diff --git "a/example-data/wong24-sau-tox-5000.csv" "b/example-data/wong24-sau-tox-5000.csv"
new file mode 100644--- /dev/null
+++ "b/example-data/wong24-sau-tox-5000.csv"
@@ -0,0 +1,5001 @@
+Compound_ID,SMILES,Sau_R1_10uM,Sau_R2_10uM,Sau_Mean_10uM,HepG2_R1_10uM,HepG2_R2_10uM,HepG2_Mean_10uM,HSkMC_R1_10uM,HSkMC_R2_10uM,HSkMC_Mean_10uM,IMR90_R1_10uM,IMR90_R2_10uM,IMR90_Mean_10uM,Eco_stokes20_Mean,Abau_liu23_Mean
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+BRD-A50451275,Clc1ccc(cc1)[C@@H](NC(=O)C1CCN(CC1)Cc1ccc(cc1)Oc1ccccc1)c1cnccn1,0.201952646,0.126622432,0.164287539,0.793199364,0.905232344,0.849215854,0.990793939,1.038278497,1.014536218,1.098381391,1.061463687,1.079922539,,
+BRD-K76161260,CN(C)CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N(C)C1CCCCC1)c1nc2c(c(ccc2s1)C)C,0.187882493,0.140769475,0.164325984,0.924300727,0.638246886,0.781273806,0.45293928,0.367538,0.41023864,0.719197387,0.965856189,0.842526788,,
+BRD-K24593301,COc1cc(ccc1Nc1ncc(c(n1)-c1c[nH]c2ccccc12)Cl)N1CCC(N)CC1,0.12740176,0.201857023,0.164629391,0.072741788,0.065070233,0.06890601,0.063712024,0.057749789,0.060730907,0.054162382,0.054024719,0.054093551,,
+BRD-K98571029,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.162843366,0.166635017,0.164739192,0.081689675,0.077330092,0.079509884,0.704064039,0.670542544,0.687303291,0.124434553,0.082850672,0.103642613,,
+BRD-K78599730,CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O,0.171602462,0.15873012,0.165166291,0.211364492,0.194862887,0.203113689,0.203523831,0.188458051,0.195990941,1.117752453,1.124413485,1.121082969,,
+BRD-K87024524,NNCCc1ccccc1,0.143104689,0.187430657,0.165267673,1.025301432,1.019969588,1.02263551,0.983865545,0.98136908,0.982617312,1.016629785,1.001044339,1.008837062,,
+CLEROCIDIN,CC1CCC2(C)C(C=O)=CCCC2C1(C)CC1OC(O)C(=O)C12CO2,0.16012,0.17119,0.165655,0.885776139,0.803569208,0.844672674,0.974135545,0.994625024,0.984380285,0.774525339,0.701542101,0.73803372,,
+BRD-K23451248,Nc1ccc(c(c1)Cl)Sc1ccc2ccccc2c1Cl,0.164728399,0.166859938,0.165794168,1.03351827,1.032533861,1.033026066,1.02775718,1.021388553,1.024572866,1.151345209,1.035040223,1.093192716,,
+BRD-K50777342,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.179107719,0.152554669,0.165831194,0.913130651,0.922294085,0.917712368,0.887389655,0.917382881,0.902386268,0.90191226,0.902320928,0.902116594,,
+BRD-K99566976,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,0.177004876,0.154691716,0.165848296,0.152978499,0.150019122,0.15149881,0.152823389,0.267965814,0.210394602,0.676253832,0.821116728,0.74868528,,
+ARTHONIOIC ACID,CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1,0.16254,0.1693,0.16592,0.962382048,1.010385577,0.986383813,1.009877511,1.009276566,1.009577039,0.778643603,0.956710596,0.8676771,,
+BRD-K08439945,CC1(C)Cc2c(c(c(n2C1)CC(=O)O)-c1ccc(cc1)Cl)-c1ccccc1,0.176373007,0.155830991,0.166101999,0.971948757,0.966355496,0.969152127,1.003846063,1.010608115,1.007227089,0.971514662,1.008131489,0.989823076,,
+BRD-K54809849,S=C1NC=C(N1)c1ccccc1,0.117455511,0.217363925,0.167409718,0.96174815,0.985765973,0.973757062,0.996992301,0.982988063,0.989990182,0.968363167,0.947983829,0.958173498,,
+BRD-K26634012,CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)C,0.214009991,0.12200512,0.168007555,0.939742123,0.953762582,0.946752352,1.029640812,1.016231108,1.02293596,1.073980104,1.046785759,1.060382932,,
+BRD-K78355918,C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)O)[C@H](C[C@@]21C)OC(=O)C,0.187058627,0.150337165,0.168697896,0.994410172,0.943651811,0.969030991,1.118069757,1.027801999,1.072935878,0.916298257,0.919582051,0.917940154,,
+GARCINOLIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O,0.16676,0.17079,0.168775,1.021873393,1.379121073,1.200497233,0.933754094,1.00145155,0.967602822,0.934532899,1.019533149,0.977033024,1.0937,
+BRD-K00003489,CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C,0.183930245,0.153864756,0.168897501,1.005606551,0.979973795,0.992790173,1.006651805,0.98358051,0.995116158,1.042630808,0.996015591,1.0193232,,
+BRD-K43436647,NCCCN([C@H](CC#C)C1=Nc2cc(ccc2C(=O)N1Nc1ccccc1)Cl)C(=O)c1cccc(c1F)Cl,0.168914734,0.169274798,0.169094766,0.089300464,0.069131986,0.079216225,0.102858851,0.145190024,0.124024437,0.480387763,0.565691948,0.523039856,,
+LEOIDIN [10mg],COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,0.16411,0.17414,0.169125,1.044061569,1.040256918,1.042159244,1.020597587,0.991627211,1.006112399,0.867281331,0.967827807,0.917554569,0.98893,0.902815
+BRD-K01493587,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,0.169802886,0.168613178,0.169208032,0.785965498,0.605093358,0.695529428,0.995003924,0.835017222,0.915010573,0.816487784,0.957940392,0.887214088,,
+PRAXADINE HYDROCHLORIDE,Cl.N=C(N)n1cccn1,0.16962,0.16881,0.169215,0.918392058,0.884540165,0.901466112,0.995862967,0.996700196,0.996281581,0.785335323,1.035521378,0.910428351,,0.126555
+"2,4-DINITROPHENOL",O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.16421,0.17512,0.169665,1.011523664,1.060702136,1.0361129,1.044035705,1.031435571,1.037735638,0.910505464,0.656785401,0.783645433,,
+SARAFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.16591,0.17426,0.170085,1.038886634,1.138415239,1.088650937,0.990354131,0.984359948,0.987357039,0.892878664,0.810320309,0.851599486,,0.136855
+BRD-K51911221,CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(c3c(c(c21)O)C(=O)c1c(cccc1C3=O)OC)O)C(=O)CO,0.166137362,0.174146015,0.170141688,0.692981956,0.628874633,0.660928294,0.504385252,0.539019744,0.521702498,0.059947208,0.094834198,0.077390703,,
+BRD-K27091826,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.170672749,0.170322271,0.17049751,0.864990978,0.79526896,0.830129969,0.864040901,0.938431993,0.901236447,0.971450318,0.954824736,0.963137527,,
+BRD-A22262390,C[C@@H](Oc1ccccc1Cl)c1nc2ccc(cc2[nH]1)Cl,0.177596953,0.1634353,0.170516127,1.016494641,0.969234299,0.99286447,1.014026281,0.991713451,1.002869866,1.019570662,0.972435269,0.996002966,,
+GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.16421,0.17684,0.170525,0.984640355,0.975971759,0.980306057,0.983398304,0.980117613,0.981757958,0.990895939,1.318477378,1.154686658,,
+BRD-A65671304,CCOc1nc2cccc(c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(=O)O[C@@H](C)OC(=O)OC1CCCCC1,0.175226944,0.165864946,0.170545945,1.087927787,1.060046979,1.073987383,1.025067352,1.039406855,1.032237103,1.031002984,1.055580209,1.043291597,,
+BRD-K88186167,CC(C)c1onc(c1COc1ccc(c(c1)Cl)/C=C/c1cccc(c1)C(=O)O)-c1c(cccc1Cl)Cl,0.194966405,0.146403739,0.170685072,1.048324363,1.065108717,1.05671654,1.012504615,1.009668823,1.011086719,1.078970859,1.053518474,1.066244667,,
+ERYTHROSINE SODIUM,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],0.16622,0.17727,0.171745,0.963995286,1.00918736,0.986591323,0.974197148,0.954517982,0.964357565,1.035623649,1.108844304,1.072233977,0.86148,1.03635
+ANGOLENSIN (R),COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,0.17001,0.17374,0.171875,1.249232225,1.332838702,1.291035464,1.038600842,1.013805316,1.026203079,1.04522241,0.25088889,0.64805565,0.85613,
+BRD-K80343549,CC(C)(O)CC(=O)NCCn1ccc2ncnc(c12)Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F,0.172356729,0.172602223,0.172479476,0.886534673,0.998934801,0.942734737,1.015165488,1.039231342,1.027198415,0.915503525,0.854983836,0.885243681,,
+BRD-K91781484,S=C1SSC=C1,0.113641826,0.232408876,0.173025351,0.962596263,0.976522812,0.969559537,0.999258407,0.998262146,0.998760277,0.995705406,1.028986075,1.012345741,,
+BRD-K01276430,Brc1ccc2nc(nc(c2c1)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)Cc1ccccc1,0.176043398,0.170557663,0.17330053,0.572924851,0.384303429,0.47861414,0.413546953,0.357332195,0.385439574,0.054511803,0.060478187,0.057494995,,
+METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.1782,0.17017,0.174185,0.938653366,0.870323395,0.904488381,1.019105816,1.014108107,1.016606961,1.103587721,0.761943736,0.932765728,1.01322,
+BRD-K66681449,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.171216527,0.178075879,0.174646203,0.986318297,0.996350411,0.991334354,1.010884788,1.013582623,1.012233705,1.111359756,1.074875743,1.09311775,,
