc2)N2C(=O)CSC2=N1,1.169583106,1.078832046,1.04314537,0.880603431,35390699,,
+BRD-K29799800,CN(C)CCN1CCN(C)C2(CCN(CC2)C(=O)c2ccn[nH]2)C1=O,0.893503451,1.014737456,1.019236851,1.073974937,35430403,97398701.0,"4-[2-(dimethylamino)ethyl]-1-methyl-9-(1h-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one"
+BRD-K14384641,OCCN(Cc1ccccc1)C(=O)C[C@@H]1CC=CCC[C@H](Cc2ccc(cc2)F)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O,1.152757626,0.884983588,0.990800305,0.988337488,35483676,,
+BRD-K50476002,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Cc1cn(c2ccccc12)C,1.064774381,0.925083097,0.993065726,0.98622596,35500171,44487897.0,"n-[(2s,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide"
+BRD-K81980980,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)c1cn(cn1)C)NC(=O)CC(F)(F)F,0.919079804,1.034488704,1.014859375,0.997174602,35509437,54636742.0,"3,3,3-trifluoro-n-[(4r,7r,8r)-8-methoxy-4,7,10-trimethyl-5-(1-methylimidazol-4-yl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide"
+BRD-K53031593,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)F)OCCCC[C@@H](C)O2)[C@H](C)CO,0.994935626,0.987050603,0.992648726,0.985096499,35648659,44502657.0,"3-(4-fluorophenyl)-1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1,1.02265,1.009393601,0.990926092,1.236823385,35689504,11079.0,naphazoline hydrochloride
+BRD-K13182717,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cccs1,1.090986544,1.015408982,1.048285759,0.961551849,35834892,44484417.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]thiophene-2-sulfonamide"
+BRD-A06424204,CN(CC[C@@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=CC(=NC1=O)N)C(=N)N,0.970756814,0.91924128,1.003063104,1.019227292,35859541,25078184.0,cytovirin
+BRD-K24089267,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1c(noc1C)C,1.083488127,1.045098276,1.027193951,0.879745874,35874528,44499348.0,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea"
+ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,1.0317,1.035194683,1.009990725,1.218971136,35916771,2083.0,albuterol
+BRD-K31538032,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F,0.919891952,1.068916285,1.019077396,1.06501177,36100830,44488155.0,"1-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea"
+BRD-K47409578,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)Nc1c(noc1C)C,1.061478125,1.010664929,1.012021776,1.029621913,36274946,54616678.0,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K89899679,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,0.910398147,1.072307001,0.966208513,1.045570285,36460702,44494060.0,"1-[[(2r,3s)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K51939792,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)CCCN(C)C,0.918836829,1.043946832,0.979854859,1.013003596,36481227,44493397.0,"n-[(2r,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide"
+BRD-K84437320,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)c1ccncc1,0.898221071,0.88481445,1.010003706,0.962901213,36717938,44499216.0,"n-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide"
+BRD-K88763194,OC[C@H]1O[C@H](CC(=O)N2CCC(CC2)Cc2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(cc1)F,1.047327973,0.993622448,0.988005916,1.009532357,36722366,54643645.0,"n-[(2s,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide"
+BRD-K58189934,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)NC1CCCCC1,1.08128023,1.241392277,0.982668968,1.035812008,36783686,44616626.0,"1-[(3s,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea"
+"7-OXOCALLITRISIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.3656,1.080071988,1.014301965,1.063263602,36843435,620189.0,"7-oxodehydroabietic acid, methyl ester"
+BRD-K39402962,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)F,0.876944608,0.159176828,0.336143128,0.825295081,36872314,44502025.0,"1-(4-fluorophenyl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+BRD-K53308995,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)Nc1ccc(cc1)C(F)(F)F,0.962223044,0.938443531,0.984882274,0.982980837,36899049,44616913.0,"1-[(3s,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K07891053,Nc1ccn2ccnc2c1,0.876692022,1.048361983,1.000220527,1.066081781,37062164,45087541.0,"imidazo[1,2-a]pyridin-7-amine"
+BRD-K67997785,CCCN(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,0.495467605,0.916809871,1.028939829,0.944941182,37177761,44618783.0,"1-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K46238278,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)Nc1ccccc1,1.126886453,1.120666716,1.047863603,1.000736999,37205573,44494646.0,"1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(phenylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K26226709,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)-n1cccn1,1.025783155,1.016567085,0.994637686,1.018006862,37212041,44486347.0,"n-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methyl-4-pyrazol-1-ylbenzenesulfonamide"
+BRD-K48305905,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1cn(cn1)C,0.950196329,1.012462881,0.995144576,1.030229182,37347369,44202042.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K33054146,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.024379225,1.021006359,1.029919575,0.872434114,37382027,54637732.0,"3-(1,3-benzodioxol-5-yl)-1-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea"
+BRD-A48162106,O=C1C=C[C@@H]2C3C=CC([C@@H]2[C@]21CO2)[C@@]1(CO1)C3=O,0.928313755,0.927377321,1.011496771,0.904717008,37556250,,
+BRD-K69827766,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,1.281340482,1.022136515,0.995470083,1.069999436,37668226,54618216.0,"1-[[(2s,3s)-8-(4-cyanophenyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K08066428,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1)C1=CCCCC1,0.857148697,1.057771245,0.976033057,0.988357338,37765800,54620425.0,"n-[[(2s,3r)-8-(cyclohexen-1-yl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide"
+BRD-K39420624,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(C[C@]13CCN(CC1)C(=O)Nc1ccc(cc1)F)C(=O)c1ccc(cc1)F,1.73529192,1.017412115,1.035042717,1.092093008,37880250,60184104.0,"(1r)-2-(4-fluorobenzoyl)-n-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide"
+BRD-K60861976,CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)Br)C(=O)NC1CCCCC1,0.857801926,1.004363077,0.993691528,1.050863346,38092758,54649888.0,"(3r)-4-(3-bromophenyl)-2-[(r)-tert-butylsulfinyl]-n-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
+BRD-K04065956,COc1ccc(cc1)CCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c1ccc(cc1I)CO)Sc1ccc(cc1)C,1.196902831,0.996252942,0.985931458,0.756846875,38192485,23947023.0,"(2r,3r)-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-n-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide"
+BRD-K68216590,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)C#Cc1ccncc1,1.123919937,0.79170173,0.997756988,0.962762741,38316775,54618906.0,"3-(1,3-benzodioxol-5-yl)-1-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+MADECASSIC ACID,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,0.95653,1.057761736,1.000927719,1.05543532,38367340,258809.0,"2,3,6,23-tetrahydroxyurs-12-en-28-oic acid"
+BRD-K39473226,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)CCCN(C)C,0.885792145,1.142121882,1.001021352,1.016612506,38398468,44492013.0,"4-(dimethylamino)-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-A89735385,OC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O,0.956875877,1.014542845,1.007937182,0.957149605,38496373,166776.0,"(endo,exo)-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid"
+BRD-K28085823,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)c1cc(cc(c1)Cl)Cl,0.763100461,0.741006274,0.8517854,0.914409861,38627166,60183969.0,"3,5-dichloro-n-[[(10s,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n-methylbenzamide"
+BRD-K50659560,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.12723925,1.048672745,0.973196777,0.945478504,38677117,44508021.0,"n'-(2-aminophenyl)-n-[(2r,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K12979078,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC=C(C3=O)c2ccc(cc2)O)[C@H](O)[C@@H](O)[C@@H]1O,0.966483994,0.99772049,1.017363518,0.997360809,38737069,107971.0,daidzin
+BRD-K58353714,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)-c1ccccc1,0.929154303,0.93228348,0.984197074,0.996175842,38887040,60183927.0,"1-[[(10s,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-(4-phenylphenyl)urea"
+PATULIN,O=C1C=C2C(=CCOC2O)O1,0.17763,0.215029659,0.038710972,0.232738393,39011149,4696.0,patulin
+BRD-K03116727,CCOC(=O)CSC1=NC(=O)C=C(C)N1,1.119113766,0.999374021,1.012850194,0.955408609,39029252,135458999.0,"ethyl 2-((1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio)acetate"
+BRD-K18409702,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)CCN1CCOCC1,1.002229498,0.98225794,0.993953991,0.948917821,39079206,44489952.0,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide"
+BRD-K25354135,CC(C)[C@@H]1NC[C@@H]2CCCN2C1=O,1.030964229,1.106650082,0.971372221,0.960138504,39107849,,
+BRD-K76337452,NC1CCSCC1,0.944394733,1.017257346,1.008155091,1.00473948,39283803,418807.0,tetrahydrothiopyran-4-ylamine
+BRD-K00925799,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,0.857982929,1.032892073,1.024345244,0.931461648,39307739,54623369.0,"n-[[(2s,3r)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide"
+BRD-K38033517,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccncc1,0.953979373,1.002659941,0.987852453,1.058437822,39375602,54623639.0,"n-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
+BRD-K23684348,C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)C1=O,0.800157085,1.040298267,0.706306112,1.011931099,39378524,747595.0,"5-(furan-2-ylmethylidene)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione"
+BRD-K21174023,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)CCC(F)(F)F,1.255700269,0.889711768,1.025794852,0.922712342,39485827,44484269.0,"4,4,4-trifluoro-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide"
+BRD-K60281098,CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(cc1)CO)Sc1ccc(cc1)C,1.212799426,1.003206217,1.014165365,0.912277716,39602868,23777628.0,"(2r,3r)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-n-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide"
+BRD-K50395925,O=C1OCc2cc(ccc21)-n1cnnn1,1.049273231,1.053261638,0.999190421,0.98660258,39626046,676256.0,"5-(1,2,3,4-tetraazolyl)-3-hydroisobenzofuran-1-one"
+BRD-K75405605,OC[C@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1cccnc1,0.989177607,1.009895725,1.012188804,1.039487014,39720765,54646621.0,"n-[(1r,3s,4as,9ar)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K01744215,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,0.864756019,1.026811103,0.988299515,1.008400913,39738076,44501403.0,"3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-K11997816,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)CCCN(C)C,0.905911756,0.998101297,0.994170517,0.98196549,39806963,44616690.0,"4-(dimethylamino)-n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-K20717623,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,0.986532192,1.011750826,1.045189445,1.019498211,39825930,54636540.0,"2,2,2-trifluoro-n-[(4s,7r,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide"
+BRD-K11899941,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)c1ccc(cc1)Cl,1.047517614,1.077237276,1.001641248,0.996900467,39871328,44492463.0,"n-[[(2r,3r)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-A89934675,OCCCCCN1[C@@H]2C(=O)N(CC=C[C@@]32O[C@@H]2C=CCCOC(=O)[C@@H]2[C@H]3C1=O)c1ccc2ccccc2c1,1.249480241,1.042611436,0.978098232,0.949590031,39936792,,
+BRD-A77293514,Cc1ccc(cc1)NC(=O)C[C@H]1NCCNC1=O,1.038396359,1.050010534,1.023243177,0.892638938,39992623,941045.0,n-(4-methylphenyl)-2-[(2r)-3-oxopiperazin-2-yl]acetamide
+BRD-K19590105,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cccs1,0.912263251,1.155100537,0.969346735,1.012098715,40061282,44499799.0,"1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K07958147,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)c1ccccc1,1.023036721,0.989865385,0.981028722,1.015400526,40255337,44498191.0,"n-[[(3r,9s,10r)-16-(benzenesulfonamido)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K48920081,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F,0.929000077,0.981221858,1.010903924,1.03170748,40284359,60185763.0,"(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
+BRD-K42767609,CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c1cccnc1,0.10789854,0.073143346,0.228343202,1.028797602,40289685,1765484.0,"1-ethyl-6-methyl-3-(pyridin-3-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1h,6h)-dione"
+BRD-K75193635,COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CCC(C)C,1.402829213,1.022997424,1.049160776,0.965784638,40396262,54626727.0,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide"
+BRD-A51492446,CN1C(=C)[C@H]2C[C@H]3[C@H]4[C@@H]([C@H]5CO[C@H]([C@H]6CCCN6S(=O)(=O)c6ccccc6[N+](=O)[O-])C5=C3C[C@@H]2C1=O)C(=O)N(C)C4=O,0.877649995,1.005620559,1.027225521,0.903875811,40427621,,
+BRD-K34234386,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)C(F)(F)F)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.836015024,0.788179171,1.020008695,0.964100511,40493996,54615805.0,"1-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea"
+BRD-K68630394,C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.674243825,1.046736843,1.007176681,0.942266165,40497467,44616955.0,"1-[(3r,9s,10s)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+BRD-K28113632,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc1cccnc1,1.006988419,0.982895449,0.991274528,1.029365692,40712407,54636448.0,"2-methoxy-n-[(4r,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide"
+BRD-K73072369,COc1ccc(cc1)S(=O)(=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,1.43965337,1.0643118,0.963703306,1.102172996,40750779,54616336.0,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-A22262390,C[C@@H](Oc1ccccc1Cl)c1nc2ccc(cc2[nH]1)Cl,0.170516127,0.99286447,1.002869866,0.996002966,41179395,51662854.0,6-chloro-2-[(1r)-1-(2-chlorophenoxy)ethyl]-1h-benzimidazole
+CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1N=C1NCCN1,1.02715,0.989512727,1.006469824,0.922897881,41402478,20179.0,clonidine hydrochloride
+BRD-K60307290,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.023733665,0.982061222,1.048496294,1.036149816,41478555,44619508.0,"n-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide"
+BRD-K36529613,CC(C)NCCCn1c(nc2c(ncnc12)N)Sc1cc2c(cc1I)OCO2,0.936030518,0.229398179,0.991617745,0.162931739,41521358,9549213.0,pu-h71
+BRD-K48176708,OC[C@@H]1[C@H]2CN3C(=O)C(=CC=C3[C@H]2N[C@H]1C(=O)N1CCOCC1)c1ccc(cc1)F,1.005823477,0.93981011,1.006175428,1.012361468,41686182,54662992.0,"(2r,3r,3as,9bs)-7-(4-fluorophenyl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one"
+BRD-K05178506,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCc1ccncn1,0.905225118,1.013977805,0.996479558,1.021202006,41702726,,
+BRD-K93086630,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)CCCN(C)C,1.097011965,1.049928149,1.037458475,1.044220163,41703166,44492152.0,"n-[(2s,3s)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide"
+BRD-K84559549,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C,0.955989424,0.947465926,1.013798499,0.927303262,41753048,54631225.0,"1-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-A20106178,Nc1ncnc2n(cnc12)[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O,0.873912753,0.993904963,1.043778576,0.987639646,41761722,12163612.0,"[[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
+BRD-K06373081,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)CCCN(C)C,0.919868127,0.352244131,1.011633628,1.039663484,41872149,44503001.0,"4-(dimethylamino)-n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-K86864790,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)Nc1ccc(cc1)F,0.998799969,0.91341529,1.014966095,1.011926939,42037240,44500476.0,"1-[(3r,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea"
+BRD-K49699639,COc1ccc(cc1)S(=O)(=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,0.868118546,1.027171902,0.985450665,1.078047491,42128555,44495116.0,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K34209560,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO,1.029090001,0.951939992,1.005892663,1.141386569,42198094,54641012.0,"n-[3-(dimethylamino)propyl]-2-[(2s,3r,6s)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
+BRD-K70240716,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)CC1CCCCC1)OCCCC[C@H](C)O2)[C@H](C)CO,0.917415243,0.943536945,1.006183185,0.81982914,42282640,54615760.0,"1-[(3s,9r,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea"