+BRD-A18937569,Clc1ccc(cc1)OCCN1CCC(CC1)C(=O)N[C@@H](c1ccccc1)c1ccc2ccccc2n1,0.186948424,0.162352397,0.174650411,0.975838922,0.951987782,0.963913352,1.038514706,1.030541183,1.034527945,0.976631954,0.904351597,0.940491776,,
+TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.16733,0.18202,0.174675,1.264174284,1.016902314,1.140538299,1.030376992,0.999280689,1.014828841,0.614477864,0.621491525,0.617984694,0.917425,0.84515
+BRD-K68300789,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCOCC1,0.231761971,0.118053537,0.174907754,0.995317896,0.989969459,0.992643678,1.003520335,0.982469214,0.992994774,1.018450491,1.07558943,1.047019961,,
+BRD-K92093830,COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@](O)(C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C(=O)CO)O,0.186162745,0.164546681,0.175354713,0.650811524,0.658390797,0.654601161,0.544040123,0.626515739,0.585277931,0.085180526,0.105764129,0.095472328,,
+RIFAXIMIN,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.17248,0.17842,0.17545,1.083025283,1.163456525,1.123240904,0.985486845,0.981879823,0.983683334,0.9629832,0.642238892,0.802611046,,
+MUPIROCIN,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,0.17025,0.18071,0.17548,1.022601966,0.979652865,1.001127415,1.006965108,1.015263173,1.01111414,0.964859717,1.071704381,1.018282049,,
+CHLORAMPHENICOL,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.17501,0.17722,0.176115,0.937252626,0.825448215,0.88135042,1.035635675,1.006413369,1.021024522,0.866016552,0.914006899,0.890011726,,
+CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[Na+],0.17458,0.17766,0.17612,0.978476632,0.945063328,0.96176998,1.004290021,1.013799957,1.009044989,0.89340365,0.939265975,0.916334813,,
+CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.[Na+],0.17396,0.17835,0.176155,1.007864419,1.087873317,1.047868868,1.009892039,1.009857115,1.009874577,1.253773471,1.072566972,1.163170222,,
+BRD-K18403280,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.161013387,0.192703205,0.176858296,0.938515331,0.986136443,0.962325887,1.00258817,1.007630257,1.005109213,0.963470681,0.902867049,0.933168865,,
+CEFTIOFUR HYDROCHLORIDE,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1.Cl,0.17439,0.17967,0.17703,1.011877663,1.137861913,1.074869788,1.015476867,1.021645896,1.018561381,0.850947183,1.148764141,0.999855662,,
+BRD-K64666509,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(cc1)Cl)C[C@]13CCN(CCc2ccccc2)CC1,0.212251921,0.142462026,0.177356973,0.150481794,0.164319137,0.157400466,0.059657693,0.05904733,0.059352512,0.553354578,0.483018946,0.518186762,,
+SERTRALINE HYDROCHLORIDE,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.17618,0.17883,0.177505,0.098414151,0.109377451,0.103895801,0.619920359,0.76560856,0.69276446,0.245371451,0.256462539,0.250916995,,
+PATULIN,O=C1C=C2C(=CCOC2O)O1,0.17885,0.17641,0.17763,0.215714552,0.214344766,0.215029659,0.038948502,0.038473443,0.038710972,0.275669362,0.189807423,0.232738393,,0.12209
+GENETICIN,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O,0.16958,0.18568,0.17763,0.995744543,1.220405546,1.108075045,1.00728447,0.996770288,1.002027379,1.178996796,0.908470978,1.043733887,,
+TOREMIFENE CITRATE,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.17745,0.17877,0.17811,0.113415348,0.110102625,0.111758987,0.04934249,0.049298268,0.049320379,0.277213773,0.232477017,0.254845395,,
+CEFDITORIN PIVOXIL,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,0.17043,0.1859,0.178165,1.068001808,1.067258501,1.067630155,1.001727261,0.998508997,1.000118129,0.917499531,1.209915961,1.063707746,,
+APRAMYCIN SULFATE,CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O.O=S(=O)(O)O,0.17317,0.18323,0.1782,1.005040394,0.947767473,0.976403934,1.008405646,1.007591524,1.007998585,0.87784782,0.870339268,0.874093544,1.20305,
+BRD-K54907283,C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)[C@@](C)([C@@H]5CC[C@]43C)C(=O)O)[C@@H]2[C@H]1C,0.173220508,0.183711487,0.178465997,0.913855796,0.946658939,0.930257368,1.060439096,1.049800031,1.055119564,1.002035955,1.039639605,1.02083778,,
+FURALTADONE,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.17635,0.18069,0.17852,0.906833095,0.869224573,0.888028834,1.015499354,1.018546327,1.01702284,0.882116454,0.965801586,0.92395902,,
+ENROFLOXACIN,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.17612,0.18143,0.178775,0.926276796,0.993733043,0.960004919,0.978533184,0.983902777,0.98121798,1.156590064,1.130921944,1.143756004,,0.14721
+CEFEPIME HYDROCHLORIDE,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.18113,0.17659,0.17886,0.983382738,1.045025627,1.014204182,1.011026819,1.008067523,1.009547171,0.89466643,0.728954267,0.811810349,,
+PENTACHLOROPHENOL,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.17878,0.17946,0.17912,1.148738444,1.252749875,1.20074416,1.000152288,1.013002939,1.006577613,1.014299461,1.225851382,1.120075422,,0.788645
+CARBENICILLIN DISODIUM,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],0.17544,0.1829,0.17917,1.027414999,1.010943774,1.019179386,1.012649546,1.01489972,1.013774633,1.099641387,0.929607121,1.014624254,1.102245,
+BRD-K81797283,Cc1ccc(cc1)N(c1ccc(cc1)C)c1cccnc1,0.158180919,0.200411425,0.179296172,1.056914488,1.116388254,1.086651371,1.010315954,1.006669995,1.008492974,1.170394953,1.16120689,1.165800922,,
+BRD-K93961156,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.201735597,0.156859463,0.17929753,0.916468217,0.732400271,0.824434244,0.793920808,0.773608938,0.783764873,1.007664585,1.02965616,1.018660373,,
+TAZOBACTAM,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.17228,0.18638,0.17933,1.171880791,1.250053374,1.210967083,0.99866269,0.98613679,0.99239974,1.227363944,1.228749484,1.228056714,0.98549,
+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,0.17887,0.17987,0.17937,0.925387188,0.934758197,0.930072693,1.018991869,1.017909196,1.018450532,0.928452928,0.960799946,0.944626437,,
+CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1.[Na+],0.17759,0.18159,0.17959,1.024127162,0.978674506,1.001400834,1.009114375,0.998325536,1.003719956,1.0795963,0.874740644,0.977168472,,
+TYLOSIN TARTRATE,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,0.17495,0.18424,0.179595,1.005213779,1.117625442,1.061419611,0.993192222,0.98546559,0.989328906,1.015238443,0.937023168,0.976130805,1.08705,
+CEFTIBUTEN,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,0.17741,0.18258,0.179995,1.026763194,0.929064306,0.97791375,1.007150659,0.980500257,0.993825458,0.838532902,1.296982983,1.067757943,,
+BRD-K00003549,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]/1[C@@H](C)/C=C/C=C/2\CO[C@@H]3/C(=N\O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@H](O1)C1CCCCC1)C4)[C@@]32O)C,0.213919602,0.146184501,0.180052052,0.068337325,0.07169527,0.070016298,0.037422864,0.036531886,0.036977375,0.068067545,0.069613929,0.068840737,,
+USNIC ACID,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,0.1771,0.18301,0.180055,0.915091197,0.9667874,0.940939299,1.078940322,1.082539738,1.08074003,0.759610843,1.007954648,0.883782746,1.09915,0.910815
+SISOMICIN SULFATE,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)O,0.17496,0.18554,0.18025,0.986589405,0.940992818,0.963791112,1.010082305,1.017108476,1.013595391,0.843458346,1.003336425,0.923397386,1.1784,
+POLYMYXIN B SULFATE,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,0.17411,0.18642,0.180265,1.02812706,0.966403433,0.997265246,0.994776011,0.957761527,0.976268769,1.187882343,1.122153356,1.155017849,,0.4882
+NOVOBIOCIN SODIUM,COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.17791,0.18336,0.180635,1.059287184,1.009906005,1.034596594,1.002676543,1.008298103,1.005487323,0.899304466,1.127825111,1.013564789,,
+CEFOTAXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],0.17974,0.18159,0.180665,0.998363433,0.960163228,0.97926333,1.006665237,1.004898068,1.005781653,1.011084122,0.91673447,0.963909296,,
+BRD-K28005458,ONC(=O)CCc1cn(nn1)CC(=O)N1CCC2(CC1)N(CNC2=O)c1ccccc1,0.190278713,0.171057832,0.180668272,0.534487803,0.494558569,0.514523186,0.994523164,0.952852316,0.97368774,1.016689558,1.028531097,1.022610328,,
+AZITHROMYCIN,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)CN(C)C(C)C(O)C1(C)O,0.17828,0.18319,0.180735,0.958675132,1.018806204,0.988740668,1.000592556,1.00420054,1.002396548,0.709716245,0.781460026,0.745588136,,