+BRD-A76866931,CNC(=O)CN1CCOC[C@@]2(C1)CN(CCO2)Cc1ccn(n1)C,0.93838484,0.985487915,0.99242718,1.039499546,42294652,97398222.0,"n-methyl-2-[(6s)-4-[(1-methylpyrazol-3-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide"
+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,1.184550803,1.047467164,0.99596037,1.091376533,42334507,44484226.0,"4-fluoro-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide"
+BRD-K32615558,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)c1cccs1,1.013250025,0.92917586,1.027400045,1.000893301,42399863,44502802.0,"n-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide"
+BRD-K91390083,C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.000276494,1.018748511,0.978859918,1.008013129,42471812,54615085.0,"n-[(3s,9s,10s)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide"
+BRD-A60354157,C[C@@H]1C[C@H](C)CN(C1)Cc1nc2c(n1CC(=O)N)C(=O)N(C)C(=O)N2C,0.949661108,1.019102225,0.98971795,1.005968357,42569637,7219680.0,"2-[8-[[(3s,5r)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide"
+BRD-K77095128,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)c1ccncc1,1.080449517,1.027144156,1.021216717,1.001593824,42588825,44620478.0,"n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide"
+BRD-K76678767,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)c1cn(cn1)C,1.060053804,1.036409417,0.983652716,0.980843129,42600561,44492446.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K98157870,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)c1ccccn1)CC(=O)NC1CCC1,0.963144047,1.066690053,0.986002683,0.984028273,42601609,54658740.0,"2-[(3s,6ar,8s,10ar)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide"
+BRD-K41354272,COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC[C@H]21)CC(=O)N[C@H]1CCN(C1)Cc1ccccc1,0.993755843,1.033125102,0.993963297,0.975848277,42686791,54657852.0,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3s)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide"
+BRD-K84052780,COc1cccc(c1)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO,0.999573678,1.010412636,1.002093355,1.013501665,42772938,54640136.0,"1-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-3-(3-methoxyphenyl)urea"
+BRD-K04435189,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)C)O2)[C@@H](C)CO,1.079319884,1.055064522,1.041345188,1.038181107,42853080,44483846.0,"n-[(2s,3r)-2-[(dimethylamino)methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide"
+BRD-K61655183,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,1.048819007,0.98987625,0.9969804,1.03489314,42881322,54630525.0,"1-[[(4s,5r)-8-[(3r)-3-hydroxybut-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K75732649,CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1,0.888875144,0.973270447,0.983787935,1.026850736,43061067,54657998.0,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone"
+BRD-K66426985,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,0.831799192,0.957088892,1.01445499,0.951735258,43093354,44502338.0,"3-(1,3-benzodioxol-5-yl)-1-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K32403948,C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.960404977,1.085795811,1.096000083,0.924716008,43397830,54614724.0,"1-cyclohexyl-3-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K23755779,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)Cc1ccccc1)NC(=O)c1nc2ccccc2s1,1.475968968,0.966396207,0.998211026,1.077149197,43634092,54636983.0,"n-[(4r,7r,8s)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide"
+BRD-K13421763,Nc1nccs1,1.087198415,0.968402846,1.024785223,0.980754286,43711494,2155.0,aminothiazole
+BRD-K99012346,CN(C)S(=O)(=O)c1ccc2c(c1)CCN2,0.996005386,0.995899954,1.01370271,1.080655429,43749673,2736127.0,"n,n-dimethylindoline-5-sulfonamide"
+BRD-K66376794,CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](C)c1ccccc1,1.160755161,1.00978499,0.98278802,1.030439235,43944222,23748038.0,[(1r)-1-[1-[(1r)-1-phenylethyl]triazol-4-yl]propoxy]-di(propan-2-yl)-[2-tri(propan-2-yl)silylethynyl]silane
+BRD-K26212172,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)C(F)(F)F,0.810398877,1.036983505,1.016590112,1.098229963,44009970,54616427.0,"4-[[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-A50989501,C[C@H]1CC/C=C\[C@H]2O[C@]34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)O1,1.171477251,0.961512915,1.000121969,1.050909347,44022659,,
+BRD-K51292965,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1c(noc1C)C)O2)[C@@H](C)CO,0.949964979,1.027355661,0.996510349,0.990043975,44175417,44503456.0,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-K31270764,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.865750965,1.031217276,0.472602652,1.041518563,44207635,44493669.0,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K59946357,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)C#CC1(O)CCCC1,0.982126976,0.978965417,1.026693535,0.984059102,44338350,54621124.0,"3-(4-fluorophenyl)-1-[[(4r,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K50720959,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.047116964,0.995312289,1.007401094,0.955313942,44371968,54616585.0,"n-[(3s,9s,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K50382501,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)C,1.17189594,1.072884527,1.055069576,1.030718365,44515723,44617283.0,"n-[(3s,9s,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide"
+BRD-K16266179,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1ccccc1,1.035959903,0.991157144,1.016922385,1.025226591,44708170,44488476.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-phenylacetamide"
+BRD-K62841173,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)Nc1ccccc1,1.022138038,1.092118013,1.003351945,1.081299387,44914260,44503369.0,"1-[(3r,9s,10s)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+BRD-K37658621,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)NC(C)C,1.004473195,1.026554794,1.008223778,0.860673353,44943309,49843216.0,"1-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea"
+BRD-K62958686,CCOC(=O)CC1(N)CCCCC1,0.980239111,1.06890045,1.006275859,0.98312289,45076067,4201756.0,ethyl (1-aminocyclohexyl)acetate
+BRD-K59200924,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Cn1cnnn1,1.056236799,1.001097508,1.057910767,0.903207604,45082111,44491106.0,"n-[(2r,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K25344230,COc1cccc(c1)NC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#CC1(O)CCCC1,1.155089576,0.974534573,1.006627212,1.004726868,45124874,54618176.0,"1-[[(4r,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea"
+BRD-K08512641,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)c1ccccc1,1.050993744,1.042424781,1.027048012,0.989077846,45204577,44619672.0,"n-[(3s,9s,10s)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K55303737,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)c1c(noc1C)C,0.94928738,0.655291545,0.652670314,0.906398976,45258187,54615794.0,"n-[(3s,9s,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K03555707,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)NC1CCCCC1,1.317021625,1.000414386,1.003628689,1.001493497,45393984,44499045.0,"1-cyclohexyl-3-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea"
+BRD-K50687658,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cc1ccccc1,0.913197476,0.986756381,0.987448485,1.011345681,45515660,44506416.0,"n-(2-aminophenyl)-4-[[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(2-phenylacetyl)amino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K90315059,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)c1ccc(cc1)-c1nccs1,0.909316676,0.957990083,0.997363357,1.0008515,45649903,44496274.0,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-K64255844,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)Nc1cccc2ccccc12,1.164310993,0.959266639,1.013415188,0.912728112,45681211,44483541.0,"1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea"
+BRD-K26527845,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccccc1,0.899062444,1.085618646,0.981407818,1.007845023,45846444,44485665.0,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide"
+BRD-K44208520,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cc1ccccc1,1.085888235,0.986091305,0.985991314,0.929482756,45956685,44483892.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide"
+BRD-K40923621,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1ccc(cc1)Cl,1.09770287,0.977505617,1.005386057,1.0553749,46024279,44496317.0,"n-[[(2s,3r)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K56868798,CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@@H]1C)Cc1cccnc1)NC(=O)C1CCOCC1,0.877383329,1.024195168,0.987268346,1.002768729,46028212,60184513.0,"n-[(4s,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]oxane-4-carboxamide"
+BRD-K95774267,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)NC(C)C,0.970035574,1.049172028,0.974417758,1.033871744,46153301,44498006.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea"
+BRD-K51570272,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1,0.114011855,1.13886044,1.021848085,1.050977062,46197028,54658277.0,"(3s,6ar,8s,10ar)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K80053554,CC1=NNC(=O)CC1,0.933377129,1.015574028,1.007918294,0.955599039,46218765,78834.0,"4,5-dihydro-6-methyl-3(2h)-pyridazinone"
+BRD-K16945477,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)Nc1ccc(cc1)C(F)(F)F,1.112575978,0.864485111,0.98771702,0.915772856,46592207,44620012.0,"1-[(3s,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K48441139,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)c1ccccc1)CC(=O)N1CCOCC1,1.004870136,0.954756662,1.028475771,1.036761748,46621972,54658430.0,"2-[(3s,6as,8s,10as)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone"
+BRD-K84128940,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)Nc1ccccc1,1.050604223,1.018193246,1.034654889,0.970081326,46646404,44486748.0,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K32306002,CCNC(=O)N1CCC(N)CC1,1.022375219,1.004828616,1.041721182,0.970896866,46773847,29093225.0,4-amino-n-ethylpiperidine-1-carboxamide
+BRD-K97950835,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,0.962509643,1.074332447,1.009073988,0.924162272,46819555,60191880.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea"
+PIROCTONE OLAMINE,CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,0.184515,0.862169699,1.042432778,1.074537828,46829311,51371311.0,pharmakon1600-01503875
+BRD-A74537346,CN(C)Cc1ccc(cc1)[C@@H](N)c1ccncc1,0.95318286,1.071762814,0.962953399,0.990173565,46833989,42207478.0,(r)-[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethanamine
+BRD-K49957321,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccccc1,1.176146923,0.969410035,1.021643041,1.019256329,46845322,44492662.0,"n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide"
+BRD-A31510675,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@H]6[C@@](C)(O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](CC=C(C)C)O[C@@]6(O)[C@H](O)[C@]45C)C3(C)C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.948171064,0.981162679,0.989597692,1.007860615,47093183,,
+BRD-K77577047,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)Nc1c(noc1C)C,1.084040917,1.029542736,1.004431272,0.983747338,47321773,44620099.0,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K64217486,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1cccc2ccccc12,1.089795722,1.000764116,1.000025084,1.04923959,47396940,54614244.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea"
+BRD-K55645501,CC(=O)ON(CC1=[N+](O)O[N-]C1=C)Cc1c(no[n+]1[O-])C,0.942753704,1.01835526,0.988268052,1.003171442,47551955,,
+BRD-K26782578,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)C1CCCCC1,1.193652988,1.076209775,0.997517253,1.036027687,47658103,44618967.0,"n-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K50447367,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)C,0.967676043,1.015236667,1.038106348,1.027210862,47704185,44497220.0,"n-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide"
+BRD-K31678516,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Nc1cccc2ccccc12,0.905028804,0.993072382,0.997380408,0.9809076,47750359,44493943.0,"1-[(2r,3r)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea"
+BRD-K91341416,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.940059904,1.022502513,1.043927409,0.983466866,47931880,44490879.0,"n-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide"
+BRD-K03101429,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,1.151040866,0.992322219,1.001790024,0.973793985,48082873,44617282.0,"n-[[(3s,9s,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+ETHION,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.940615,1.022162264,0.991729825,0.919253275,48162858,3286.0,ethion
+BRD-K57136481,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.823777851,0.980249838,0.985996453,1.002415124,48216467,44502201.0,"1-[[(3r,9s,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K75948685,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccccc1)NC(=O)c1cnccn1,1.146954358,0.876686563,1.043614681,0.994259668,48315383,44495216.0,"n-[(2r,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide"
+BRD-K39271293,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,1.006106592,0.978086863,1.006660866,1.03459044,48319243,49843084.0,"n-[[(3s,9r,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylthiophene-2-sulfonamide"
+LEOIDIN [10mg],COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,0.169125,1.042159244,1.006112399,0.917554569,48352223,3503223.0,leoidin
+BRD-K24538875,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCCC1,1.049040647,1.10240611,0.983456414,1.009145713,48354953,54619178.0,"n-[[(2s,3r)-8-(2-cyclohexylethynyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-(2-pyridinyl)acetamide"
+BRD-K50938873,OC[C@@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)C1CCOCC1)CC(=O)NCc1cc(ccc1F)F,1.180923197,1.023029522,1.003058652,0.978180744,48463032,54646339.0,"n-[(1s,3r,4as,9ar)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide"
+BRD-K80298486,CNC[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,0.468534902,1.03389187,0.988111694,1.063867077,48655059,49843252.0,"1-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K37560451,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.001605001,1.012139413,1.036964761,0.881157425,48692405,44620019.0,"n-[(3s,9s,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide"
+BRD-K39973561,CCOC(=O)c1c(n(c2cc(c(cc12)O)Br)Cc1ccccc1)CN1CCN(CC1)c1ccccc1,1.071985154,0.959494124,0.774117307,0.441786588,48710297,3790663.0,ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-1h-indole-3-carboxylate
+BRD-A31378020,COCC(=O)N1[C@@H](Cc2ccccc21)C(=O)N,1.061130574,1.021339866,1.038980367,0.885318494,48761940,41428710.0,"(2s)-1-(2-methoxyacetyl)-2,3-dihydroindole-2-carboxamide"
+BRD-K54428466,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1)NS(=O)(=O)c1cn(cn1)C,0.921086857,0.992375241,1.049495957,0.973628142,48901244,44493202.0,"3-cyclohexyl-1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K97827217,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCCCC1)C#CC(C)(C)O,1.16263899,1.071641373,0.977150214,1.022606854,48941453,54629138.0,"n-[[(4s,5s)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-K01300286,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,0.943860402,0.990788687,0.992854107,0.987465103,49005537,44500108.0,"1-[[(2s,3r)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K29280596,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)NC1CCCCC1,1.089010223,0.858608923,0.850305041,0.666720602,49028491,54615558.0,"1-cyclohexyl-3-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K38663221,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C,1.090199235,1.011132432,0.997215524,0.997344221,49035016,54637842.0,"n-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K04757670,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,1.080851027,0.918219375,1.010797418,0.994793265,49041396,44484346.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide"
+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,0.334297233,0.8387946,0.98815663,1.007436449,49074887,44486911.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea"
+BRD-K24229550,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)c1ccc(cc1)F,0.941901518,0.978975394,0.991583775,1.000133839,49099641,44620141.0,"4-fluoro-n-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.98907,0.361273193,1.003844047,0.32033357,49130007,154256.0,bazedoxifene acetate
+BRD-K68456156,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,1.006457896,1.023006581,1.013624613,0.996111307,49133584,54622836.0,"n-[[(4r,5r)-8-[(3r)-3-hydroxybut-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide"
+BRD-A80775386,CC(C)C(=O)[C@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C)C1=O)O,0.111357159,1.039081916,0.962090135,1.055796147,49145174,,
+BRD-K48393754,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)NC1CCCCC1)-c1cccnc1,0.909477375,0.992603194,1.025389132,1.001960067,49158980,54630946.0,"3-cyclohexyl-1-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K17110705,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,0.939006891,1.006847147,0.994144138,0.994493862,49238921,54617130.0,"n-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide"
+BRD-K38543615,C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C,1.046911692,0.898171542,0.988340036,0.928207803,49306333,60183908.0,"(10s,11r)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
+BRD-K22479111,C[C@@H](COC(=O)[C@@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0.938009584,1.01042265,0.999223706,1.064227624,49435208,,
+BRD-K53934981,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N(C)Cc1cn(nn1)C[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CC2)COC(=O)NCCCCCC(=O)NO,1.1787814,0.983668364,1.003477678,1.024814903,49454800,,
+BRD-K63017287,CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCC(F)(F)F,1.280327375,0.961207863,1.022910521,1.067303985,49468108,44618293.0,"4,4,4-trifluoro-n-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+BRD-K90623986,C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.042641647,1.061336226,1.12050235,1.01190075,49484884,54616314.0,"4-(dimethylamino)-n-[[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+ROCURONIUM BROMIDE,C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1.[Br-],1.10565,0.990755576,1.01832394,0.729022426,49752317,22058233.0,"acetic acid [3-hydroxy-10,13-dimethyl-2-(4-morpholinyl)-16-(1-prop-2-enyl-1-pyrrolidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester bromide"
+BRD-K04419940,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)F,1.161608258,0.977217965,0.997619921,1.000853607,49929954,54616714.0,"1-(4-fluorophenyl)-3-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K82749738,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1cccc(c1)Cl)NC(=O)Nc1c(noc1C)C,0.821506654,1.023790371,0.981098285,1.029632666,49956781,54637491.0,"(4r,7r,8s)-n-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
+BRD-K19691735,CC(C)NC(=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,0.916205026,1.037435155,0.987416472,1.009396089,49982364,44617603.0,"1-[(2s,3s)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea"
+BRD-K53486902,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.161215557,0.957609184,1.014633336,1.019222129,49983560,44506287.0,"n'-(2-aminophenyl)-n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide"
+BRD-K06210436,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN1CCOCC1)C#Cc1cccc(c1)F,1.057435013,0.962583112,0.994708237,1.009928343,50159836,54621342.0,"n-[[(4r,5r)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide"
+BRD-K84080016,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1c(noc1C)C,0.858951344,1.113073877,0.967205808,1.018938575,50216730,44485425.0,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea"
+BRD-K04252243,CCO[C@@H]1OC(=C[C@@H]([C@H]1CCCOC(=O)NCCCCCC(=O)NO)C1=COc2ccccc2C1=O)C(=O)N1CCCCCCC1,0.913697332,1.004579187,1.032130366,0.897450503,50421443,,
+BRD-K65617174,CC1=CC(=O)N=C(N1)n1nc(cc1C)C,0.629610899,1.028054272,1.027011765,0.878894606,50462254,135449532.0,"2-(3,5-dimethyl-1h-pyrazol-1-yl)-6-methylpyrimidin-4-ol"
+BRD-K85269619,Oc1ccc(cc1)[C@@H]1N2[C@H]([C@H](C(=O)N3CCCCCCC3)[C@@]11C(=O)Nc3ccc(cc31)C#CC1=CCCCC1)C(=O)O[C@H]([C@H]2c1ccccc1)c1ccccc1,0.918984621,0.979501442,0.997044537,1.034014161,50766705,6729361.0,"(3s,3's,4'r,6's,8'r,8'ar)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
+BRD-K30794686,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(cc2)F)O1,1.0884658,1.136919155,1.023268537,0.941025886,50774593,54658307.0,"methyl 2-[(3s,6as,8r,10as)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate"
+BRD-K57130201,CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(cc2)OC(F)(F)F)C(=O)c2ccccc21)c1ccc(cc1)CO,1.104385089,1.020498269,0.988953493,1.071674215,50792765,23975092.0,"(3s,4s)-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-n-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3h-isoquinoline-4-carboxamide"
+BRD-K92055218,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CN(CCc2ccccc2)C1)C(=O)CN1CCOCC1,0.878520414,1.027356203,1.003635612,0.95868056,50889680,,
+BRD-K38056763,Cc1ncc(c(c1O)/C=N/O)CO,1.047377552,1.07822691,0.995081261,0.985248017,50941090,120339.0,3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde oxime
+BRD-K59838204,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,1.144176512,1.006751961,1.018451431,0.863183736,51048062,44487631.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea"
+TIAPRIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,1.017705,0.974511635,1.01263364,1.123054299,51088015,39855.0,n-(2-(diethylamino)ethyl)-2-methoxy-5-(methylsulphonyl)benzamide monohydrochloride
+BRD-K13927197,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cnccn1)C1=CCCC1,1.209254594,1.026845778,0.997100271,1.037027302,51113288,54619707.0,"n-[[(4r,5r)-8-(1-cyclopentenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide"
+BRD-K85604419,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.920121377,0.990225524,0.973094553,0.951593964,51321521,54617593.0,"1-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K25550275,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1,1.335644056,0.978195822,0.979087576,0.918699425,51328549,60188441.0,"(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one"
+BRD-K86364468,COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(ccc2OC[C@@H]1C)NC(=O)c1ccc(cc1)OC)OC,0.957225216,1.123100342,0.97438604,1.008936238,51411436,54635569.0,"4-methoxy-n-[(4s,7s,8s)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide"
+BRD-K08034139,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccccn1)C#CCN(C)C,0.996782434,0.96001407,1.004223808,1.010444942,51436294,54626576.0,"(2s)-2-[(4r,5s)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol"
+BRD-K92707657,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)C2CCOCC2)O1,0.994531215,0.99564209,0.986182674,1.081255657,51652720,54654373.0,"n-[(2s,4ar,12ar)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide"
+BRD-K58253958,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)c1ccncc1)C#CC1CCCCC1,1.05782607,1.010587648,0.998425342,1.000140399,51801745,60185771.0,"n-[[(2r,3r)-8-(2-cyclohexylethynyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylpyridine-4-carboxamide"
+BRD-K93585039,NC(=N)NCCCCNC(=N)N,1.242278402,0.85764407,1.007078819,1.032392615,52079799,2227.0,arcaine
+BRD-K59773574,COc1ccc(cc1)S(=O)(=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,1.180811011,0.449798006,1.033802497,0.860614531,52095626,54615208.0,"n-[(3s,9s,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide"
+BRD-A91073039,N[C@H]1CCCN(C1)Cc1cccs1,0.920787206,1.028880847,1.024271656,0.931280978,52117660,24905060.0,(3s)-1-(thiophen-2-ylmethyl)piperidin-3-amine
+BRD-K66728944,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)OCO2,0.898385492,1.03475851,1.010233856,1.03597278,52208378,54618055.0,"1-[[(3r,9r,10r)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K81485190,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,0.891686728,0.988686647,1.013480003,1.050536917,52256121,44496402.0,"3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8r,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea"
+BRD-K23620459,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl,0.898622436,0.96465885,0.990337072,1.012735977,52327876,44495431.0,"4-chloro-n-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methylbenzenesulfonamide"
+ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,0.721225,1.125849238,0.979610985,1.025362408,52458925,5318569.0,isoginkgetin
+BRD-K45346599,Cc1cc(nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)C1=CC=CN(OCc2ccc(cc2)F)C1=O)C,1.252125098,1.012503066,1.038418046,1.021201529,52473568,18560958.0,"n-(4-(n-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-1-((4-fluorobenzyl)oxy)-2-oxo-1,2-dihydropyridine-3-carboxamide"
+BRD-K19301253,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)c1cn(cn1)C,1.056201847,1.032678549,0.975219574,0.983628489,52707186,44490706.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K43981587,CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)CN(C)C,0.97590732,0.982690994,0.982741775,1.143839639,52715844,54667017.0,"2-(dimethylamino)-1-[(8r,9s,10s)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone"
+BRD-K04843140,CCNC(=O)CC[C@H](N)C(=O)O,0.937032409,0.998204882,0.98301426,1.06259681,53001976,439378.0,theanine
+BRD-K28671855,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.777906086,1.027365626,0.975097826,1.006842166,53037265,44506253.0,"n'-(2-aminophenyl)-n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide"
+BRD-K31778201,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,0.992920843,0.994846889,0.987903942,0.938388369,53057850,44501169.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide"
+BRD-K67564148,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(c(c1)Cl)Cl)O2)[C@H](C)CO,1.193604906,0.460236617,0.919757925,1.056868089,53072049,44501857.0,"1-[(2r,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea"
+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,1.148775276,0.995729549,1.035244125,0.959952581,53410191,54616692.0,"4-fluoro-n-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K58522174,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1cccc2ccccc12,0.833243634,0.949188172,0.991716537,1.025719079,53924567,44494210.0,"1-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea"
+BRD-K46674904,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.20693169,0.938110154,0.998397175,1.026865411,54072417,54615329.0,"n-[(3s,9r,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K44712485,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.173959089,1.03774569,0.665900218,0.997648782,54109433,44485245.0,"1-[(2r,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+LIMONIN,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,0.901525,1.070792074,0.980365539,1.247166619,54175507,235284.0,evodia fruit
+BRD-K79847547,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)c1nc2ccccc2s1,0.890879127,0.893926161,0.972861419,0.826586914,54239293,44499437.0,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide"
+BRD-K49147820,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)c1cn(cn1)C,0.881157595,1.007304044,0.974318396,1.00471858,54544415,44489236.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide"
+BRD-A78864128,O[C@@H]([C@@H](CC(=O)O)C(=O)O)c1ccccc1,0.951634194,0.928205668,0.996629494,1.032065859,54564021,804577.0,(2r)-2-[(s)-hydroxy(phenyl)methyl]butanedioic acid
+BRD-K36519030,Cn1cnc(c1)S(=O)(=O)N1CC[C@@H](O)[C@@H]1Cc1cnn(c1)C,1.07375656,1.03625175,0.987851217,0.971131654,54840753,97470243.0,"(2s,3r)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol"
+BRD-K00350773,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1F)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.283495872,0.960103158,1.057436599,0.883367838,55004944,54647086.0,"2-[(1s,3s,4as,9ar)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(4-phenoxyphenyl)methyl]acetamide"
+BRD-K23647514,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)C,1.045602242,1.196003096,1.033640218,0.935082305,55063541,44488898.0,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K49103797,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)NC1CCCCC1,1.018917721,0.950062133,0.97443295,1.007902225,55211265,44488060.0,"1-[[(2s,3r)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea"
+BRD-K57696989,CN1[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@H]2COc2ccc(cc2C1=O)NS(=O)(=O)C,0.874415403,1.012256074,0.985112854,0.988424127,55214303,54654570.0,"n-[(2s,4as,12ar)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide"
+BRD-K05469482,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)NC1CCCCC1,0.892762197,0.999586213,0.992113637,1.018015042,55307081,44617693.0,"1-[[(3r,9r,10r)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea"
+BRD-K10551531,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)C,0.947126281,1.025763446,1.009500371,1.048604485,55335661,54616935.0,"n-[[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,4-dimethylbenzenesulfonamide"
+BRD-K85569697,C[C@@H]1ON([C@@H]([C@H]1C(=O)N1[C@@H](COC1=O)Cc1ccccc1)c1ccc(cc1)Br)c1ccc(cc1)C(=O)OC(C)(C)C,1.005253719,0.968466755,1.003495242,1.09185109,55395039,23748705.0,"tert-butyl 4-[(3s,4r,5s)-4-[(4r)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(4-bromophenyl)-5-methyl-1,2-oxazolidin-2-yl]benzoate"
+BRD-K09044665,Cc1cc(cnc1N1CCNCC1)[N+](=O)[O-],1.049297235,1.074052547,1.020041694,0.932412845,55680184,56687060.0,1-(3-methyl-5-nitropyridin-2-yl)piperazine
+BRD-K51072560,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(c1)C(=O)O,1.09392733,0.965739291,0.998904883,1.029877214,55762084,56835344.0,"3-[[[(10s,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl-methylamino]methyl]benzoic acid"
+ISOSORBIDE MONONITRATE,O=[N+]([O-])OC1COC2C(O)COC12,1.10995,0.957148864,1.024231737,0.961567827,56159203,2724484.0,isoidide mononitrate
+BRD-K72093121,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.002457887,1.010939823,1.004148277,0.97806693,56161921,21704.0,vidarabine
+BRD-K45910527,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)Cc1ccccc1,0.909494198,1.005942525,0.980364178,0.976368196,56302445,54659246.0,"2-[(3s,6ar,8s,10ar)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3s)-1-benzylpyrrolidin-3-yl]acetamide"
+BRD-K98152704,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccc(cc1)F,1.11418992,0.597936778,0.953112208,0.835764486,56324143,44500596.0,"1-(4-fluorophenyl)-3-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+BRD-K06668298,CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.941352628,0.996646273,1.012248681,1.013873582,56435822,656531.0,glucocheirolin free acid
+BRD-K67766578,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)C)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.050505836,0.87794801,0.965146828,1.037769542,56565465,44616372.0,"1-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea"
+BRD-A40563907,CCN1CCC[C@@H](C1)NC(=O)C=C,0.862672367,1.007245504,0.975318508,1.053602409,56718310,,
+BRD-K50170404,COc1ccc(c(c1)OC)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@@H](C)CO,0.998489929,0.967736696,0.989781421,1.059665598,56899305,44505821.0,"3-(2,4-dimethoxyphenyl)-1-[[(8r,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea"
+BRD-K49310131,O=C(N(CC#N)CC#N)c1ccco1,0.989954949,1.011780713,0.995729161,0.98913054,56962947,669411.0,"n,n-bis(cyanomethyl)furan-2-carboxamide"
+BRD-K72714559,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)Nc1cccc2ccccc12,1.069781968,1.082121646,1.085653913,1.047224028,57393220,44617996.0,"n-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide"
+BRD-K87731979,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCC1,1.077879434,1.073180774,1.03748115,0.860590367,57471468,54630972.0,"n-[[(2r,3r)-8-(2-cyclopentylethynyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-2-ylacetamide"
+BRD-K94350951,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1c(noc1C)C,0.963437891,1.02469162,1.02675632,0.926052777,57501697,44202776.0,"1-[[(2s,3r)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K26944678,O=C1NN(C(=O)C=C1)c1ccccc1,0.306290439,0.95943955,0.989667711,1.035935805,57527785,74333.0,6-hydroxy-2-phenylpyridazin-3(2h)-one
+BRD-K02702639,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)F,0.960728568,1.056432175,1.013490773,0.974722155,57583504,44503399.0,"1-[[(3r,9s,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+PROADIFEN HYDROCHLORIDE,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,0.90313,0.61714187,0.955932947,0.432151767,57585805,65341.0,proadifen hydrochloride
+BRD-K00004302,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,1.046581618,0.645287021,0.417448419,0.100646708,57820394,12940973.0,"3-[(3s,5r,8r,9s,10s,12r,13r,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one"
+BRD-K68233995,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2)C1=CCCC1,0.956846162,1.011756088,0.974553094,1.034906287,58037580,54618618.0,"n-[[(2s,3r)-8-(1-cyclopentenyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
+BRD-K23985677,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C,1.059250132,1.030718777,1.009268907,0.970902401,58064278,54637843.0,"n-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K71638767,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)OC,1.11987703,0.976326843,1.019619571,1.091487394,58152074,54617921.0,"n-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide"
+BRD-K34393111,CCc1nc2ccc(cn2c1N(C)Cc1ccc(cc1)Cl)C(=O)N1CCN(CC1)S(=O)(=O)CC,1.071463733,0.98513304,1.017625008,1.010410812,58155499,,