+CEFORANIDE,NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,0.18113,0.18049,0.18081,0.843378286,0.965700842,0.904539564,1.017852555,1.019132298,1.018492426,1.071878542,0.814779906,0.943329224,,1.23765
+FLUMEQUINE,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.17862,0.18304,0.18083,0.980563099,1.044761494,1.012662296,0.992475188,0.993077083,0.992776136,0.918049197,0.8747873,0.896418249,,0.145915
+AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],0.17324,0.18843,0.180835,1.138149088,1.070402661,1.104275874,0.989964164,0.993322695,0.99164343,0.827210703,0.957435946,0.892323324,1.07017,
+BRD-K00002882,COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.176913352,0.184971997,0.180942675,0.743707372,0.818451732,0.781079552,0.984011163,0.95351008,0.968760622,0.883957265,0.710559304,0.797258285,,
+BRD-K00002882,COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.176913352,0.184971997,0.180942675,0.743707372,0.818451732,0.781079552,0.984011163,0.95351008,0.968760622,0.883957265,0.710559304,0.797258285,,
+CHLORHEXIDINE DIHYDROCHLORIDE,Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0.17501,0.18726,0.181135,0.160999128,0.1538231,0.157411114,0.776442408,0.87918428,0.827813344,0.32192777,0.326097304,0.324012537,,0.15703
+ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,0.18063,0.18206,0.181345,0.938530866,0.97054865,0.954539758,1.019842234,1.02038907,1.020115652,0.836021263,1.056150766,0.946086014,,
+LINCOMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.18606,0.17685,0.181455,1.123556559,1.068966216,1.096261388,1.006736478,1.001746062,1.00424127,0.833583368,1.058606197,0.946094782,0.87263,
+KITASAMYCINS [A1 shown],COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0.18428,0.17883,0.181555,0.984891895,1.08808176,1.036486828,1.00168827,1.015244765,1.008466518,0.766708324,0.802297049,0.784502687,,
+CLINAFOXACIN HYDROCHLORIDE,Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0.1764,0.18682,0.18161,1.166081175,0.99789977,1.081990472,0.982497554,0.982177944,0.982337749,0.797622064,1.133878359,0.965750212,,0.144645
+BRD-K29656887,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)C1CCCCC1,0.180964716,0.182272409,0.181618563,0.972520752,0.960101763,0.966311258,1.002309295,1.020403409,1.011356352,1.001993921,0.916413918,0.95920392,,
+BRD-K85666475,COc1cc(cc(c1OC)OC)Cc1cc2c(c(n1)CCc1ccccc1)[Si](O[C@H]2c1ccccc1)(C(C)C)C(C)C,0.192317063,0.171185949,0.181751506,0.986287123,0.969240313,0.977763718,0.993631785,0.993635452,0.993633618,1.001951127,0.973455987,0.987703557,,
+CLARITHROMYCIN,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)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,0.17872,0.18494,0.18183,1.121964964,1.012639085,1.067302024,0.964067313,0.98314509,0.973606202,0.910213437,0.847947697,0.879080567,,
+HETACILLIN POTASSIUM,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+],0.18562,0.1781,0.18186,1.014658623,1.08789853,1.051278577,0.989480874,0.986099399,0.987790137,1.04215838,1.110234531,1.076196456,,
+BRD-K38767374,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(cc1)Cl)C[C@]13CN(CCc2ccccc2)C1,0.160497852,0.203758157,0.182128005,0.076863312,0.121342566,0.099102939,0.093730765,0.117915851,0.105823308,0.901968767,0.92379266,0.912880714,,
+BENZETHONIUM CHLORIDE,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],0.1806,0.18377,0.182185,0.154858817,0.178637961,0.166748389,0.858256526,0.79515341,0.826704968,0.355236428,0.352407308,0.353821868,,
+TELITHROMYCIN,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.17823,0.18632,0.182275,0.973741679,1.218379835,1.096060757,0.973530665,0.982892096,0.97821138,0.950852315,1.026495243,0.988673779,,
+PENICILLIN V POTASSIUM,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.18207,0.18321,0.18264,1.091619706,1.348983298,1.220301502,0.992545508,0.999226247,0.995885877,0.749902971,0.852864964,0.801383968,,
+BRD-K74136057,Nc1ccc(c(c1)Cl)Oc1ccc2ccccc2c1Cl,0.182496333,0.182845483,0.182670908,0.919604366,0.923349459,0.921476913,1.038249603,1.02739046,1.032820032,0.965964675,1.002506221,0.984235448,,
+BRD-K50679358,COc1ncc(c(n1)OC)-c1ccc2c(c(cnc2c1)S(=O)(=O)NC1CC1)Nc1cc(cc(c1)C(=O)O)Oc1cc(cc(c1)F)F,0.160330129,0.205321805,0.182825967,0.940838258,0.945644831,0.943241545,1.074679769,1.095485926,1.085082848,1.172918358,1.149813071,1.161365715,,
+OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.18236,0.1834,0.18288,0.962124035,0.905657478,0.933890756,1.060451366,1.075502676,1.067977021,1.07064257,1.114808216,1.092725393,,0.6813
+BRD-K07549832,Oc1c(cc2c(c1I)Oc1c(c(c(cc1C12OC(=O)c2ccccc21)I)O)I)I,0.201305083,0.164640095,0.182972589,0.854002933,0.796772519,0.825387726,0.860326672,0.860626335,0.860476503,1.039345893,1.02048224,1.029914067,,
+BRD-K18692571,CSc1cccc2sc(nc12)Nc1ccc(cc1)Cl,0.186395798,0.180784914,0.183590356,0.968919942,0.966154934,0.967537438,0.943941052,0.923620072,0.933780562,1.005167501,1.033004947,1.019086224,,
+RUFLOXACIN HYDROCHLORIDE,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0.18583,0.18167,0.18375,1.021608387,0.912952633,0.96728051,0.955769517,0.994974509,0.975372013,0.804955982,0.641167104,0.723061543,,0.13901
+METITEPINE MESYLATE,CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,0.18192,0.18568,0.1838,0.198028532,0.213599965,0.205814249,0.185122112,0.196355008,0.19073856,0.200440939,0.195135427,0.197788183,,0.13849
+OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.18601,0.1818,0.183905,0.979290169,1.003792789,0.991541479,0.993004202,0.989127387,0.991065794,0.95505213,0.799382721,0.877217425,,0.1544
+BRD-K70587611,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.185937704,0.181912409,0.183925056,1.008900774,1.001849596,1.005375185,1.02831953,1.029427218,1.028873374,0.973891728,0.957141378,0.965516553,,
+BRD-A61864256,Cc1cccnc1[C@@H](NC(=O)C1CCN(CCOc2ccc(cc2Cl)Cl)CC1)c1ccc(cc1)Cl,0.189643982,0.178288391,0.183966186,0.998719283,0.960288087,0.979503685,1.003585918,1.006979839,1.005282878,1.047774419,1.055236805,1.051505612,,
+CEFPIRAMIDE,Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,0.18333,0.18471,0.18402,0.978512711,0.89551832,0.937015515,1.005715683,1.014015688,1.009865685,0.838546926,0.792023605,0.815285265,,
+AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(cc3)O)C(=O)N2[C@H]1C(=O)O,0.18318,0.18552,0.18435,1.033718241,1.067659572,1.050688906,1.001660578,0.961703503,0.98168204,0.99724663,1.233335926,1.115291278,,
+AMOXICILLIN,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,0.18318,0.18552,0.18435,1.033718241,1.067659572,1.050688906,1.001660578,0.961703503,0.98168204,0.99724663,1.233335926,1.115291278,1.09915,
+PIROCTONE OLAMINE,CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,0.18584,0.18319,0.184515,0.884838012,0.839501385,0.862169699,1.048902163,1.035963394,1.042432778,0.853272275,1.295803382,1.074537828,,0.152345
+"SALINOMYCIN, SODIUM",CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+],0.17853,0.19052,0.184525,0.685636215,0.675936725,0.68078647,1.015374904,1.037583861,1.026479382,0.349465703,0.324137498,0.3368016,,
+BRD-A70579168,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c(c4c(c3C2=O)[C@@]2(OCC(=O)O2)C=C(NC(=O)/C(=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)C)[C@@H]1C)C)C4=O)O)C,0.180781688,0.188272545,0.184527116,0.956640755,0.974509243,0.965574999,0.157662358,0.181113799,0.169388078,1.065551927,1.078136198,1.071844063,,
+BRD-A37630846,COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@@](O)(C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C(=O)C)O,0.144588581,0.224732103,0.184660342,0.129523417,0.15196418,0.140743798,0.797646038,0.79771267,0.797679354,0.083419585,0.113915079,0.098667332,,
+BRD-K48499007,FC(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)c1ccc(cc1)NC(=O)NC1(Oc2ccccc2O1)C(F)(F)F,0.175606452,0.193799215,0.184702833,1.022352929,1.027073829,1.024713379,0.968084227,0.982445932,0.97526508,1.151867788,1.114032655,1.132950222,,
+BRD-K00003480,OC(=O)c1cc(c2nc(sc2c1)N1[C@@H]2CC[C@H]1C[C@H](C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)F,0.188377894,0.181478908,0.184928401,1.024515328,1.008594322,1.016554825,0.995968089,0.9997373,0.997852695,1.06545345,1.084172334,1.074812892,,