+BRD-K97482048,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)Cc1ccccc1,1.037208344,1.00757729,0.992570199,0.937594501,58208548,49850035.0,"n-[(3s,9r,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K16233164,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)F,1.059866863,0.84705192,1.057144238,0.935374845,58224093,44616371.0,"1-[(3r,9s,10s)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea"
+BRD-K17449871,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)Cc1ccccc1,0.898070722,0.981681091,1.047126119,1.006051898,58234164,44498208.0,"n-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K49048994,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccc(cc1)F,1.186926054,0.925799788,1.014924134,1.093685484,58248986,54623600.0,"2-(dimethylamino)-n-[[(4r,5s)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
+BRD-K24357866,CC1CCN(CC1)C(=O)N1c2ccccc2Sc2ccccc21,1.073229391,0.975992189,1.019445383,1.13649612,58397986,714968.0,(4-methylpiperidin-1-yl)-phenothiazin-10-ylmethanone
+BRD-K52676591,CCS(=O)(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)c2cccs2)c2c(n(c3cc(ccc23)OC)C)[C@H]1CO,1.163445605,0.976359344,0.963635705,0.946535388,58404626,,
+BRD-K08937695,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccc2c(c1)OCO2)NS(=O)(=O)CC(F)(F)F,1.096844624,0.956945919,1.022380519,1.069477728,58496871,54636933.0,"n-[(4r,7r,8r)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide"
+BRD-K35738777,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H]3CCN(C3)Cc3ccccc3)O[C@H]1CO2,0.928235112,1.021793373,0.980081445,1.001700036,58721176,54654424.0,"2-[(2s,4ar,12ar)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[(3r)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide"
+BRD-K98174246,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)c1cn(cn1)C,0.900603041,0.970817579,0.998924804,1.017804633,58837490,44490890.0,"n-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide"
+SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,1.0069,1.002431196,1.019594613,0.90505931,58930282,5215.0,sulfadiazine
+BRD-K81759238,C[C@H]1CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.92010001,1.029218482,0.991893699,0.966197203,59046962,44617437.0,"4-(dimethylamino)-n-[[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+BRD-K85327565,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#CC(C)C,1.18791343,1.04394793,0.993868869,1.08721259,59050664,54625053.0,"1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K75753611,COCC#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C)O2)[C@H](C)CO,0.828556431,1.017754612,0.983789403,1.0116376,59206002,54621904.0,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide"
+BRD-K53083666,O[C@@H]1C[C@@](C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O,0.648807975,0.978147008,1.019972711,1.020796673,59313262,465405.0,"(1s,3r,4r,5r)-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid"
+BRD-K17976466,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)C1CC1,0.909050972,1.003720794,1.003681076,1.080924589,59443367,44486949.0,"n-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylcyclopropanecarboxamide"
+BRD-K92426426,C[C@H]1COC(=O)[C@@H](CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1)Cc1ccc(cc1)F,1.003096958,1.011762168,1.020930279,1.011488717,59788148,,
+BRD-K10124817,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1,0.83956827,0.897326334,0.982602201,0.999568969,59939240,44502085.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide"
+DILTIAZEM HYDROCHLORIDE,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1.Cl,1.0304,0.958307203,1.020136841,0.762305002,60086843,214464.0,"5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride"
+BRD-K76196010,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)Nc1c(noc1C)C,0.940283349,1.070702806,0.998683676,1.091712886,60348555,44500480.0,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K16686330,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,0.95952298,1.009204868,0.997066198,1.001472743,60358701,44488354.0,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K24774477,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1c(noc1C)C,1.063699314,0.963348948,0.977464647,1.011432244,60521184,44490588.0,"1-[[(2r,3s)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K35388939,ClC1=C(Cl)C(=O)NNC1=O,1.045005052,0.999849927,1.004848469,0.978044616,60608730,241446.0,"4,5-dichloro-1,2,3,6-tetrahydropyridazine-3,6-dione"
+BRD-K17223896,Cc1cc(cc(c1Cl)C)O,1.022016476,1.095258945,0.964134115,0.989015377,60630685,2723.0,chloroxylenol
+BRD-K11756596,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1ccccc1,0.98663127,1.014900819,1.029679856,0.927368563,60650188,44499495.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide"
+BRD-K50054100,CN(C)Cc1c([nH]c2ccccc12)C,1.251449952,0.942169971,1.027752395,0.958571021,60717841,181513.0,3-((dimethylamino)methyl)-2-methylindole
+DAIDZEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,1.02755,1.126947085,0.95909262,0.835014633,60740184,5281708.0,daidzein
+BRD-K43325273,CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(cc3C(=O)N2C)NS(=O)(=O)C)O1,1.161345966,0.959170375,1.006417069,1.084349576,60932040,54654062.0,"2-[(2s,4as,12ar)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[3-(dimethylamino)propyl]acetamide"
+BRD-K80971603,COc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.928728445,0.951533847,0.997870644,1.077991432,60934547,46907800.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(2-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea"
+BRD-K53886992,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,0.936557978,1.069816109,0.999947547,1.013298612,60941272,54614383.0,"4,4,4-trifluoro-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-K34485477,CNC[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,1.028359608,0.992472661,0.997007789,0.905629898,61364827,44484440.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide"
+BRD-K75161162,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)c1ccccc1,1.103503704,1.013356559,1.030103103,0.969142255,61432682,54617814.0,"n-[(3r,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K81011198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1,0.130728411,0.815146729,0.97144441,0.965474787,61518274,46903394.0,"2-(dimethylamino)-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
+BRD-K60251385,CN1[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)C1CCC1,0.916984697,1.037738188,1.002350116,1.068325119,61572870,60183819.0,"n-[(2r,4as,12as)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide"
+BRD-K35470597,CN(C)CCCNC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2c(noc2C)C)C=C1,0.837310055,1.010404157,1.002628661,0.975091713,61625751,54638425.0,"n-[3-(dimethylamino)propyl]-2-[(2s,3r,6s)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetamide"
+BRD-K10054151,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.982191139,0.956439733,1.036731931,0.94518611,61734281,44492240.0,"3-(4-fluorophenyl)-1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K00096088,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)Cc1cccnc1)NS(=O)(=O)CC(F)(F)F,0.857122998,1.056469141,0.985784545,1.046747064,62000450,54636712.0,"2,2,2-trifluoro-n-[(4r,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide"
+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)Cc1ccccc1,1.159645894,1.011427365,1.023217281,0.986913968,62325077,54615422.0,"n-[(3r,9r,10r)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K92779190,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)O2)[C@@H](C)CO,0.950916485,0.951881256,1.002562197,0.958483926,62356696,54620101.0,"1-[[(2s,3r)-8-[(3s)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K97468443,OC[C@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1ccccn1,1.170563672,0.965704839,1.005869789,0.876608274,62451039,54646255.0,"n-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K77429027,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)C,0.981051449,0.98472547,1.005068649,1.001962055,62452334,44617358.0,"1-[[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K02941706,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)C1CCCCC1,0.927259246,1.073841755,0.992777355,1.006436027,62482981,44504291.0,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K57932197,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc(cc1)F,0.957904622,1.010947998,0.969394467,0.83223719,62572574,44507160.0,"n-(2-aminophenyl)-4-[[[(2s,3s)-10-[(4-fluorophenyl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K79884783,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)C#CCN(C)C,0.847517583,1.073347611,0.976440588,0.996661559,62579081,54626113.0,"1-[[(2r,3r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea"
+BRD-K09742087,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)Nc1ccccc1,1.092167649,0.932618603,1.048982161,0.909496297,62623518,54617210.0,"1-[(3r,9s,10r)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+VINCRISTINE SULFATE,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O,0.90263,0.623525418,1.035517258,0.359026097,62972906,21864436.0,vincristine sulphate
+BRD-K31686734,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.008507048,0.994947692,1.003562694,1.062283194,63054642,44506235.0,"n'-(2-aminophenyl)-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide"
+BRD-K30333309,NCc1nccs1,0.922511104,1.034576967,1.0090279,0.935355154,63066010,2756507.0,"1,3-thiazol-2-ylmethanamine"
+METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.97522,1.031451379,0.97396023,1.225631742,63118944,6476.0,methsuximide
+BRD-K27945483,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C)NS(=O)(=O)c1ccccc1,0.996020909,1.005039763,1.030835156,1.140435641,63345151,54633831.0,"(5s,6s,9s)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-n-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide"
+BRD-K14868140,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)F)CC(=O)NCCCN1CCOCC1,1.081205953,1.128696684,1.036237043,1.026652431,63376867,54658717.0,"(3s,6as,8s,10as)-n-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K76382831,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CC1,1.065281865,1.100782834,0.974859614,0.989017494,63446943,44494221.0,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide"
+BRD-K61776140,COc1ccc(cc1)S(=O)(=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,0.97280466,0.856471739,0.999315438,0.972055347,63516467,44503649.0,"n-[(3r,9s,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide"
+BRD-K02628807,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc2c(c1)OCO2,1.128477234,1.192374016,1.031322372,0.93249966,63581924,44495784.0,"1-(1,3-benzodioxol-5-yl)-3-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea"
+BRD-K82304603,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)CCN1CCOCC1,1.056607309,0.989944454,0.993578502,1.001086054,63614153,44488663.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide"
+BRD-K81409119,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.766028624,0.88659771,0.621993542,0.972385283,63728842,44620424.0,"n-[(3r,9s,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide"
+BRD-K83030136,CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C,1.100770213,0.895150426,1.008530665,1.008216892,63927736,25022340.0,xevinapant
+BRD-K41169521,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F,0.724278781,1.018856156,0.970642658,0.950008872,64101858,60186721.0,"(1s)-2-benzyl-n-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide"
+BRD-K55675242,CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc21)C(F)(F)F,1.095717323,0.942984337,0.988057149,0.933118768,64151304,159325.0,torcetrapib
+BRD-K22408970,c1cnc2ccc3ncccc3c2c1,0.980326465,1.030531826,0.966213374,0.983899545,64232609,67472.0,"4,7-phenanthroline"
+BRD-K22458800,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1F,1.129894292,1.000546929,1.018544964,0.914562547,64387422,54626966.0,"2-fluoro-n-[[(2r,3s)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K49934959,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)CC1CC1)C#Cc1cccc(c1)F,1.543319848,1.033355236,0.965188514,0.866918781,64501148,46903423.0,"(2s)-2-[(4r,5s)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol"
+BRD-K32136978,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.997648618,0.99370399,1.000982229,1.045080781,64608524,54616514.0,"n-[(3s,9r,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K40518011,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2,1.122254612,1.011192907,1.037184982,0.906580683,64644408,54654183.0,"n-[(2r,4ar,12as)-2-[2-(3,4-dihydro-1h-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide"
+BRD-K96930054,CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.941235019,1.03676496,1.015624536,1.091569266,64714439,,
+BRD-K97776102,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](CC2)COC(=O)NCCCCCC(=O)NO,0.880639557,0.989679471,1.009305777,1.005734931,64770806,,
+BRD-K85779012,CN1[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(cc2C1=O)NS(=O)(=O)c1cccc(c1)F,0.973727088,1.14663584,1.022957766,0.961204501,64812730,54654145.0,"2-[(2r,4as,12as)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[2-(1-piperidinyl)ethyl]acetamide"
+BRD-K02023448,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.775230408,0.640003511,0.807868903,0.912731673,64873899,44491641.0,"1-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K93743608,OCCNC(=O)C[C@H]1CC=CC[C@H](Cc2ccc(cc2)F)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O,0.961157971,0.995369486,0.981681489,0.942115794,64890863,,
+BRD-K45906612,Cc1cn2nc(cc2nc1N1CC[C@H](N)C1)[C@@H]1CCCCN1C(=O)c1cc(ccc1NS(=O)(=O)C)Cl,0.877406363,1.063224305,0.967798193,0.943057474,65094429,58029842.0,presatovir
+BRD-K31009256,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.774692548,0.945930666,0.944985965,0.627685558,65498872,49843346.0,"1-[(3s,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K18966777,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1ccccc1,1.03783599,0.980007978,1.016483948,0.951631323,65948984,44619856.0,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide"
+BRD-K77791657,Nc1nccc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O,0.849359443,0.964274311,0.933444135,0.913423034,66081077,73087.0,3-deazaneplanocin
+BRD-K89017289,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)C1CC1,0.875574592,1.024427414,0.991892191,1.027053067,66089672,54614592.0,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide"
+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,,
+TERBINAFINE HYDROCHLORIDE,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.97717,1.052355963,1.014383969,1.008390389,66145185,64146.0,tdt 067 hydrochloride
+BRD-K13261974,[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1C(=O)Nc1cc(ccc1Cl)Cl)Cl,0.120775914,0.501123931,0.977342414,0.361085721,66208589,2832032.0,"5-chloro-2-{[(4-chloro-3-nitrophenyl)sulfonyl]amino}-n-(2,5-dichlorophenyl)benzamide"
+BRD-K28638054,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)c1cc(nn1C)C,1.031563319,1.039188323,0.988897115,1.001596526,66452771,44492950.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+BRD-K26439064,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(c2)Cl)O1,0.832705744,0.97659337,1.030745309,0.935783392,66568540,54659641.0,"2-[(3r,6ar,8r,10ar)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone"
+BRD-K43517271,COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(ccc2OC[C@H]1C)NC(=O)c1ccc(cc1)OC)OC,0.988639312,0.998243123,1.009618267,0.915988364,66581554,54635571.0,"4-methoxy-n-[(4r,7r,8r)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide"
+BRD-K80227026,COc1ccc(cc1)CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(cc3C(=O)N2C)NC(=O)C2CC2)O1,0.998802846,1.047987335,0.97091285,1.060741921,66592291,54656219.0,"n-[(2r,4as,12ar)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide"
+BRD-K82316983,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)Nc1ccccc1,1.147828861,0.908791824,0.984035606,1.043765841,66629922,44619094.0,"1-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+BRD-K43988819,CC(C)CC#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2)[C@H](C)CO,0.954026579,0.990214443,0.977817635,1.012850909,66842051,54626828.0,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-3-piperidin-1-ylpropanamide"
+BRD-K10263431,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)c1c(noc1C)C,1.042774376,1.01323655,1.012789127,1.063378014,66876569,54615566.0,"1-[[(3r,9r,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K20969668,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)NS(=O)(=O)c1ccccc1,1.142311397,0.990667753,1.022292346,1.021490857,66894242,54617159.0,"1-[[(3s,9s,10s)-16-(benzenesulfonamido)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea"
+BRD-K29839528,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,0.959486725,0.988810782,1.01732413,0.935833974,66901053,44486694.0,"1-[[(2s,3r)-8-(cyclohexylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K51419362,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)Nc1c(noc1C)C,0.230570133,0.976794725,0.999595457,0.961129045,67128416,44495747.0,"1-[[(2s,3s)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K10077192,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)Nc2nc3ccccc3s2)c2ccccc21,0.87237776,1.014269424,1.063118291,0.917841102,67204756,6732560.0,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate"
+BRD-K42066351,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)c1ccc(cc1)-c1nccs1,0.935865591,1.029832057,0.984151624,0.948231933,67214893,44496161.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-A51382177,CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)C(C)C,0.932811165,0.997485529,0.980763318,1.048670908,67229236,6708482.0,"(2s,4s)-4-cyclohexyl-1-[2-[[(1s)-2-methyl-1-(1-oxopropoxy)propoxy]-(4-phenylbutyl)phosphoryl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid"
+BRD-K13350733,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,1.008656127,0.969983217,1.030792088,1.046214862,67306335,54616293.0,"n-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide"
+BRD-K36630182,COc1ccc(cc1)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,0.805459336,0.918235367,0.890692727,0.952160096,67532039,44618761.0,"1-[(3s,9r,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea"
+BRD-K51361049,COc1cccc(c1)CNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)C#N)[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C,1.090759325,0.987167005,0.976761825,0.952046997,67533011,54649465.0,"(3r)-2-[(r)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-n-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
+BRD-K33922546,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)Cc1ccccc1,1.627345229,1.080642943,1.002553866,0.993385931,68081830,54615753.0,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(2-phenylacetyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide"
+INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1.1239,1.021267845,0.991154104,1.001413614,68232779,3715.0,indomethacin
+BRD-K66283012,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)Nc1ccccc1,0.956026895,1.017903412,0.997771614,0.967078893,68237967,54616628.0,"4,4,4-trifluoro-n-[[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+LEUCODIN,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,0.91763,0.93338732,0.992599632,0.839337634,68422175,291264.0,achillin
+BRD-K63473855,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,0.963673301,1.054772221,1.005298414,0.923287471,68456905,44505862.0,"3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea"
+CEFTAZIDIME,CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,1.052,1.024376829,1.012736874,0.911333055,68523571,2650.0,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+BRD-K77906814,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)S(=O)(=O)c1ccccc1Cl)CC(=O)NCCc1ccncc1,0.943546086,0.981375114,1.006142716,1.036855078,68568963,,
+BRD-K40871273,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.901093086,1.028684729,0.832750412,0.970053203,68586923,44499391.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.73259,0.952994683,0.940632036,0.827978978,68663062,4211.0,mitotane
+BRD-K40879154,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccccc1,0.953519858,0.839598815,0.985489958,0.923340893,68669621,44488337.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-phenylurea"
+BRD-K14534729,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1cccc2ccccc12,1.078753645,1.000944956,0.983918614,1.007930386,68673755,44485468.0,"3-cyclohexyl-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-8-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+ACEMETACIN,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1.11405,1.059220036,1.00428888,1.284929436,68924188,1981.0,acemetacin
+BRD-K71149864,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,1.283555457,0.771690591,0.975930589,0.924376103,69143753,44620148.0,"n-[(3r,9s,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide"
+BRD-K19311311,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,0.715675226,0.848036882,0.994366811,1.018741678,69235121,44485693.0,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea"
+HOMIDIUM BROMIDE,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],0.212925,0.761138488,1.043795628,0.575317338,69338722,14710.0,ethidium bromide
+BRD-K42439884,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.014873271,1.072473185,0.991722228,1.004485917,69347833,44504712.0,"1-cyclohexyl-3-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K61069068,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)Cl,1.029758149,0.962629202,0.9860083,1.023046181,69352503,54618061.0,"n-[[(3s,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,4-dimethylbenzenesulfonamide"
+BRD-K80652460,COc1cccc(c1)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.035297811,0.956245047,0.992396446,1.036390067,69518357,54621154.0,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
+BRD-K59621720,CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(cc1)CO)Sc1ccc(cc1)C,1.395852057,0.975741818,0.996364912,1.099748548,69684657,23834904.0,"(2r,3r)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-n-propylpyrrolidine-3-carboxamide"
+BRD-K53903632,OCC(CO)N1CCC2(CCNCC2)CC1,0.941226416,0.997838058,1.009651239,0.966545298,69887821,56883956.0,"2-(3,9-diazaspiro[5.5]undec-3-yl)propane-1,3-diol"
+BRD-K75490489,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)C#Cc1cccnc1,1.044907536,1.01435495,1.021098277,0.936533971,70168696,54625290.0,"3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K95595243,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CCn1cc(nn1)CCO)C(=O)N(Cc1ccc(cc1)N1C(=O)c3cccc4cccc1c34)c1ccccc12,1.439607238,0.20456583,0.763841506,0.879742981,70201436,23777100.0,"(3r,3'r,4's,5'r)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
+BRD-K84598073,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.221586973,0.981342814,1.012075772,1.13772047,70213564,54615520.0,"4-(dimethylamino)-n-[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+BRD-K03230088,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)Nc1ccc2c(c1)OCO2,0.952930104,1.014256152,1.004381525,0.924432935,70432247,44500225.0,"1-(1,3-benzodioxol-5-yl)-3-[(3r,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K40984612,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)Nc1ccc2c(c1)OCO2,1.05398609,0.977415308,0.997828102,1.000893056,70558324,44500186.0,"1-[[(3r,9s,10s)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea"
+ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],0.973295,1.033675996,0.993974951,1.047064402,70624773,155434.0,acamprosate calcium
+BRD-K88866336,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F,1.110563131,1.015716775,1.012031423,1.049377483,70903808,56835362.0,"4,4,4-trifluoro-n-[[(10s,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n-methylbutanamide"
+BRD-K72749295,COC(=O)C1=CNC(=S)N1C,0.913794391,0.907102455,1.005568868,0.995807302,71164065,2821214.0,"1h-imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester"
+BRD-K61122325,COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1,0.949655695,1.025462443,1.017973296,0.992654263,71222283,60191357.0,"(6s,7r,8s)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one"
+ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.0432,1.035388132,0.99361763,1.06937934,71316659,68727.0,ropinirole hydrochloride
+BRD-K01264380,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)C#CCC1CCCC1,0.958958635,0.971321034,0.965614079,1.007037914,71422395,54631176.0,"1-[[(2r,3s)-8-(3-cyclopentylprop-1-ynyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K49594049,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)Nc1ccc2c(c1)OCO2,0.980136919,0.922891287,1.011227332,0.961454325,71502472,44504525.0,"1-(1,3-benzodioxol-5-yl)-3-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-A15234886,C[C@@H](SC(=S)N1CCOCC1)C(=O)O,0.999566098,1.080984687,0.995255096,0.98069711,71603871,754687.0,(2r)-2-(morpholine-4-carbothioylsulfanyl)propanoic acid
+BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.00237,0.730016361,0.8809729,0.430109648,71643669,5702182.0,ac1nwatq
+DELAPRIL HYDROCHLORIDE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,1.02637,0.946106165,1.00249028,1.256763639,71648095,21585224.0,delapril hcl;cv-3317;cv 3317;cv3317
+BRD-K97151324,NC(=O)NCC#Cc1ccc2c(c1)[C@@]1([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]1c1ccc(cc1)OCCO)C(=O)N1CCN(CC1)c1ncccn1)C(=O)N2,0.950112272,0.992419014,1.009708285,1.067125254,71670820,6729399.0,"3-[(3r,3'r,4's,6'r,8's,8'as)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea"
+BRD-A50482796,CCN(CC)c1ccc(cc1)N1CC=C[C@@]23O[C@@H]4/C=C\CCCOC(=O)[C@@H]4[C@H]2C(=O)N(CCO)[C@@H]3C1=O,1.133448789,1.001851455,1.029482391,0.957777366,71832715,,
+BRD-K01386948,CN(C)CCCNC(=O)C1CCNCC1,1.036988001,1.067877527,1.031081103,0.912615176,71840456,2186960.0,n-[3-(dimethylamino)propyl]piperidine-4-carboxamide
+BRD-K87920761,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc(cc1)C(=O)O,0.785691458,1.016634945,1.045986087,1.008244111,71845112,54638122.0,"4-[[[(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-A45628729,C[C@H]1CCc2c(sc(c2C#N)/N=C/C=C/c2ccccc2)C1,1.066498647,1.076373123,1.05171172,0.939596697,71947238,,
+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)-c1nccs1,1.083651566,0.968296394,1.006242374,0.953996241,71975066,44496532.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-K17237409,Cn1cnc(c1)CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CC2)O1,0.964947924,1.0508266,1.018787003,0.94541805,72093232,54660550.0,"2-[(3s,6ar,8r,10ar)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[2-(1-methylimidazol-4-yl)ethyl]acetamide"
+BRD-K77611341,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)c1ccccc1,0.951887488,1.020111391,0.988847862,1.038208434,72388923,44617040.0,"n-[(3s,9r,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K16966765,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,1.749130801,0.983319648,0.992719853,1.125157708,72515409,44491571.0,"4,4,4-trifluoro-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
+BRD-K86832444,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)C#CCN(C)C,1.068434662,1.003828625,0.997049744,1.00949859,72523783,54625294.0,"(2r)-2-[(4r,5s)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol"
+BRD-K87221001,ONC(=O)CCCCCNC(=O)OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N1CCOCC1)C1CCCCC1,0.878387385,1.045595883,0.975998551,0.99635009,72534169,,
+PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,1.048895,0.901190619,1.009695592,0.739911335,72539403,4842.0,pipobroman
+BRD-K10373655,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.078571527,0.991648882,0.982908644,1.053073667,72568382,54617258.0,"n-[[(3r,9r,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylpyridine-4-carboxamide"
+BRD-K22485340,COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.187122052,1.00753353,1.00750536,1.006352916,72635460,54630408.0,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
+PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.75807,0.25448616,0.130973258,0.239089149,72653488,4692.0,"4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
+BRD-K10342752,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1c(noc1C)C,1.001041604,0.983075447,0.981611509,0.963995511,72740962,44489592.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K87056173,CCOc1cc(nc(n1)N)C,0.90955965,1.009224484,0.970836239,1.009081539,72930541,586768.0,"2-pyrimidinamine, 4-ethoxy-6-methyl-"
+BRD-K56634255,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.295300043,0.961350049,0.955872785,1.004897089,72975592,54618307.0,"(2r)-2-[(4r,5s)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol"
+BRD-K52012504,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)C1CCOCC1)CC(=O)NCc1cc(ccc1F)F,1.011591949,1.048617797,1.021406824,0.950794278,73167474,54646337.0,"n-[(1s,3s,4as,9ar)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide"
+OMEPRAZOLE,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,1.005555,1.023982008,1.012305978,1.253199598,73362195,4594.0,omeprazole
+BRD-K21386717,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,0.930359552,0.987358347,0.854418012,1.046118652,73381252,60187732.0,"1-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea"
+BRD-A45323965,OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1C(=O)OCC2=C,0.997062679,1.147860102,1.020064135,1.08601872,73580682,131136413.0,"(4as,6s,7s,7as)-6-hydroxy-7-(hydroxymethyl)-4-methylidene-5,6,7,7a-tetrahydro-4ah-cyclopenta[c]pyran-1-one"
+BRD-K28267568,Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CC2)O[C@H]1CO,0.892052574,1.020868244,1.017536895,0.967237316,73595035,54644963.0,"n-(cyclopropylmethyl)-2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide"
+BRD-K59501943,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,1.186917916,1.10616004,1.019769831,1.166594481,73678535,44488347.0,"4,4,4-trifluoro-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide"
+BRD-K28667793,NC(=O)c1cnccn1,0.839365374,1.015409997,1.023680496,1.039837071,73722151,1046.0,pyrazinamide
+BRD-K19088586,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C#CCN(C)C,0.950575252,1.002773064,1.002208097,0.926631838,73748233,54626676.0,"n-[[(2s,3r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K21494296,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,1.104173732,1.118068976,0.99812746,1.007113034,73783238,44498930.0,"n-[(2s,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-fluorobenzenesulfonamide"
+BRD-K14081816,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.870103243,1.014324666,0.998377011,1.003818007,73921626,44494778.0,"n-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K81301876,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)Nc1ccccc1,1.000249816,1.040976859,1.006562376,1.058105949,74052001,44503831.0,"1-[(3r,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea"
+BRD-K03345385,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)/C=C/c1ccccc1,1.162926458,1.026551872,1.049838674,0.907557709,74224230,,
+BRD-K00405906,Oc1cc(cc(c1)O)O,0.992910736,1.002406617,0.961225865,1.023719022,74237492,359.0,phloroglucinol
+BRD-K88634845,COc1ccc(cc1OC)-c1cn(nn1)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C(C)C,0.958717783,0.953305074,1.015781471,1.05567593,74279216,25042047.0,"(2s)-n-[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide"
+BRD-K82355715,CCc1nnc(s1)NC(=O)c1nnc[nH]1,0.957210072,1.000242454,0.987333262,1.021467768,74337315,1238102.0,"n-(5-ethyl-1,3,4-thiadiazol-2-yl)-1h-1,2,4-triazole-3-carboxamide"
+BRD-K40564411,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)Br,1.194068382,0.969444513,1.047233903,0.991309955,74367614,46903813.0,"n-[[(2r,3s)-8-bromo-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-n-methylbenzenesulfonamide"
+BRD-K58780352,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,0.907190199,0.862154833,0.971257184,0.838108577,74654035,44617191.0,"4-chloro-n-[(3r,9r,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide"
+BRD-K49803681,CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2ccc3c(c2)OCO3)C=C1,0.940973449,0.995727107,1.004596106,1.033952977,74676137,54642941.0,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K84191172,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)c1ccc(cc1)C,1.0923727,1.039240581,0.975114297,1.061967985,74892307,44495589.0,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K63979838,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccccc1,1.074392442,1.000851228,0.960725783,1.000380604,74916348,44486563.0,"1-[[(2r,3s)-8-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K12961310,NC(=O)NC1=Nc2ccccc2NC1=O,1.168184885,0.967854765,0.981150728,1.051514914,75131608,1090530.0,(3-oxo-4h-quinoxalin-2-yl)urea
+BRD-K03347415,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.979338355,0.958081934,0.80361272,1.057898991,75354090,54616781.0,"n-[[(3r,9s,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-K27650523,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1ccccc1F,1.251760755,1.00366665,1.001919499,0.959628509,75403575,54648491.0,"2-[(1r,3r,4ar,9as)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(2-fluorophenyl)methyl]acetamide"
+BRD-K83330927,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.047915093,1.018335826,0.969924251,1.023331179,75516500,44620605.0,"1-[[(3s,9r,10r)-16-(cyclohexylcarbamoylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea"