+TEICOPLANIN [A(2-1) shown],CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,0.17669,0.19319,0.18494,1.025631751,0.928093573,0.976862662,0.994379252,1.000739007,0.99755913,1.164637768,1.010758886,1.087698327,1.05125,
+CLAVULANATE LITHIUM,O=C(O)C1C(=CCO)OC2CC(=O)N21.[LiH],0.17946,0.19048,0.18497,1.048635933,1.034642046,1.041638989,0.989200598,1.007732616,0.998466607,1.16098911,0.990467309,1.07572821,0.911965,
+BRD-K15409150,OC1(CCN(CCCC(c2ccc(cc2)F)c2ccc(cc2)F)CC1)c1ccc(c(c1)C(F)(F)F)Cl,0.192002597,0.178114901,0.185058749,0.077229263,0.078553891,0.077891577,0.054613323,0.041688347,0.048150835,0.060908457,0.074332445,0.067620451,,
+BRD-K44290304,OC(=O)[C@@H]1[C@@H]2N([C@H]([C@H](OC2=O)c2ccccc2)c2ccccc2)[C@H](c2ccc(cc2)O)[C@@]11C(=O)Nc2ccc(cc21)C#CC1=CCCCC1,0.179364971,0.19131468,0.185339826,1.074503823,1.104268713,1.089386268,1.041237642,1.041791187,1.041514415,0.90918162,0.951216819,0.93019922,,
+CRYPTOTANSHINONE,CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,0.1769,0.19404,0.18547,0.478145149,0.443452334,0.460798741,0.546151036,0.587100607,0.566625822,0.850260453,0.785157685,0.817709069,1.038005,
+PIPERACILLIN SODIUM,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+],0.18251,0.18889,0.1857,0.950154949,1.038415619,0.994285284,0.997212627,1.012455311,1.004833969,0.811793853,1.101206463,0.956500158,,
+LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.18823,0.18353,0.18588,1.067456477,1.036983176,1.052219826,0.99247417,0.994376864,0.993425517,0.927811588,0.903803079,0.915807333,,
+THIRAM,CN(C)C(=S)SSC(=S)N(C)C,0.18552,0.18643,0.185975,0.127757492,0.126576032,0.127166762,1.03893649,1.016664796,1.027800643,0.209544444,0.233823528,0.221683986,,0.14191
+DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.18734,0.18483,0.186085,0.983878403,1.023642781,1.003760592,1.012418498,1.014230287,1.013324393,1.229517419,1.378935893,1.304226656,,1.08505
+ROXITHROMYCIN,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(=NOCOCCOC)C(C)C(O)C1(C)O,0.18684,0.18554,0.18619,1.014628949,1.061049446,1.037839197,0.993516035,1.003715989,0.998616012,0.986415668,1.34090775,1.163661709,,
+OXETHAZAINE,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.18596,0.18643,0.186195,0.8489094,0.831882705,0.840396052,0.993397579,0.995545759,0.994471669,0.479416712,0.400809001,0.440112857,,0.43377
+GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.18248,0.19004,0.18626,0.841100465,0.90286575,0.871983108,0.993558691,0.977874457,0.985716574,0.907925986,0.703725271,0.805825629,,0.14798
+BRD-K07179331,Oc1cc(cc(c1)C1CCCCC1)C1CCCCC1,0.245039328,0.127994933,0.18651713,1.099295181,1.087201782,1.093248482,1.04417272,1.039708623,1.041940671,0.911383646,0.906189646,0.908786646,,
+BRD-K00004694,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C,0.226880371,0.146465315,0.186672843,0.988360386,0.985363208,0.986861797,1.056924645,1.03987535,1.048399997,1.132508811,1.138672002,1.135590407,,
+BRD-K80881992,CCCNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)F)[C@H](CCO)N(C2)[S@@](=O)C(C)(C)C,0.188659111,0.184768812,0.186713961,0.96216055,0.951143575,0.956652063,0.975527258,0.984819776,0.980173517,0.903658095,0.934085645,0.91887187,,
+HEXYLRESORCINOL,CCCCCCc1ccc(O)cc1O,0.19043,0.1831,0.186765,0.349155724,0.358401117,0.35377842,0.346947789,0.924930916,0.635939352,0.411447955,0.377124287,0.394286121,,0.499795
+BRD-K55862334,ONC(=O)CCCCC(=O)N/N=C/c1cc(cc(c1O)I)I,0.18695714,0.186813158,0.186885149,0.979744897,0.993511935,0.986628416,0.999033028,0.972803034,0.985918031,0.832875548,0.888717855,0.860796702,,
+PTEROSTILBENE,COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,0.18677,0.18718,0.186975,0.968499372,0.585413931,0.776956652,0.964779641,0.965987334,0.965383488,0.920565522,0.792462833,0.856514177,,
+CEFALONIUM,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1,0.18765,0.18633,0.18699,0.998959743,1.08944239,1.044201067,1.000202287,1.009811041,1.005006664,1.016569461,0.866566923,0.941568192,,
+CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,0.18234,0.19173,0.187035,0.971601639,0.891510866,0.931556252,1.007104067,1.013048503,1.010076285,1.168245093,0.995750448,1.081997771,,
+MARBOFLOXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.18754,0.18656,0.18705,0.936592156,1.08560127,1.011096713,1.005118045,1.012306007,1.008712026,0.631615613,1.180274234,0.905944923,,0.145085
+BRD-K64637596,CN1C(=O)N(C)c2nc(c(nc2C1=O)C)Cl,0.203621893,0.170907507,0.1872647,0.204311864,0.219464793,0.211888328,0.066664422,0.07323366,0.069949041,0.916114552,1.035302399,0.975708476,,
+MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,0.18434,0.19021,0.187275,0.984061164,1.026351501,1.005206333,0.975475612,0.981158024,0.978316818,1.191102535,0.842379797,1.016741166,,
+FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.18963,0.18512,0.187375,0.972824941,0.857891781,0.915358361,1.006807626,0.978503441,0.992655534,0.89551656,0.8614264,0.87847148,,0.14988
+BRD-K71763684,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.211379177,0.16358199,0.187480583,1.002550919,0.998396381,1.00047365,0.986458336,0.988897329,0.987677833,1.004764223,0.959275401,0.982019812,,
+PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,0.18761,0.18746,0.187535,0.681755362,0.731623317,0.706689339,1.002559504,1.000749527,1.001654515,0.603842198,0.732876427,0.668359313,0.896595,0.969685
+FURAZOLIDONE,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,0.19043,0.18477,0.1876,0.760462292,0.790124306,0.775293299,1.007351566,0.981371413,0.99436149,1.140633841,1.004027667,1.072330754,,
+CINACALCET HYDROCHLORIDE,CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl,0.18674,0.18858,0.18766,0.962417587,0.884022323,0.923219955,1.011046576,0.998985788,1.005016182,0.767492434,0.972819342,0.870155888,,
+SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.18604,0.18965,0.187845,0.910246349,0.85402741,0.88213688,1.00189227,1.012902085,1.007397177,0.952734592,0.865400446,0.909067519,,0.162705
+BRD-K09140990,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,0.237463289,0.138282624,0.187872956,0.071059619,0.074142004,0.072600811,0.265017608,0.14304268,0.204030144,1.003578225,0.848252153,0.925915189,,
+GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,0.18258,0.19337,0.187975,0.794022428,0.861097869,0.827560148,0.973030535,1.022007505,0.99751902,0.868215989,0.597167627,0.732691808,1.09405,
+FLORFENICOL,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.18111,0.19491,0.18801,1.066983622,0.98983469,1.028409156,1.011361231,1.009709764,1.010535498,1.10694723,0.88059841,0.99377282,,
+TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.192,0.18419,0.188095,1.050834585,1.235265314,1.143049949,0.993455376,0.995553877,0.994504627,0.874734549,0.72356979,0.799152169,,0.15755
+MITOMYCIN,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0.18255,0.19384,0.188195,0.220785407,0.233642303,0.227213855,1.001396992,1.030226598,1.015811795,0.367534056,0.391299346,0.379416701,,
+PEFLOXACIN MESYLATE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O,0.18192,0.19448,0.1882,1.070050734,0.991304831,1.030677782,0.980496641,0.999115716,0.989806178,1.471841901,1.251967437,1.361904669,,0.141295
+CEFTEZOLE,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,0.18631,0.1901,0.188205,0.992147496,1.011045735,1.001596615,0.990495934,0.989860043,0.990177989,1.037973202,0.932265226,0.985119214,,
+FUSIDIC ACID,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,0.19217,0.18519,0.18868,0.994736678,1.047987231,1.021361955,1.011036725,0.986460145,0.998748435,1.09882536,1.201460971,1.150143166,1.1217,
+CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],0.19103,0.18693,0.18898,0.983614931,0.986198463,0.984906697,1.01078387,1.000725248,1.005754559,0.951720362,1.05049366,1.001107011,,0.89872
+TILMICOSIN,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,0.1848,0.19339,0.189095,0.9411862,0.812862037,0.877024119,1.006440303,1.02338595,1.014913127,0.766378402,0.602639923,0.684509163,,
+TOBRAMYCIN,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,0.1929,0.18549,0.189195,0.960194346,0.992927973,0.976561159,0.953995077,0.932056341,0.943025709,1.199504276,1.016900771,1.108202524,,