+CINCHONIDINE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.85131,0.923669275,0.996601815,0.93892395,75610227,2757.0,alpha-quinidine
+BRD-K80009341,CN1CCN(C)C2(CCN(CC2)C(=O)c2ccn[nH]2)C1=O,1.204986085,0.97211327,0.986030354,0.982041695,75816131,97495672.0,"1,4-dimethyl-9-(1h-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one"
+BRD-K25734452,COc1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2,1.110661919,1.031386134,0.986966962,1.030009653,76051781,54646560.0,"n-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-6-yl]-3-methoxybenzenesulfonamide"
+BRD-K96948125,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,1.017709434,1.027257579,0.990320768,1.011113583,76101819,44487264.0,"1-[(2r,3s)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea"
+BRD-K49040541,OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccc2c(c1)OCO2,0.817978674,1.02916812,1.013671516,1.043463296,76116788,54639821.0,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide"
+BRD-K50810676,COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1N(C)CCc4cc(c(cc41)Oc1cc(ccc1O)O[C@@H]3N(C)CC2)OC,0.879314271,0.994304571,0.971167995,0.990147911,76117961,6708697.0,"(1s,16s)-10,25-dimethoxy-15,30-dimethyl-7,17,23-trioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
+BRD-K92938056,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)CCC(F)(F)F,1.082157854,0.955392301,1.004346188,1.046545308,76238882,44489896.0,"n-[(3r,9r,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide"
+BRD-K98675150,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)NC1CCCCC1,1.030205851,0.96685581,1.006568848,0.953045365,76361076,44499071.0,"1-cyclohexyl-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea"
+BRD-K03093012,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)c1c(noc1C)C,1.005318146,1.041788602,0.986863139,0.997978573,76369916,44497817.0,"4-[[[(2s,3s)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K47218004,CC(C)CC(=O)N1CCC(N)CC1,1.074360346,0.935474606,0.995703223,1.041831773,76639233,16774342.0,1-(3-methylbutanoyl)piperidin-4-amine
+BRD-K06847078,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1cccc2ccccc12,0.983332945,1.093180754,0.970647517,1.009732436,76756708,44495289.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea"
+BRD-K00397681,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,0.976499988,0.92754957,0.945352148,0.640578712,76772562,44537720.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide"
+BRD-K90733503,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O)C(=O)O,0.842728504,1.030415499,0.982398838,1.002951071,76846542,27447.0,cephalexin
+BRD-K13605295,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,0.9234551,0.995348486,0.998459329,1.003123965,77246678,44498321.0,"1-[[(2r,3r)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-A42615868,NC1=NC(=O)c2nc(n(c2N1)[C@H]1O[C@H]2COP(O)(O)O[C@@H]2[C@@H]1O)Br,0.967978312,0.996592,1.015548968,1.043749072,77334280,,
+BRD-K88210938,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,1.053442203,0.963777049,1.006028345,0.963385575,77400548,44499378.0,"3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K48933174,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CC1)-c1ccc(cc1)C(=O)N(C)C,1.1012677,0.9636716,0.968900476,1.010931504,77523625,54621679.0,"4-[(2r,3r)-2-[[cyclopropanecarbonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-8-yl]-n,n-dimethylbenzamide"
+BRD-K34757040,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)/C=C/c1ccccc1,0.956096933,1.025779384,0.987737452,0.937703152,77757657,,
+BRD-K68476101,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)CC1CC1)O2)[C@@H](C)CO,0.887178026,1.013145142,0.984542973,0.942492804,78062665,44493409.0,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide"
+BRD-K03925217,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1ccc(cc1)F,0.991042911,1.007797049,0.990579176,0.940183082,78100955,44483555.0,"4-fluoro-n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide"
+BRD-K20347745,CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.224964304,0.96740559,0.988787546,0.955731233,78105309,54618137.0,"n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n,1-dimethyl-4-imidazolesulfonamide"
+BRD-K47501069,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN([C@@H](C)CO2)C(=O)Cc1cccnc1,0.883951715,1.052695027,0.971094147,1.029768,78191837,54631487.0,"2-methoxy-n-[(4s,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide"
+BRD-K22429181,CC1=C(/C=C/C(=C/C=C/C(=C/CO)C)C)C(C)(C)CCC1,0.987882888,1.034392559,1.015896307,1.068933618,78219992,1071.0,9-cis retinol
+BRD-K10360511,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCc1ccncn1,1.031793587,1.02171079,1.040848697,0.97015771,78245448,,
+BILIRUBIN,C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,0.991235,1.13045272,0.992932781,1.214154611,78362017,250.0,3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-1h-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-1h-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl)propanoic acid
+BRD-K84320962,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1c(noc1C)C,0.973364856,1.036306735,1.018893377,0.95249961,78508130,44496544.0,"1-[[(2r,3r)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K65663762,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,0.928683811,1.040315767,1.014046193,1.027095433,78609902,44495014.0,"4-[[[(3s,9r,10r)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid"
+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-K09288854,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#CCNC(=O)N,1.064081528,1.05585846,1.082282476,1.001123213,78691624,6732025.0,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate"
+BRD-K26985359,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#CCC1CCCC1,1.168063664,0.902131671,0.986115787,0.953307777,78748897,54627587.0,"n-[[(4s,5r)-8-(3-cyclopentylprop-1-ynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-(dimethylamino)-n-methylacetamide"
+BRD-K70873904,OCCC[C@@H](O)c1ccc(cc1)OCCO,0.962922239,0.998092813,0.978023239,0.985958467,79077385,23748192.0,"(1r)-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol"
+BRD-K52618112,OCCNCC(=O)Nc1ccc(c(c1)Cl)F,0.915915574,1.036913066,1.004422271,0.951855838,79198770,3888635.0,n-(3-chloro-4-fluorophenyl)-2-[(2-hydroxyethyl)amino]acetamide
+BRD-K01028262,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)Nc1cccc2ccccc12,1.142888607,0.991619846,0.981045608,0.965647943,79263529,54615913.0,"n-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide"
+BRD-A92974210,CCCC[C@@H](CC)COc1ccc(c(c1)O)-c1nc(nc(n1)-c1ccc(cc1O)OC[C@@H](CC)CCCC)-c1ccc(cc1)OC,1.2602871,1.020163184,1.015065484,1.012276397,79301715,136218979.0,"5-[(2s)-2-ethylhexoxy]-2-[4-[4-[(2r)-2-ethylhexoxy]-2-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol"
+BRD-K04961490,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,1.027668229,1.002258652,0.988978692,0.921250072,79488654,71759963.0,"n-(2-aminophenyl)-4-[[[(3s,9r,10r)-16-(dimethylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide"
+BRD-K59551651,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)c1ccncc1,1.000364863,1.072033501,0.993919468,1.01292638,79678947,49843319.0,"n-[(3s,9r,10r)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide"
+BRD-K69619962,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1,0.660858863,0.946261011,1.026041507,0.970759491,79742038,44500500.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide"
+BRD-K80592905,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)C1CCCCC1,0.881537206,1.005628453,1.022853071,1.077731309,79809651,44618031.0,"n-[(3r,9s,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K70669097,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1Cl)Cl,0.893807263,0.944283127,1.03452045,0.856339643,79939864,60194019.0,"3-(2,3-dichlorophenyl)-1-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea"
+BRD-K91850687,C[C@@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.004084661,1.024409234,0.982797141,1.035009803,80003331,44491487.0,"n-[(3r,9s,10r)-9-[(dimethylamino)methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide"
+BRD-K25887980,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1ccc(cc1)Cl,1.134678889,0.979518911,1.035873998,1.025963031,80009920,44492477.0,"1-[[(2r,3r)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K23496074,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)Nc1ccc(cc1)C(F)(F)F,1.251607872,0.956332449,0.994181345,0.898239558,80177172,46903788.0,"1-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K82250483,CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,0.94807164,0.994968712,1.018293464,0.895236732,80206790,54641633.0,"2-[(2r,3r,6r)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyrrolidin-1-ylethyl)acetamide"
+BRD-K75822304,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1Cl)CC(=O)NCc1ccccc1Cl,0.859750375,1.045704069,1.013827011,0.996487779,80375749,54660273.0,"2-[(3r,6as,8s,10as)-1-(2-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(2-chlorophenyl)methyl]acetamide"
+BRD-K86386124,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)C1CC1,1.077539003,0.993586411,1.010820963,1.031119051,80423285,54614183.0,"4-[[[(2s,3s)-9-(cyclopropanecarbonylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K55023740,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.088152284,0.968466517,1.025317767,1.023648588,80507847,44617616.0,"n'-(2-aminophenyl)-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K87202646,NNC(=O)c1ccncc1,0.982860181,1.035037687,0.999439577,0.96293376,80513532,3767.0,isoniazid
+BRD-K91413045,C=CC(=O)NCCN1CCOCC1,0.880186421,1.054679726,0.983521356,0.996128575,80686525,10241489.0,"2-propenamide, n-[2-(4-morpholinyl)ethyl]-"
+BRD-K02669775,COc1cc2ccnc(c2cc1OC)CCCN,0.83365234,1.031894623,0.991059589,0.964563742,80918276,33679080.0,"3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine"
+BRD-K94514581,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)F)OCCCC[C@@H](C)O2)[C@H](C)CO,0.976252076,0.962419987,1.008852276,0.995359434,81070610,44502276.0,"3-(4-fluorophenyl)-1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K47904581,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.953289096,1.023567032,1.036454977,0.939585335,81089793,44506353.0,"n-(2-aminophenyl)-4-[[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K35965314,CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)Cc1cc(on1)-c1ccccc1,1.269412776,1.132034158,1.00165625,0.989154502,81204556,54631463.0,"n-[(5s,6r,9r)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[(5-phenyl-3-isoxazolyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide"
+BRD-K20515494,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl,0.850826477,0.365768482,0.171375531,0.585285708,81391310,44537770.0,"4-chloro-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide"
+BRD-K07057306,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)C1CCCCC1,0.994593839,0.935489384,1.010220771,0.98353352,81395221,44620342.0,"n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K77789137,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)C1CC1,0.850575506,1.010418467,1.00210755,0.986007348,81536575,44488519.0,"4-[[[(2s,3s)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K93204958,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)c1cc(nn1C)C,1.03945026,1.008299765,0.989489524,0.983639142,81632052,44495255.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+BRD-K90180607,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)c1cnccn1,1.050740382,1.012809898,1.005874163,0.968134182,81727769,44499937.0,"4-[[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(pyrazine-2-carbonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid"
+ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.3682,0.574167262,1.036844226,1.03105037,81740774,77998.0,"5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; but-2-enedioic acid"
+BRD-K38395157,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1ccc(cc1)C,0.966850482,1.016028158,0.989748887,0.986174769,81839998,44498737.0,"1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K34690571,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.025415723,0.949794009,1.009345433,1.08080912,81915909,44498635.0,"4,4,4-trifluoro-n-[(3r,9s,10s)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+BRD-K30821852,FC(F)(F)c1ccc(cc1)C[C@@H]1CCn2cc(nn2)COC[C@H](NC(=O)[C@@H](CCn2cc(nn2)COC[C@H](NC1=O)c1ccccc1)Cc1ccc(cc1)C(F)(F)F)c1ccccc1,1.132802968,0.992414035,1.032461304,1.142277372,82395951,71759837.0,"(4r,7r,17r,20r)-7,20-diphenyl-4,17-bis[[4-(trifluoromethyl)phenyl]methyl]-9,22-dioxa-1,6,12,13,14,19,25,26-octazatricyclo[22.2.1.111,14]octacosa-11(28),12,24(27),25-tetraene-5,18-dione"
+BRD-K55164454,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccccc1F)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.213685709,0.975278629,0.995192525,0.927357633,82515295,54647085.0,"2-[(1r,3r,4ar,9as)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(4-phenoxyphenyl)methyl]acetamide"
+BRD-K05957211,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NS(=O)(=O)C,0.967310835,0.991073914,0.963435169,0.992078187,82579082,44507152.0,"n-(2-aminophenyl)-4-[[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K14416349,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)F,1.188944652,1.033820729,1.044164214,1.00818324,82598490,54617013.0,"4-[[[(3r,9r,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid"
+SAXAGLIPTIN,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,1.0685,1.050712077,1.010821427,1.006321295,83199185,58391580.0,"2-azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2r)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1s,3s,5s)-"
+BRD-K36991001,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NC1CCCC1,1.113543443,1.007535004,1.022862005,1.041922093,83222569,54648963.0,"2-[(1s,3s,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-cyclopentylacetamide"
+BRD-K96457828,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)C1CCCCC1,1.193169887,1.038276611,1.033335383,1.063986466,83247694,44501824.0,"n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K08141604,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1)C#Cc1cccc(c1)F,1.089479914,1.043424439,0.977481592,0.992473412,83360252,46903419.0,"n-[[(4r,5s)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide"
+CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+],0.2169,0.863608077,1.021003917,0.976379518,83467402,13794.0,sodium 4-[2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate
+BRD-K82619993,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1cccs1,1.100260284,1.038094115,1.003101755,1.065617366,83539464,44484300.0,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide"
+BRD-K20147687,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,0.754955318,0.898179454,0.98114233,0.972236196,83562991,44617662.0,"n-[(3r,9s,10r)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide"
+BRD-K23926976,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)c1ccc(cc1)C,1.175710339,0.984200863,1.010758414,0.908566562,83691138,44503054.0,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide"
+BRD-K49389293,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,0.848399001,1.093837633,0.96906391,1.011527674,83744952,44501484.0,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide"
+BRD-A01390261,N[C@@H](CC(=O)Nc1ccc(cc1)Cl)C(=O)O,0.97761765,0.96966276,1.013765634,1.043310095,83897482,748898.0,(2s)-2-amino-4-(4-chloroanilino)-4-oxobutanoic acid
+BRD-K69968541,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)NC1CCCC1)-c1cccnc1,1.003440892,1.04255312,1.013777053,0.995312433,83932571,54619290.0,"3-cyclopentyl-1-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
+BRD-K07670650,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccccc1,1.276173786,1.020650208,0.980266735,1.039693721,83951485,44486460.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide"
+BRD-K47690943,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)c1ccccc1,1.087854919,0.963513743,0.997341199,0.982373348,84095316,44490959.0,"n-[[(3r,9r,10r)-16-(benzenesulfonamido)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-n-methylbutanamide"
+BRD-K33015195,O[C@@H]1CN[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2COC1,0.947217381,1.041564697,0.979027421,1.001024052,84271971,54658486.0,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid"
+BRD-K59990876,CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c1cccc(c1)OCCO)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O,1.213917939,1.131588673,0.984353966,0.9576722,84330805,23863728.0,"4-[(3s,6s,7r,8ar)-7-[4-(dimethylamino)butylcarbamoyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium"
+BRD-K84761515,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)C1CC1,0.930884171,0.999100069,0.983706858,0.961325353,84694735,44504812.0,"n-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide"
+BRD-K80807816,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCCc1ccccc1,1.116137833,0.990700497,0.984540295,1.03765862,84713022,54646738.0,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K35236059,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C#N,1.095300521,0.977581236,1.026450884,0.984155175,84815057,44505373.0,"4-cyano-n-[[(8r,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K70094084,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)c1ccc(cc1)-c1nccs1,0.888061188,1.023071765,0.979360745,0.947150115,84820423,44493428.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-K53899816,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,1.12257191,0.948481656,0.980405071,1.070159155,84845701,44537776.0,"n-[(2r,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide"
+BRD-K99514030,CNC(=O)[C@H]1C[C@@H]2CN(C[C@@H]2N1C)Cc1cnn(c1)C,0.943824949,1.040120006,0.982866685,1.052268851,84930470,134689200.0,"(2r,3ar,6ar)-n,1-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide"
+BRD-K88423724,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)Nc1ccc(cc1)F,1.153609327,0.897003018,0.986052813,0.91094074,85039934,44618667.0,"1-(4-fluorophenyl)-3-[(3r,9s,10r)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K92147435,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.97006727,1.006528517,0.996743503,0.984103182,85086777,54624310.0,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
+BRD-K98834634,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.041049197,1.023605013,1.032465349,0.944301553,85098415,44507216.0,"n'-(2-aminophenyl)-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K23200057,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)CCCN(C)C,0.948293258,0.969511293,0.984432589,1.050089116,85115248,45480093.0,"4-(dimethylamino)-n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+BRD-A02501536,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2)[C@H](C)CO,0.925077842,1.024706118,0.997011146,0.951322521,85253544,,
+BRD-K25604269,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C,1.016565976,0.993306646,0.981503351,0.991201856,85324600,44484144.0,"1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K07060908,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)C,0.904766483,0.981910604,1.017379602,0.949939144,85398252,44202967.0,"4-[[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid"
+TOLPERISONE HYDROCHLORIDE,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl,1.00132,0.996517603,1.003330942,1.142387003,85515401,92965.0,tolperisone hydrochloride
+BRD-K90110562,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Cn1cnnn1,0.961812847,1.069822165,0.985246052,0.99398766,85607937,44487294.0,"n-[(2r,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K01204252,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc(cc1)F,0.828018302,0.933297229,1.036629222,0.877693114,85651056,44507443.0,"n-(2-aminophenyl)-4-[[[(2s,3r)-10-[(4-fluorophenyl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K28869266,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)C1CCCCC1,0.949149308,0.995178551,0.993208554,1.000477914,85754388,44503067.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide"
+BRD-K95963199,NCC(=O)Nc1ccc(c(c1F)F)F,0.939925382,1.016646719,1.000345078,1.055718149,85985889,2095684.0,"2-amino-n-(2,3,4-trifluorophenyl)acetamide"
+BRD-K85613627,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)c1ccccc1,0.893805435,1.098113595,1.009169017,1.0397919,86031072,44502229.0,"4-[[[(3r,9s,10s)-16-(benzenesulfonamido)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid"
+BRD-K63861289,CCOC(=O)Nc1c[n+](no1)N1CCOCC1,0.862086969,0.984269185,0.989975019,0.949343365,86181222,4239.0,"molsidomine, european pharmacopoeia (ep) reference standard"
+BRD-K90334225,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)NC1CCCCC1,0.860848815,1.010643662,1.001431667,1.011732846,86272351,54614435.0,"n-(2-aminophenyl)-4-[[[(2s,3s)-9-(cyclohexylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K93060054,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.123383338,1.045028278,0.981926204,1.008986856,86278123,44489514.0,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K69672023,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.883502029,0.890259889,0.982216368,0.927277779,86294076,44619837.0,"n-[(3r,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide"
+BRD-K28178485,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@@](C)(O)[C@H](C[C@@]21O)OC(=O)/C=C/c1ccc(cc1)O,0.947074879,1.026720177,1.026267322,0.966495468,86301075,162910484.0,"methyl (1s,4ar,6s,7r,7as)-4a,7-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate"
+BRD-K23648827,CN(C)CCNC1=C(Cl)C(=O)NN=C1,0.915409173,1.056125509,0.985835208,0.992489477,86440710,722598.0,4-chloro-5-{[2-(dimethylamino)ethyl]amino}pyridazin-3(2h)-one
+BRD-A66661696,COC(=O)[C@H]1CNCCN1c1ccccc1,0.987195157,0.91265025,1.022949343,0.942388002,86493908,695856.0,methyl (2r)-1-phenylpiperazine-2-carboxylate
+BRD-K07362683,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)c1ccc(cc1)F,0.986906017,0.990785788,0.984421495,1.043373391,86505816,44499866.0,"n-[[(2r,3s)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K93690449,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)CCC(F)(F)F,1.015344284,1.06012644,0.997567897,1.085655476,86518430,44484556.0,"n-[(3s,9r,10s)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide"
+BRD-K44376831,CCO[C@H]1OC(=C[C@H]([C@@H]1CCCO)c1ccc(cc1)C#C)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2,1.105060922,0.983975088,1.007642152,1.02113436,86530896,16187144.0,"(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)((2s,3s,4r)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2h-pyran-6-yl)methanone"
+BRD-K01651303,CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccc3c(c2)OCO3)C=C1,0.966076791,0.976772482,1.005373851,0.956933391,86532270,54642939.0,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K52476750,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCC1)-c1ccc(cc1)C(=O)N(C)C,1.093261743,1.000805533,1.004797831,1.058998171,86600404,54618976.0,"4-[(4r,5s)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide"
+BRD-K95708926,COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/c1cc(cc(c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O,0.91417325,1.108706491,0.979669435,0.969365026,86748160,171318787.0,"(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-[2-[3-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-methoxyphenoxy]oxane-3,4,5-triol"
+BRD-K75828263,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CCOCC1)/C=C/c1ccccc1,0.852713009,1.016716345,1.004792261,0.870484413,86748267,,
+BRD-K85955502,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.822215958,1.015195819,1.017863903,1.022166342,87028617,54657645.0,"(3s,6as,8s,10as)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K90649428,OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(cc2)Cl)CC[C@H]1NS(=O)(=O)c1ccccc1Cl,1.140194286,1.029166395,0.999279531,1.048890593,87139750,54640558.0,"2-chloro-n-[(2s,3r,6s)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide"
+BRD-K69866218,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1cccc2ccccc12,1.135427916,0.993783499,1.040355054,1.023107997,87275803,44489534.0,"1-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea"
+BRD-K27389072,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N,0.971633146,0.968439794,0.997723628,1.004538583,87365752,44498136.0,"2-cyano-n-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K25125382,C[C@H](N)C(=O)O,1.154332055,0.993009147,0.978200063,0.96469882,87395595,5950.0,alanine
+BRD-A28909964,CN[C@H]1[C@H]2CN3CC[C@@H](O2)[C@@H]13,0.834532649,0.988910054,1.011567199,1.047694963,87451795,14488244.0,"(1r,3r,7r,8r)-n-methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine"
+BRD-A12543328,C=CCON1C(=O)[C@H]2[C@H]3O[C@@H](C=C3)[C@@H]2C1=O,0.939279868,1.070866155,0.967588411,0.967877196,87674866,,
+BRD-K90630139,CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12,0.783990504,1.032180022,1.02464534,0.960989997,87716586,2484.0,butenafine
+BRD-K12367028,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)c1cc(nn1C)C,0.956454865,0.993480544,1.023171666,1.039058402,87727691,44496260.0,"n-[(2r,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+BRD-K88545916,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,1.114460679,0.77527505,0.844948089,0.996973024,87731665,44491808.0,"n-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide"
+BRD-K16323731,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.937840926,1.059655055,0.983880812,0.984885822,87743512,54657644.0,"(3r,6ar,8r,10ar)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
+BRD-K85930698,Cc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC[C@H]21)CC(=O)NCc1ccc2c(c1)OCO2,1.214670837,0.953507341,0.995932729,1.000016507,87991738,54657810.0,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide"
+BRD-K71717488,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1cccc2ccccc12,1.027132285,0.934710968,0.962638976,1.024708194,88261588,44500744.0,"3-(4-fluorophenyl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-K96278022,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc2c(c1)OCO2,0.882817993,0.943239916,0.992047977,0.997908933,88384822,44507133.0,"n-(2-aminophenyl)-4-[[[(2r,3s)-10-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K04051187,O=C1CN(CCN1)C(=O)c1ccc2c(c1)OCO2,0.960997338,0.987450102,0.986749019,0.973717205,88411463,25524518.0,"4-(benzo[d][1,3]dioxole-5-carbonyl)piperazin-2-one"
+BRD-K23657553,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CCCCC1,1.003158947,0.964658931,0.877556532,0.945513226,88446139,44500949.0,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide"
+BRD-K06835601,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Nc1ccc2c(c1)OCO2,1.081896114,1.040954917,0.972709977,0.971906793,88507052,44501850.0,"1-(1,3-benzodioxol-5-yl)-3-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea"
+BRD-K03308716,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C#N)-c1cccc(c1)F,1.095593238,1.01684906,0.991212511,1.061850106,88532719,44505290.0,"4-cyano-n-[[(2r,3s)-8-(3-fluorophenyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K48364274,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)Nc1ccccc1,1.268806339,0.976314471,0.996353573,1.006632914,88795922,,
+BRD-K80205696,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#CC1CC1,0.932307778,1.020555815,1.033504673,1.035086672,88847464,54622347.0,"n-[[(4s,5r)-8-(2-cyclopropylethynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide"
+BRD-K22482035,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12,0.990223722,1.020330673,0.995896178,0.978274511,88913441,44485072.0,"1-[[(8s,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea"
+BRD-K09614555,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)Nc1cccc2ccccc12,1.452808275,1.060662009,0.962190229,1.048928735,89025711,44619089.0,"3-(1,3-benzodioxol-5-yl)-1-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K95406029,COCCN1C[C@H]2CN(C[C@H]2C1=O)Cc1cnn(c1)C,0.951289437,1.052695508,0.98241834,1.010838684,89158243,124815511.0,"(3as,6ar)-5-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1h-pyrrolo[3,4-c]pyrrol-4-one"
+BRD-K91242411,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccc(cc1)-c1nccs1,0.975204016,1.1279634,1.107575272,0.938526249,89198535,44486793.0,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide"
+BRD-K60486010,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)N(C)C,0.861693707,0.959231047,1.007876232,0.89971914,89247334,44502403.0,"3-(1,3-benzodioxol-5-yl)-1-[[(2r,3s)-9-(dimethylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-A79949183,OC[C@H]1O[C@@H](Oc2c(cccc2COC(=O)[C@@]2(O)[C@H]3C=C[C@@H](C2=O)c2ccc(c(c23)O)O)O)[C@H](O)[C@@H](O)[C@@H]1O,0.789986506,0.939233362,1.056903568,0.801525828,89277291,,
+BRD-K82196911,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,0.918174742,1.004538947,1.000561433,0.978562881,89364637,44504374.0,"1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K83782929,C[C@H]1CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.938572034,1.038072331,1.048658833,1.069063439,89399918,44496869.0,"4-(dimethylamino)-n-[[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide"
+BRD-K01797804,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,1.087871558,1.012608145,1.001096601,0.972891641,89478408,44202723.0,"n-[(2s,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-fluorobenzenesulfonamide"
+BRD-K85730235,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,0.933166829,1.056989407,0.997807445,0.962460957,89527575,44487092.0,"1-[[(2s,3s)-8-(cyclohexylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea"
+BRD-K29653726,CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1,0.976167515,0.989890372,0.989173251,0.996991598,89654462,5284627.0,topiramate
+BRD-K11514120,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.929940871,0.967583202,1.026741243,1.026084817,89723610,44507265.0,"n'-(2-aminophenyl)-n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K23492005,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CCn1cc(nn1)[C@H](O)c1ccccc1)C(=O)N(Cc1cccc(c1)N1CCC1=O)c1ccccc12,1.218683517,1.022761945,1.004351801,1.018809894,89899311,23806830.0,"(3s,3's,4'r,5's)-5'-[2-[4-[(r)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
+BRD-M26598983,O[C@@H]1CS[C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1,0.967580301,1.073674018,1.037854905,0.95339829,90129609,122364119.0,"(3s,3as,6as)-3-hydroxy-5-phenyl-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione"
+BRD-K11298314,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.967931349,0.965793346,1.008961865,1.039588931,90196430,44616978.0,"n-[[(3s,9s,10r)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide"
+BRD-K43541281,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,1.074332273,1.042918406,1.017989042,1.134055295,90283779,44503604.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide"
+BRD-K46525603,Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)NCc1ccc(c(c1)Cl)Cl,1.194718088,0.987594974,0.99859907,1.04887754,90449293,54659818.0,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide"
+BRD-K71069290,Cc1nc(c(o1)C)CN,0.949241286,0.903405845,0.986750475,0.972235089,90476024,16658924.0,"(2,5-dimethyl-1,3-oxazol-4-yl)methylamine"
+BRD-K10574098,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)Nc1c(noc1C)C,0.856177939,0.984362472,0.966961434,1.022461119,90476627,54618003.0,"1-[[(3s,9r,10s)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea"
+BRD-K51102532,COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F,0.744058753,0.959149852,0.989630578,0.988354008,90606728,9892815.0,n-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
+BRD-K86926594,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)Cc1cccc(c1)C)-c1cc2ccccc2o1,1.311367133,0.845128399,0.972849511,1.062586258,90639890,44505272.0,"(2r,3s)-8-(1-benzofuran-2-yl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one"
+BRD-K98142885,CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]2C(C)(C)[C@@]12OC(=O)CCCCCCCCC,1.171975661,0.835998532,0.064660259,0.962252309,90715706,24058664.0,"[(1r,2s,6r,10s,11r,13r,14r,15r)-13-decanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate"
+BRD-K53587080,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,0.92849881,1.059608656,0.974075045,1.001232092,90968187,44503251.0,"n-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K60447484,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,0.914867387,1.052005882,1.015349573,0.994706083,91459740,44202022.0,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K81045153,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccccc1,0.865705832,0.981350524,1.012186074,0.907194421,91460738,44507048.0,"n-(2-aminophenyl)-4-[[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K70009865,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1cccc(c1)O,0.545529231,1.064071257,1.0329524,0.955475966,91544834,46903278.0,"(10r,11s)-10-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
+BRD-K82506675,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]13CCN(CC1)S(=O)(=O)c1ccccc1)C(=O)c1cnccn1,0.915573194,1.037676877,0.987941025,1.009749242,91600515,134829601.0,"[(1r)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-pyrazin-2-ylmethanone"
+BRD-K29290379,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)c1cn(cn1)C,0.940459419,0.991042142,1.038194252,0.959490848,91607320,44493456.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide"
+BRD-K69177378,OC[C@@H]1[C@H]2CN3C(=O)C=CC=C3[C@H]2N([C@H]1C(=O)NCCN1CCCC1)C(=O)c1ccccc1,0.904922894,0.997485289,1.010015585,0.929879715,91616037,54662184.0,"(2r,3r,3as,9bs)-1-benzoyl-3-(hydroxymethyl)-6-oxo-n-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2h-pyrrolo[2,3-a]indolizine-2-carboxamide"