+BRD-A02267565,CC(=O)Oc1cc2c(c(c1OC(=O)C)C)CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(=O)O,0.191137127,0.188246577,0.189691852,0.072257008,0.073640195,0.072948602,0.05149619,0.050713655,0.051104922,0.061652696,0.080416497,0.071034597,,
+EUGENOL,C=CCc1ccc(O)c(OC)c1,0.18803,0.19165,0.18984,0.991471032,0.990624613,0.991047823,1.02487286,1.02387153,1.024372195,0.872431762,1.057727293,0.965079527,1.1026,0.683205
+ABIETIC ACID,CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,0.19094,0.18884,0.18989,1.053260611,1.08968778,1.071474195,1.035987573,1.025028398,1.030507986,1.225396478,1.225985944,1.225691211,1.07405,
+DACTINOMYCIN,Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,0.18786,0.19227,0.190065,0.471630741,0.503099794,0.487365268,1.033228653,1.025254609,1.029241631,0.251244823,0.230623037,0.24093393,,0.172435
+BRD-K72352929,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)N1CCOCC1,0.23435905,0.145873352,0.190116201,1.075946541,1.074690019,1.07531828,0.99728874,1.006316466,1.001802603,1.016858997,1.047528543,1.03219377,,
+OLOPATADINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,0.18506,0.19555,0.190305,0.931152965,0.935645186,0.933399075,0.962321392,0.993680459,0.978000925,0.828722615,0.996699767,0.912711191,,
+CEFOTETAN,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.19288,0.18784,0.19036,0.974362846,1.010886592,0.992624719,0.999370036,1.010049344,1.00470969,0.909199031,0.917502581,0.913350806,,
+STREPTOMYCIN SULFATE [5mM; 10% aq DMSO + 5mM ethanolamine],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O,0.18592,0.19515,0.190535,0.997322692,0.97438172,0.985852206,0.994236478,1.002941125,0.998588801,1.150788647,0.808700164,0.979744405,1.11055,
+BRD-K38663036,C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F,0.189949953,0.191164619,0.190557286,0.989534271,0.984251361,0.986892816,0.988539728,0.980294802,0.984417265,0.981773386,0.96155838,0.971665883,,
+PENICILLIN G POTASSIUM,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.19314,0.18802,0.19058,1.088453015,1.255722288,1.172087651,0.987408234,1.00506321,0.996235722,0.656979569,0.929095572,0.79303757,,
+NITROFURANTOIN,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,0.19314,0.18845,0.190795,0.740906379,0.683385175,0.712145777,1.000787228,0.98133521,0.991061219,1.223016408,1.123258819,1.173137613,,
+BRD-A34098665,Clc1ccc(c(c1)Cl)OCCN1CCC(CC1)C(=O)N[C@@H](c1cccnc1)c1ccc2c(c1)OCO2,0.210971089,0.170842939,0.190907014,1.125982008,1.074086461,1.100034235,1.08924729,1.09653783,1.09289256,0.98640498,0.900147885,0.943276433,,
+DIRITHROMYCIN,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)C2NC(COCCOC)OC(C2C)C1(C)O,0.18867,0.19329,0.19098,0.915132633,1.057803518,0.986468076,1.026313037,1.007172563,1.0167428,0.580194522,0.642675808,0.611435165,,
+BENZBROMARONE,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0.19087,0.19187,0.19137,0.787624845,0.945692439,0.866658642,1.176180482,1.177894528,1.177037505,0.820492757,0.779358599,0.799925678,1.02841,
+CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12.[Na+].[Na+],0.19023,0.19272,0.191475,1.020046102,0.990659946,1.005353024,0.996616486,0.985824953,0.991220719,0.893107978,0.979984197,0.936546087,,
+DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0.19107,0.19219,0.19163,0.999788355,0.888540982,0.944164669,1.048145824,1.053481778,1.050813801,1.205943035,1.053534988,1.129739012,0.93918,1.05375
+ENILCONAZOLE SULFATE,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,0.19064,0.19263,0.191635,1.1265487,1.203380008,1.164964354,1.02003795,1.026055004,1.023046477,1.401350264,1.262363994,1.331857129,,0.829345
+BEKANAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.18807,0.19525,0.19166,0.953508822,1.006818119,0.980163471,1.001341128,0.996193888,0.998767508,0.912647421,0.828604055,0.870625738,,
+SPIRAMYCIN,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,0.19069,0.19311,0.1919,0.845625821,0.914937038,0.880281429,1.012686164,1.005041013,1.008863588,0.923714588,0.975782584,0.949748586,,
+MENADIONE,CC1=CC(=O)c2ccccc2C1=O,0.19381,0.1901,0.191955,0.227504718,0.226638126,0.227071422,1.041097996,0.968817329,1.004957663,0.421392808,0.469874275,0.445633542,,0.564215
+PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.18341,0.20064,0.192025,0.352795028,0.391755907,0.372275468,0.827028726,0.870175338,0.848602032,0.464914612,0.481103868,0.47300924,,0.72846
+BRD-K92693952,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F,0.188253645,0.195863028,0.192058336,1.079505985,1.122678212,1.101092099,0.945482481,0.861644242,0.903563361,0.987809819,1.026657125,1.007233472,,
+DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC,0.193,0.19128,0.19214,0.095633144,0.096501299,0.096067222,0.569688489,0.65024894,0.609968715,0.318751769,0.307332518,0.313042144,,0.33197
+PYRITHIONE ZINC,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.19167,0.19303,0.19235,0.104006355,0.104389854,0.104198105,0.051818096,0.051331886,0.051574991,0.414158313,0.396234118,0.405196216,,0.150505
+MONENSIN SODIUM,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)[O-])O3)O2)O1.[Na+],0.19028,0.19479,0.192535,0.747238676,0.740918381,0.744078528,1.018914824,1.032388874,1.025651849,0.453131821,0.429325594,0.441228707,0.97272,
+PRULIFLOXACIN,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0.1898,0.19539,0.192595,1.016017076,1.06027193,1.038144503,0.975137569,0.976241888,0.975689728,0.777255732,1.02096699,0.899111361,,0.143815
+PAROMOMYCIN SULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.18504,0.20024,0.19264,1.036892478,0.968241212,1.002566845,1.000566806,1.008423523,1.004495165,0.682625886,0.878338883,0.780482384,0.915355,
+NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.1958,0.18976,0.19278,0.992530656,1.021646645,1.007088651,1.033428217,0.988518868,1.010973542,1.075378206,1.396679552,1.236028879,1.18075,
+BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl,0.18712,0.1986,0.19286,0.926669396,1.044256568,0.985462982,1.014851792,1.008190544,1.011521168,1.24044438,1.187162431,1.213803406,,
+NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.19447,0.19151,0.19299,1.011048506,0.919223379,0.965135943,1.002906383,0.992965464,0.997935924,0.718847315,0.893596198,0.806221756,,0.15895
+CEFMETAZOLE SODIUM,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+],0.1952,0.19101,0.193105,1.062839101,0.995780886,1.029309994,0.979788614,0.979171125,0.97947987,1.139539945,1.447101305,1.293320625,,
+BRD-K79156335,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,0.115136139,0.271092084,0.193114112,0.910521962,0.992741483,0.951631723,0.97228487,0.982685536,0.977485203,1.027914842,1.041150052,1.034532447,,
+RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.19279,0.1935,0.193145,1.006604166,0.988449108,0.997526637,1.029980277,1.041868446,1.035924361,1.19309253,1.093854342,1.143473436,,0.1551
+BRD-A26840725,Fc1ccc(cc1)[C@@H](NC(=O)C1CCN(CCOc2ccc(cc2)Cl)CC1)c1ccc2ccccc2n1,0.201352982,0.185331386,0.193342184,0.910749015,0.92231285,0.916530932,1.026855724,1.042602509,1.034729117,0.978289374,0.905176907,0.941733141,,
+ORBIFLOXACIN,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.19171,0.19568,0.193695,1.085850627,1.06931118,1.077580904,1.003294139,1.003511557,1.003402848,0.91834258,0.912996825,0.915669702,,
+BRD-K25029121,Clc1ccc(cc1)NC(=O)Nc1ccc(c(c1)Cl)Cl,0.239168477,0.148311524,0.193740001,0.630460013,0.732547188,0.681503601,0.496557342,0.485166393,0.490861868,1.060730083,1.036200359,1.048465221,,
+DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.193,0.19479,0.193895,0.963541912,1.077940175,1.020741044,0.99047444,1.003328858,0.996901649,1.201237926,1.009874136,1.105556031,0.98146,
+BRD-K48832780,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,0.182109319,0.206361509,0.194235414,1.041314022,1.031607939,1.03646098,1.043709807,1.038778649,1.041244228,0.924267441,0.96824123,0.946254336,,
+OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.19757,0.19195,0.19476,1.189075173,1.012014644,1.100544908,0.983442464,0.99048304,0.986962752,0.875321585,0.807925251,0.841623418,1.09965,
+CEFUROXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.19659,0.19372,0.195155,1.010583742,0.954450899,0.98251732,0.980552535,0.989250204,0.984901369,1.058451949,1.16499723,1.11172459,,
+CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],0.19798,0.19237,0.195175,1.050937338,0.961637006,1.006287172,0.99157901,0.976179733,0.983879372,1.136823872,1.141546209,1.139185041,,1.00387
+BRD-K29126616,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.1833666,0.20702298,0.19519479,0.801117959,0.917784888,0.859451423,0.931683822,1.012841232,0.972262527,0.971098024,0.952633172,0.961865598,,
+DIENESTROL,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,0.19521,0.19522,0.195215,1.023217436,0.96374197,0.993479703,1.061189196,1.080442089,1.070815643,0.903419785,0.950866218,0.927143002,0.95287,
+METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.19435,0.19619,0.19527,0.155236429,0.148120217,0.151678323,0.295008751,0.404708588,0.349858669,0.269641145,0.300638506,0.285139826,,0.15211
+CEFOPERAZONE,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,0.19798,0.19282,0.1954,0.998446709,0.932155579,0.965301144,0.997837574,0.99615178,0.996994677,0.915320761,1.105743403,1.010532082,,0.163945
+MOXALACTAM DISODIUM,COC1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21.[Na+].[Na+],0.19757,0.19326,0.195415,1.093380606,0.997061514,1.04522106,0.991577809,1.00932158,1.000449694,1.480750965,1.328104328,1.404427646,,
+DIFLOXACIN HYDROCHLORIDE,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1.Cl,0.19667,0.19438,0.195525,1.02935712,1.002280851,1.015818986,0.988077754,1.005975233,0.997026494,1.133465834,0.943031528,1.038248681,,0.1631
+TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.19081,0.20025,0.19553,0.978832798,0.982400679,0.980616738,1.001593587,0.999411393,1.00050249,1.201648155,1.148872403,1.175260279,,0.38614
+CEFACLOR,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0.19365,0.19742,0.195535,1.042508595,1.014234467,1.028371531,1.011715142,1.011552305,1.011633723,0.857425983,0.961365667,0.909395825,,
+BRD-K57798346,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.194889759,0.196580268,0.195735014,1.027099244,1.054470777,1.04078501,1.000486593,0.984444099,0.992465346,0.980076767,1.025984823,1.003030795,,
+NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.19714,0.19442,0.19578,0.373358437,0.371361031,0.372359734,0.787823335,0.775980958,0.781902147,0.308617496,0.379694268,0.344155882,,0.809575
+BRD-K30425481,C[C@@H](O[C@H]1OCCN(Cc2n[nH]nc2CN(C)C)[C@H]1c1ccc(cc1)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,0.143384822,0.249250158,0.19631749,0.936012347,0.830861453,0.8834369,1.000959217,0.999298872,1.000129044,0.991226446,0.943490865,0.967358656,,
+CEFOXITIN SODIUM,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21.[Na+],0.19984,0.19282,0.19633,1.020724899,0.891787818,0.956256359,0.992401188,0.991151175,0.991776181,1.255664993,1.111454916,1.183559954,,
+BRD-K00003569,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=O)[C@H]3C(=O)[C@]2(O)C(=O)[C@@H](C(=O)N)C1=O)O)CNCC(C)(C)C)N(C)C,0.19411658,0.198634356,0.196375468,0.920239679,0.988798678,0.954519179,1.025063637,1.019748592,1.022406115,1.052204038,0.972002914,1.012103476,,
+BRD-K00003569,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=O)[C@H]3C(=O)[C@]2(O)C(=O)[C@@H](C(=O)N)C1=O)O)CNCC(C)(C)C)N(C)C,0.19411658,0.198634356,0.196375468,0.920239679,0.988798678,0.954519179,1.025063637,1.019748592,1.022406115,1.052204038,0.972002914,1.012103476,,
+CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.19521,0.19786,0.196535,1.104706684,1.06290517,1.083805927,1.003254734,0.999238053,1.001246393,1.063997421,0.983919912,1.023958667,1.03937,
+CICLOPIROX OLAMINE,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.19565,0.1983,0.196975,0.882170082,0.737477819,0.809823951,1.069586521,1.069433992,1.069510256,0.772895399,0.726986718,0.749941058,,0.15749
+BRD-K00003675,O=C1O[SbH]23O[C@@H]1[C@H]1O[SbH]4(O[C@H]([C@@H](O2)C(=O)O3)C(=O)O4)OC1=O,0.189405268,0.204655201,0.197030235,0.468764453,0.543233291,0.505998872,0.87764153,0.853148039,0.865394784,0.929581112,0.782797104,0.856189108,,
+MEROPENEM,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,0.20066,0.19351,0.197085,1.05044856,1.061608949,1.056028755,0.97663143,0.981920241,0.979275835,1.001007625,0.814725327,0.907866476,,
+DIHYDROTANSHINONE I,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,0.18788,0.20636,0.19712,0.417136773,0.447246195,0.432191484,0.955160713,1.012478901,0.983819807,0.935393797,0.970858097,0.953125947,1.1289,0.92432
+PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)C=CC(=O)O,0.19744,0.19797,0.197705,0.102453204,0.095964357,0.09920878,0.059143101,0.05480856,0.056975831,0.224657104,0.251396621,0.238026862,,
+THIOSTREPTON,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,0.19384,0.20171,0.197775,0.871597652,0.779654321,0.825625986,1.001289468,1.011058534,1.006174001,0.834514891,0.984253195,0.909384043,1.13485,
+BRD-K23999919,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,0.152870228,0.242695382,0.197782805,0.872657618,0.962337922,0.91749777,1.00918565,0.99538376,1.002284705,1.074694855,1.007378733,1.041036794,,
+THIMEROSAL,CC[Hg]Sc1ccccc1C(=O)[O-].[Na+],0.20057,0.19502,0.197795,0.100150471,0.109822605,0.104986538,0.046036132,0.046553053,0.046294593,0.178769887,0.180870336,0.179820111,,0.158875
+BRD-K25838957,CCCSc1nc(c2nnn(c2n1)[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O)N[C@@H]1C[C@H]1c1ccc(c(c1)F)F,0.202077353,0.193566612,0.197821983,1.020063584,1.019539246,1.019801415,1.032581062,1.036755698,1.03466838,1.035655787,1.075071601,1.055363694,,
+OXICONAZOLE NITRATE,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.1783,0.21771,0.198005,1.087186975,1.02890916,1.058048067,1.037586696,1.034650604,1.03611865,0.66453099,0.617817011,0.641174001,0.9988,
+BRD-K44059200,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.203272645,0.193146591,0.198209618,1.001012573,1.03383736,1.017424967,0.985461355,0.992314308,0.988887831,0.939501115,0.979341288,0.959421202,,
+BRD-K29274467,CC(C)c1ccc(cc1)N1Cc2cc(ccc2N=C1)C(C)C,0.219884551,0.176724018,0.198304285,1.055261379,1.041017889,1.048139634,1.016315354,1.027513549,1.021914452,1.002625135,0.957811018,0.980218077,,
+AZLOCILLIN SODIUM,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.19833,0.19841,0.19837,1.023222061,1.024233671,1.023727866,1.01200844,1.015578466,1.013793453,1.258674501,0.993456507,1.126065504,,
+NITROFURAZONE,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,0.20244,0.19457,0.198505,0.762065391,0.694484144,0.728274768,0.995034858,0.977761291,0.986398075,1.362857879,1.243756939,1.303307409,,
+LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.19933,0.19785,0.19859,1.006728446,1.030449158,1.018588802,0.998297848,0.98890597,0.993601909,0.86023984,0.73098301,0.795611425,,0.16625
+DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.20022,0.19828,0.19925,1.063562846,1.030754926,1.047158886,0.974263861,0.989379949,0.981821905,0.922685412,1.24879112,1.085738266,,0.44485
+CLINDAMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.19786,0.20137,0.199615,1.041259549,1.061119466,1.051189508,1.006055104,1.009155755,1.007605429,1.165329482,1.092927251,1.129128366,,
+BRONOPOL,O=[N+]([O-])C(Br)(CO)CO,0.19846,0.201,0.19973,0.266659246,0.240464282,0.253561764,0.063237751,0.038092056,0.050664904,0.182219763,0.174736247,0.178478005,,
+TAMOXIFEN CITRATE,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.20327,0.19632,0.199795,1.03518156,0.964437419,0.999809489,1.016967076,1.014645678,1.015806377,0.429538569,0.69797608,0.563757325,,
+BRD-K36347064,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)C1CCCCC1,0.158494269,0.241122714,0.199808491,1.002171189,1.009078425,1.005624807,1.015636651,1.008718898,1.012177774,1.053425963,1.055968284,1.054697124,,
+BRD-K46970505,CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]1ccn2ncccc12)c1nsc(n1)N,0.175964339,0.224076621,0.20002048,0.977857335,0.860295028,0.919076182,1.014597464,1.026428155,1.02051281,0.982165152,0.940225449,0.961195301,,
+BRD-A85997599,OCc1ccc(cc1)C1=C[C@@H](N(Cc2cccc(c2)OC(F)(F)F)/C(=N\P(=O)(Oc2ccccc2)Oc2ccccc2)C1)c1cccs1,0.202279434,0.198193441,0.200236437,1.014002138,0.997689482,1.00584581,1.017330986,1.012120159,1.014725572,1.016068981,1.001324296,1.008696639,,
+ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.20098,0.19974,0.20036,1.054071454,1.134960823,1.094516138,0.957587745,0.997403288,0.977495517,1.15205816,0.952472449,1.052265304,,0.1547
+FLOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,0.20142,0.19974,0.20058,0.864760278,0.833814639,0.849287458,1.048790022,1.052256178,1.0505231,0.695420394,0.842998507,0.769209451,,
+CEFTRIAXONE SODIUM TRIHYDRATE,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.19921,0.20241,0.20081,1.073195428,1.032407895,1.052801661,1.003021519,1.00207832,1.00254992,1.249556526,1.060134896,1.154845711,,
+BRD-K54837814,CN(C)C1CCN(CC1)C(=O)c1cnc(s1)-c1noc2cc(ccc12)-c1cccc(c1)C(F)(F)F,0.19955266,0.202466196,0.201009428,0.070841495,0.071523328,0.071182411,0.139592369,0.219942284,0.179767327,0.850722931,0.616024961,0.733373946,,
+BRD-K39502340,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,0.159339702,0.242730056,0.201034879,1.033910209,0.84458347,0.939246839,1.032053525,1.057718497,1.044886011,1.042015349,1.083801425,1.062908387,,
+NIFUROXAZIDE,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0.1998,0.2028,0.2013,0.649298484,0.728500279,0.688899382,1.022668956,1.019618739,1.021143848,1.176388333,1.775160622,1.475774478,0.97335,
+HEXESTROL,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.20095,0.20171,0.20133,1.212237067,1.288208118,1.250222593,1.05626372,1.053972643,1.055118181,0.744025133,0.900708593,0.822366863,,0.83876
+BRD-A41828214,COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)[C@@H](C=C(CCCO)C=C1C(=O)OC)c1ccc(cc1)CN1CCCC1,0.236055362,0.166670607,0.201362985,1.130833602,1.018806673,1.074820138,0.971326377,0.974122793,0.972724585,1.056380768,1.02074361,1.038562189,,
+TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.19713,0.20562,0.201375,0.294816621,0.230079275,0.262447948,0.053862683,0.0574814,0.055672042,0.198722072,0.265365333,0.232043702,,0.15334
+BRD-K46337260,COc1ccc(c(c1)OC)S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.203405857,0.200058651,0.201732254,0.097661867,0.093417947,0.095539907,0.097109438,0.089342983,0.09322621,0.995072357,0.921070607,0.958071482,,
+TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.20212,0.2016,0.20186,0.101793066,0.103515228,0.102654147,0.060467333,0.059130795,0.059799064,0.269609354,0.333060709,0.301335031,,0.769865
+DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.19732,0.20647,0.201895,0.993553498,0.958801502,0.9761775,1.002130895,1.005873801,1.004002348,2.195170836,0.855807139,1.525488988,,0.16131
+PAZUFLOXACIN MESYLATE,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CS(=O)(=O)O,0.2007,0.20325,0.201975,0.954327546,0.898664175,0.92649586,1.003152866,0.988580736,0.995866801,1.171144952,1.219947449,1.1955462,,
+BIAPENEM,CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,0.20484,0.19948,0.20216,1.090542603,1.100008219,1.095275411,0.960199041,0.990019566,0.975109304,1.189427339,0.904570293,1.046998816,,
+BRD-K60663764,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.114148288,0.290797331,0.202472809,1.001783728,1.013068139,1.007425933,1.079512425,1.073964958,1.076738692,1.10213951,1.087700691,1.094920101,,
+BRD-K66632581,Cc1ccc(c(c1)-c1cc([nH]n1)-c1ccc(cc1)C(C)(C)C)O,0.223806392,0.181248579,0.202527485,0.975745201,0.960726759,0.96823598,0.997528552,0.992849305,0.995188928,1.011150089,0.98905156,1.000100825,,
+MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0.20319,0.20196,0.202575,0.106384819,0.098007416,0.102196118,0.106942484,0.097018157,0.101980321,0.233787937,0.264616686,0.249202311,,0.15608
+DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.20406,0.20126,0.20266,0.845793727,0.884378835,0.865086281,1.014707891,1.021877043,1.018292467,0.651344315,0.594010948,0.622677632,,0.99373
+DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.20361,0.20171,0.20266,0.743285799,0.771235423,0.757260611,1.053498024,1.011102811,1.032300417,0.554133848,0.88295955,0.718546699,,0.153435
+BRD-K19986423,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)Nc1ccccc1,0.22089765,0.184613095,0.202755373,0.893454875,0.9581868,0.925820838,1.016257373,1.015453143,1.015855258,1.015255955,1.046401986,1.030828971,,
+3beta-HYDROXYCHOL-5-ENIC ACID,CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,0.19648,0.20927,0.202875,1.059334074,1.370493688,1.214913881,1.014627467,0.997709671,1.006168569,1.005725179,0.993478709,0.999601944,1.0615,
+AMIKACIN HYDRATE,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O,0.20103,0.20486,0.202945,1.180352164,1.198563682,1.189457923,1.013621866,1.00309953,1.008360698,1.224517215,1.172569099,1.198543157,,
+KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.2044,0.20187,0.203135,0.97054465,0.917417403,0.943981027,0.994102012,0.992698343,0.993400177,0.793291964,0.681795916,0.73754394,0.954095,
+BRD-K10558476,CCc1ccc(cc1)Nc1c2c(nc3ccccc13)CCC2,0.230715392,0.176234092,0.203474742,0.694950534,0.676309274,0.685629904,0.994487046,0.993977248,0.994232147,0.798984477,0.77717618,0.788080329,,
+SPARFLOXACIN,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.20821,0.20002,0.204115,1.028633914,1.046941015,1.037787465,1.015433958,1.002287644,1.008860801,0.998882549,1.058978903,1.028930726,,
+THIAMPHENICOL,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.20319,0.20507,0.20413,1.046002694,1.18026189,1.113132292,1.010538022,1.008062548,1.009300285,0.847893999,0.9934642,0.920679099,,
+ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,0.20191,0.20669,0.2043,0.879103402,0.906911411,0.893007406,1.025449442,1.022273053,1.023861248,0.850419924,0.886050293,0.868235108,1.08765,
+NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.20382,0.20506,0.20444,0.931730083,0.939546455,0.935638269,0.998578895,0.995657145,0.99711802,1.365823633,1.388365012,1.377094323,,0.15333
+HEXETIDINE,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,0.20317,0.20572,0.204445,0.215701801,0.241323243,0.228512522,0.046270799,0.047346856,0.046808827,0.24763845,0.227548905,0.237593678,,0.15423
+CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.20316,0.20575,0.204455,0.317385634,0.317124591,0.317255112,1.052567116,1.055998577,1.054282847,0.39934865,0.376907825,0.388128238,,
+BRD-K62159699,OC(=O)[C@@H]1[C@@H]2N([C@H]([C@H](OC2=O)c2ccccc2)c2ccccc2)[C@H](C2CCCCC2)[C@@]11C(=O)Nc2ccc(cc21)C#CC1=CCCCC1,0.206397771,0.203019273,0.204708522,0.867959372,0.926129358,0.897044365,1.032766094,1.052939929,1.042853012,1.007280737,1.003999661,1.005640199,,
+BRD-K60841303,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F,0.301424279,0.108672548,0.205048413,0.756413393,0.679222966,0.71781818,0.997067342,0.997777359,0.99742235,0.991348919,0.990751231,0.991050075,,
+TOTAROL,CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C,0.20622,0.2055,0.20586,1.052915322,0.930550049,0.991732686,0.977429549,1.039550003,1.008489776,0.675993323,1.002732928,0.839363126,0.99274,
+OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0.20776,0.20463,0.206195,0.695498805,0.734904991,0.715201898,1.030737593,1.026485437,1.028611515,0.495197905,0.369607825,0.432402865,,1.0259
+CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl,0.20405,0.20868,0.206365,0.942088386,0.956754565,0.949421475,1.014176818,1.022430719,1.018303768,0.895514568,0.878552921,0.887033745,,
+CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.20845,0.20519,0.20682,1.087969698,1.080100233,1.084034965,1.005133069,1.005698943,1.005416006,0.813883805,0.861948681,0.837916243,,0.169545
+BRD-K00004968,CO[C@H]1[C@@H](CC(=O)OC(C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(=O)C,0.278854032,0.135094738,0.206974385,1.00156662,1.003697399,1.002632009,1.059947279,1.015802832,1.037875056,1.061164656,1.119451449,1.090308053,,
+BRD-K58167259,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F,0.212173936,0.202421876,0.207297906,0.944329881,1.027938272,0.986134077,0.877564502,0.751622082,0.814593292,1.101136262,1.124030422,1.112583342,,
+SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.20726,0.20734,0.2073,0.102805624,0.103530405,0.103168015,0.1203489,0.077042952,0.098695926,0.303387373,0.301062013,0.302224693,,0.82812
+ANTIMONY POTASSIUM TARTRATE TRIHYDRATE,O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+],0.20607,0.2104,0.208235,0.688952573,0.681204444,0.685078508,1.032626906,1.045119372,1.038873139,1.081304028,0.931845695,1.006574861,,
+BRD-K91061807,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NC1CCCCC1,0.205506175,0.21138538,0.208445777,1.059280356,1.038285427,1.048782892,1.0654488,1.064780978,1.065114889,0.902707344,0.941668187,0.922187766,,
+BRD-K17712926,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCCc1ccccc1,0.211332784,0.205808927,0.208570855,1.025256972,0.957388736,0.991322854,0.848973352,0.886316566,0.867644959,0.958288184,0.960038556,0.95916337,,
+BRD-K50197661,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.246767252,0.170740059,0.208753655,0.946380879,0.939225596,0.942803238,0.951370264,0.91438776,0.932879012,0.913151957,0.986359168,0.949755563,,
+BRD-K25054202,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.233902511,0.183886406,0.208894459,1.038636014,0.16715548,0.602895747,0.955461623,0.969976828,0.962719226,0.934901856,1.017210049,0.976055953,,
+OXOLINIC ACID,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],0.20545,0.2125,0.208975,0.889270712,0.945712871,0.917491791,0.989260867,0.991856627,0.990558747,0.841977796,0.843693559,0.842835678,,0.16254
+DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl,0.20123,0.21959,0.21041,0.101796579,0.113003726,0.107400152,0.083874716,0.059747813,0.071811265,0.252106934,0.255683565,0.253895249,1.1345,1.08625
+BRD-K27638063,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCCc1ccccc1,0.237548134,0.184358759,0.210953447,0.939285209,0.96670443,0.952994819,0.996945308,0.99273524,0.994840274,0.999040495,1.076294948,1.037667722,,
+BRD-K69304869,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)C1CCCCC1,0.186923139,0.235176215,0.211049677,0.984491607,0.970885546,0.977688576,1.007809747,0.996257761,1.002033754,0.913151948,0.986259924,0.949705936,,
+DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1.Cl,0.20934,0.21277,0.211055,0.266401612,0.249396964,0.257899288,1.01352727,0.984650915,0.999089093,0.362419989,0.353005397,0.357712693,1.0255,
+BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.21208,0.21025,0.211165,0.851234418,0.906632901,0.87893366,1.007827097,1.003723059,1.005775078,0.924628825,0.949636601,0.937132713,,
+BRD-A94543220,c1ccc(cc1)[C@@H](c1ccc(cc1)-c1ccccc1)n1ccnc1,0.242879868,0.180165461,0.211522665,0.881165422,0.97121914,0.926192281,1.001461558,1.002255272,1.001858415,1.05268097,1.091587144,1.072134057,,
+BRD-K39196366,COc1ccccc1CN1[C@@H](c2ccc(cc2)CO)[C@@](Cc2ccccc2I)(C(=O)O)c2ccccc2C1=O,0.216139536,0.207070007,0.211604771,0.983991368,0.959283481,0.971637424,1.031065667,1.024681355,1.027873511,0.991017268,0.98676464,0.988890954,,
+PHENYLMERCURIC ACETATE,CC(=O)O[Hg]c1ccccc1,0.20868,0.21486,0.21177,0.091892434,0.092548145,0.09222029,0.042150982,0.041707251,0.041929116,0.232208187,0.205215151,0.218711669,,0.174045
+CEFCAPENE PIVOXIL HYDROCHLORIDE,CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1.Cl,0.21589,0.20776,0.211825,0.932710206,0.956661259,0.944685733,0.989280185,1.000332894,0.99480654,1.007187736,0.999346667,1.003267202,,
+BRD-K24943235,COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC3)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1,0.214416786,0.209305622,0.211861204,1.007055276,0.9481646,0.977609938,1.014380963,0.875052792,0.944716878,0.835693413,0.90436332,0.870028367,,
+TRYPTAMINE,NCCc1c[nH]c2ccccc12,0.2095,0.21449,0.211995,0.952651278,0.88270477,0.917678024,1.005263785,0.996570237,1.000917011,0.833440899,0.879704859,0.856572879,1.008055,0.911695
+BRD-K67518039,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,0.097928953,0.326481573,0.212205263,1.0045188,0.992511076,0.998514938,1.004115686,0.99792078,1.001018233,0.986346953,0.967088251,0.976717602,,
+DEMECLOCYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl,0.21287,0.21233,0.2126,1.1494264,1.083342772,1.116384586,0.989725859,0.990432384,0.990079121,0.935051575,0.980929313,0.957990444,,
+BRD-K15108141,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,0.232710235,0.192867201,0.212788718,1.037933367,1.054326998,1.046130183,1.007643791,0.95997218,0.983807986,0.588257044,0.62123922,0.604748132,,
+BRD-K32641594,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccncc1,0.114881887,0.310816401,0.212849144,1.061143908,0.970062894,1.015603401,1.022104501,1.018636622,1.020370562,1.104917484,1.038354236,1.07163586,,
+HOMIDIUM BROMIDE,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],0.20782,0.21803,0.212925,0.761206724,0.761070252,0.761138488,1.046921903,1.040669354,1.043795628,0.615092785,0.535541891,0.575317338,,0.93656
+BRD-K70366318,COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(c(c(c1N)-c1ccc(c(c1O)OC)OC)C)C(=O)O,0.152276831,0.273696092,0.212986462,0.105721704,0.104623169,0.105172437,0.040315162,0.038496385,0.039405773,0.479924582,0.530747009,0.505335796,,
+METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl,0.21168,0.21486,0.21327,1.001816151,0.961439028,0.98162759,1.002645741,0.971201055,0.986923398,1.179905246,0.966655119,1.073280183,,
+BRD-A20863183,CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@H](CC1(C)C)Oc1ccc2c(c1C)OC(=O)[C@@H](C2)NC(=O)c1[nH]cc(c1C)CC(=O)NC1=Cc2ccc(c(c2OC1=O)C)O[C@@H]1OC(C)(C)[C@H](OC)[C@@H](OC(=O)c2ccc([nH]2)C)[C@H]1O,0.228714064,0.198066963,0.213390514,0.946383541,0.94537223,0.945877886,0.667127746,0.678130085,0.672628915,0.530348105,0.943513692,0.736930899,,
+BRD-A15434958,COP(=O)(OC)/N=C\1/CC(=C[C@@H](N1Cc1cccc(c1)OC(F)(F)F)c1cccs1)CCCO,0.20001227,0.226942267,0.213477268,0.981793524,0.898132432,0.939962978,1.002437839,1.012966692,1.007702266,1.047835161,1.044559373,1.046197267,,
+BRD-K25463046,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.193535261,0.233843653,0.213689457,0.157245078,0.157133157,0.157189118,0.037208702,0.038423238,0.03781597,0.067947121,0.074675761,0.071311441,,
+OBTUSAQUINONE,COC1=CC(=O)C(O)=CC1=CC=Cc1ccccc1,0.20333,0.22484,0.214085,0.32552891,0.307430153,0.316479532,0.86382009,0.849661816,0.856740953,0.309172741,0.280434209,0.294803475,1.08075,
+BRD-K71891744,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CCCCC1)C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F,0.214637088,0.214838633,0.21473786,1.005355618,1.032271435,1.018813526,0.437278841,0.341567178,0.389423009,0.934588818,0.949663325,0.942126072,,
+BRD-K74501079,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0.216968654,0.215361264,0.216164959,1.058514177,1.038783971,1.048649074,1.057967942,0.977706764,1.017837353,0.984475768,0.972795218,0.978635493,,
+BRD-K39213607,ONC(=O)c1cccc(c1)C(=O)N/N=C/c1cc(cc(c1O)I)I,0.228842559,0.20450116,0.21667186,1.151310076,1.067345981,1.109328028,1.024935587,1.026215427,1.025575507,0.949119705,0.975658321,0.962389013,,
+CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+],0.20812,0.22568,0.2169,0.939221834,0.78799432,0.863608077,1.032872699,1.009135135,1.021003917,0.713114046,1.23964499,0.976379518,,
+STREPTOZOSIN,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,0.21904,0.21539,0.217215,1.003803407,1.001910025,1.002856716,0.999906107,1.011144951,1.005525529,1.290585823,0.993617876,1.142101849,,
+LEVOTHYROXINE SODIUM,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.21079,0.22396,0.217375,1.065740015,1.111813947,1.088776981,0.993685001,1.002072138,0.997878569,1.106366952,0.977306829,1.04183689,0.99399,
+OSAJIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,0.2123,0.22262,0.21746,1.058645682,1.221099751,1.139872716,1.002458501,0.987677062,0.995067781,0.918196385,0.8565546,0.887375492,,0.833965
+BRD-K64245000,CC(C)c1onc(c1COc1ccc(c(c1)Cl)C=Cc1cccc(c1)C(=O)O)-c1c(cccc1Cl)Cl,0.194857916,0.240212064,0.21753499,1.054232649,1.03688407,1.045558359,1.065716302,1.073653708,1.069685005,1.031329637,1.045118082,1.03822386,,
+TETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl,0.22445,0.21062,0.217535,1.015854299,0.997850336,1.006852318,0.97990895,0.983729189,0.981819069,1.158589438,1.022169808,1.090379623,,
+NORDIHYDROGUARETIC ACID,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0.21147,0.2244,0.217935,0.912891952,0.887394835,0.900143393,1.041976676,1.032342929,1.037159803,1.201058703,1.004475183,1.102766943,0.978675,0.97231
+BRD-K36360048,FC(F)(F)c1ccc(cc1)NC(=O)Nc1cccc(c1)Cl,0.218907435,0.217256287,0.218081861