+BRD-K97924529,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(c(c1)Cl)Cl)O2)[C@@H](C)CO,1.141667206,0.903289915,1.009634299,1.071444697,91622158,44486693.0,"1-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea"
+RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.930255,0.946182016,0.989111314,0.820350244,91768838,129228.0,rufinamide
+BRD-K19986058,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)F,1.071188717,0.896615163,0.991030765,1.005882555,91785749,44498987.0,"4-fluoro-n-[(2s,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide"
+BRD-K26521938,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.908022662,0.971379459,0.992332868,0.982448326,91793459,9691.0,"7-[(1r,2r,3r)-3-hydroxy-2-[(3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid"
+BRD-K47019532,Nc1ncnc(c1N)Cl,1.056364032,0.922583669,0.996680195,1.030832283,91942777,78010.0,"4,5-pyrimidinediamine, 6-chloro-"
+BRD-K07185092,Oc1ccc(cc1)[C@H]1[C@H](C[C@@H]2N1C(=O)CNC2=O)C(=O)OCCOc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)OCC=C)[C@]11C(=O)Nc3ccccc31)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.185527578,0.940357659,0.951135175,0.995127632,92013573,23777033.0,"prop-2-enyl (3r,3'r,4's,6'r,8's,8'as)-6'-[4-[2-[(6r,7s,8as)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate"
+BRD-K87264936,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)NC(=O)Nc1cccc2ccccc12,0.956722796,1.050822069,1.033041131,0.927715139,92148836,44618393.0,"1-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea"
+BRD-K31788299,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)N(C)C,1.027466165,1.031324447,0.985361831,1.054500841,92176825,44485144.0,"n-[[(3s,9r,10r)-16-(dimethylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,3,5-trimethyl-4-isoxazolesulfonamide"
+BRD-K34033512,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)Nc1c(noc1C)C,0.863174708,0.939923748,0.969582632,1.034028184,92205985,44497112.0,"1-[[(2s,3r)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K25801264,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)c1cccs1,1.21457944,0.912074331,0.973508761,0.688737843,92362447,54617548.0,"n-[(3s,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide"
+BRD-K00480404,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C2=O,1.071780922,0.992137851,0.987719503,0.985745187,92375551,44500454.0,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea"
+BRD-K09250627,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Cn1cnnn1,0.922330957,1.044125492,1.022740835,0.847621626,92432589,44485155.0,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K09104913,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)C#Cc1ccccc1F,1.118140572,0.961972401,0.983041164,0.889872106,92550714,54620856.0,"n-[[(2r,3r)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+SILIBININ,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,0.97345,0.981741632,1.014030462,0.953838325,92593358,5213.0,silymarin
+BRD-K42901039,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)NC1CCCCC1,0.912349204,1.083940386,0.975189579,1.004119912,92632400,44490185.0,"1-[[(2s,3s)-8-(cyclohexylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
+BRD-K17430434,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)c1ccccc1,1.039207825,1.016940232,0.988775057,1.054235084,92679794,44504507.0,"n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide"
+BRD-K15256487,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)c1cccs1,0.972691161,1.016978399,1.013384804,0.931001595,92689508,44617970.0,"3-(4-fluorophenyl)-1-[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea"
+BRD-K90663183,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO,1.01552564,0.987266051,1.022407151,1.096554354,92760748,54644982.0,"n-[2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclopropanecarboxamide"
+BRD-K56106571,COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(cc2OC[C@@H]1C)NC(=O)Nc1ccccc1)OC,1.018934346,1.040301526,1.026684961,0.90068773,92784963,54632458.0,"1-[(5r,6r,9s)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea"
+BRD-K26879059,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,0.988542249,0.932127117,1.003499581,0.979339839,92828780,44494697.0,"3-(4-fluorophenyl)-1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K68318180,CC1C(=O)CCC1=O,1.048308997,0.969048897,1.005567433,1.03577069,92921937,13005.0,"2-methyl-1,3-cyclopentanedione"
+BRD-K28525981,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)CCC(F)(F)F,1.128864279,1.161471846,1.002523957,0.987326574,92987718,44489296.0,"4,4,4-trifluoro-n-[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(phenylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+],1.1029,1.060273291,1.010473379,1.079753123,93108600,27503.0,cromolyn sodium
+BRD-K40752097,c1ccc(cc1)-c1cccs1,1.057195722,0.987531612,1.007389671,1.017620485,93292071,69999.0,2-phenylthiophene
+NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.01495,1.147202136,0.99020133,1.208376431,93424520,4463.0,nevirapine
+BRD-K36575136,S=C1NCN(CN1)C1CCCC1,1.279009733,0.949934748,0.968693718,1.003690099,93506967,2824035.0,"5-cyclopentyl-1,3,5-triazinane-2-thione"
+BRD-A88074554,CCn1nnc2c1CCN([C@@H]2COC)S(=O)(=O)c1cn(cn1)C,1.007970916,0.959475279,1.009639746,1.125715117,93713534,97468594.0,"(4s)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4h-triazolo[4,5-c]pyridine"
+BRD-K05419687,CCCN1C(=O)Nc2nc([nH]c2C1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)Cl,0.963619885,1.098316454,0.057109964,1.040051638,93714683,44185871.0,"8-(4-{[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl}phenyl)-1-propyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione"
+BRD-K07019285,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1c(noc1C)C,0.712282854,1.079687014,0.951733794,1.000820298,93788049,44506321.0,"n-(2-aminophenyl)-4-[[[(2r,3r)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide"
+BRD-K61297696,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)CCC(F)(F)F,1.206181955,1.017636101,0.958136478,1.064638113,93943315,44618799.0,"4,4,4-trifluoro-n-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide"
+CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],0.195175,1.006287172,0.983879372,1.139185041,94206297,23675643.0,sodium cefamandole
+BRD-K54081907,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)Cc1ccccc1,1.155142662,0.967300204,1.039792903,0.902870201,94353106,44616701.0,"n-[(3s,9r,10s)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide"
+BRD-K87251881,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)C1CC1,0.867059417,1.065301207,0.96323017,1.036875088,94398455,44499451.0,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide"
+BRD-K52184420,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.271771467,0.95441835,1.023318577,1.040800545,94475860,54645920.0,"n-[(1s,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide"
+BRD-K84379098,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)NC1CCCCC1,1.336263412,0.856520613,1.02547666,0.997340775,94529826,44488814.0,"1-cyclohexyl-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea"
+BRD-K33119157,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)C1CC1,1.08486621,0.978323739,1.020908047,1.11262889,94563329,44498062.0,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide"
+BRD-A79560679,COc1ccccc1-c1cccc(c1)-c1nc(cc2c1[C@@H](CCO)N(C2)[S@@](=O)C(C)(C)C)C(=O)N1CCCCC1,1.054088178,0.99777327,1.035295803,1.109628872,94608829,,
+BRD-K24240358,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.111515939,0.891268274,0.896666507,0.840029156,94720615,44490144.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
+BUSSEIN,COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C,1.142,0.965239622,1.004898805,0.883280431,95131252,54679057.0,"[8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate"
+BRD-K41877135,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,1.130697109,0.844499487,1.08319145,0.886605282,95171431,44491700.0,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K31303045,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.164146316,0.786286594,0.568500701,0.834331638,95189493,44507288.0,"n'-(2-aminophenyl)-n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide"
+BRD-K70607332,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1ccncc1)C#CC(C)(C)O,0.988025496,1.001187096,1.003045051,1.00903508,95428966,54623476.0,"4-[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol"
+BRD-K75257563,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCCCC1)C#CC1CC1,1.24363435,0.93213397,0.983433525,1.012148823,95522671,54628337.0,"n-[[(4s,5s)-8-(2-cyclopropylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-K44568086,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.917029062,0.96405566,0.965994742,1.030801729,95762475,54616782.0,"n-[[(3r,9s,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide"
+BRD-K64266151,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)O)O[C@H]1CO,1.027910615,0.985913918,1.036122636,0.964662774,96055439,60182811.0,"2-[(2r,5s,6r)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]acetic acid"
+BRD-K97019106,CC(=O)N1CC[N+](C)(C)CC1,0.969963466,0.992382837,0.986443328,1.023946424,96102547,4392675.0,"1,1-dimethyl-4-acetylpiperazinium"
+BRD-K06457057,CO[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F,0.110032461,0.99771267,0.993152002,0.958668442,96154233,54649056.0,"1-[(2r)-1-hydroxypropan-2-yl]-1-[(2r,3s)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K28357022,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C,0.912787164,0.997410836,0.994871265,0.934047173,96159792,44486340.0,"n-[[(8s,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide"
+BRD-K28221251,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CC1)NC(=O)Cn1cnnn1,0.886175337,1.021549112,0.985718432,0.984145125,96229946,44504911.0,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide"
+BRD-K53721687,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1c(noc1C)C,1.225230714,1.081131766,0.984145056,0.979858189,96241508,,
+BRD-K40208230,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)C#Cc1ccncc1,1.017872459,0.789336375,1.014785448,1.036987518,96282452,54627940.0,"4-fluoro-n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-A47215198,OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)N[C@@H](COC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F)Cc1ccccc1,1.419539889,0.927934521,0.979133164,0.987859915,96357563,,
+GALANGIN TRIMETHYL ETHER,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,1.01257,0.992058534,0.983151688,0.923354844,96375978,117900.0,"galangin 3,5,7-trimethyl ether"
+BRD-K37303684,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO,1.240691033,0.937939469,1.012737035,1.00756892,96548567,54638394.0,"n-[2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide"
+BRD-K86949613,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)Nc1ccc(cc1)F,0.76471696,1.012173262,0.979867041,0.991542672,96564162,44489727.0,"n-[[(3r,9r,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide"
+BRD-K96429374,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccncc1,1.045768827,0.945491827,0.967035885,1.003748035,96659394,54627344.0,"2-fluoro-n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
+BRD-K55484529,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)c1cc(nn1C)C,0.937154377,1.077063262,0.974077785,0.962474259,96697427,44202716.0,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide"
+SULFANITRAN,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0.906875,0.90657256,1.047347767,0.783146391,96750330,5334.0,sulfanitran
+BRD-K85181516,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)N[C@H](C)c1ccccc1,1.158933977,0.976977185,0.995005997,1.031467233,96952743,46903829.0,"1-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(1r)-1-phenylethyl]urea"
+BRD-K98009730,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccccc1,1.041734355,0.979312403,0.995259787,0.999361697,96990166,44498869.0,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide"
+BRD-K38380126,CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,0.962292935,0.990297706,1.004870666,1.086446254,97349871,24808478.0,"(3ar,5r,6s,7r,7ar)-2-(ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5h-pyrano[3,2-d]thiazole-6,7-diol"
+BRD-K60296400,CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,1.10393256,1.107850214,0.997834881,1.01618425,97463134,44490289.0,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide"
+BRD-A97401209,COC(OC)[C@H](Cc1ccccc1)N(C[C@@H](NC(=O)C(Cl)(Cl)Cl)/C=C/c1ccccc1)[C@@H]([C@@H](O)Cc1ccccc1)c1ccc(cc1)OC,1.11542686,0.961653988,1.000692112,0.959713515,97727231,,
+BRD-K73013134,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2)[C@H](C)CO,0.999664341,1.04227927,1.008407701,1.050972523,97734533,44501655.0,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide"
+BRD-K74987780,OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(c2)F)C=C[C@H]1NC(=O)CN1CCOCC1,0.849578921,1.032569139,0.991760003,0.976930117,97942480,54641089.0,"n-[(3-fluorophenyl)methyl]-2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
+BRD-K51199165,ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NCc1cn(nn1)Cc1ccc(cc1)Cn1cc(nn1)CNc1ccc(cc1)C(=O)NCCCCCCC(=O)O,1.256957029,1.042612741,1.022999231,1.080137248,97982665,,
+BRD-K61753121,CCS(=O)(=O)N1CC[C@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)S(=O)(=O)c1ccc(cc1)C,1.167472998,1.006383115,1.015386575,0.932188215,98019766,60190094.0,"[(1r)-1'-ethylsulfonyl-7-methoxy-2-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol"
+BRD-K25013127,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,1.221313105,0.987298551,0.963280852,1.017325001,98026502,44617178.0,"1-[[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea"
+BRD-K49146472,CC(=O)n1cc(c2ccccc12)[C@H]1C[C@@H](OCc2ccc(cc2)COC(=O)NCCCCCC(=O)NO)OC(=C1)C(=O)N1CCN(CC1)Cc1ccccc1,1.123651547,0.982457005,1.010650018,1.016573765,98092535,,
+BRD-A20527803,CNC(=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)n1cnc2c(ncnc12)NCc1cccc(c1)I,0.999422108,1.023189062,1.024861119,0.912548195,98109260,6604809.0,tocris-1066
+BRD-K55434198,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,0.948278441,0.984818355,1.026800703,1.004339442,98293413,54618102.0,"1-[[(2r,3r)-8-(4-cyanophenyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea"
+BRD-K05563014,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)Nc1c(noc1C)C,0.954437372,1.030792955,0.956997658,1.000374561,98727590,49843020.0,"1-(3,5-dimethyl-4-isoxazolyl)-3-[(3s,9r,10r)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea"
+BRD-K92160509,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)CCCN(C)C,1.088586351,1.014347437,1.007435793,1.014479613,98796689,54614024.0,"4-(dimethylamino)-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide"
+BRD-K17727706,COc1ccc(cc1)Sc1ccc(cc1C#N)N(C(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl,1.132406669,0.855616839,1.007650636,1.02786299,98906496,49843050.0,2-chloro-n-(2-chlorobenzoyl)-n-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
+BRD-K41321368,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)c1ccccc1,1.022650115,0.98017308,1.072054547,1.03116721,98947617,46903781.0,"n-[[(3s,9s,10s)-16-(benzenesulfonamido)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide"
+BRD-K38118226,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)C,0.939281928,1.016737328,0.984071745,0.966147491,99357419,44503515.0,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide"
+BRD-K88253521,COc1ccc(cc1)CN1C[C@]2(CN(C2)S(=O)(=O)c2cn(cn2)C)c2c([nH]c3cc(ccc23)OC)[C@@H]1CO,0.804828313,1.011375964,1.006238609,1.028753914,99475517,,
+BRD-K55317700,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1cccc2ccccc12,0.966803699,0.971835949,0.961734177,0.91524205,99571373,44486199.0,"3-cyclohexyl-1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-10-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea"
+BRD-K49127060,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#Cc1ccccc1,1.04016054,1.020523013,1.007076973,0.984488997,99649648,54626990.0,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-2-ylacetamide"
+BRD-K11724263,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.874459547,1.032857365,0.985823125,1.024903961,99729525,44492035.0,"3-cyclohexyl-1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea"
+BRD-K68908437,CN(C)CC(=O)N1[C@H]2CN3C(=O)C(=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1CCC1)c1cccnc1,0.983348926,0.982694608,0.993044312,0.959125045,99927121,54661198.0,"(1s,9r,10r,11r)-n-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
+BRD-K33350536,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)C1CCCCC1,1.087588607,0.954034815,1.024331449,0.976909198,99992573,44501754.0,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide"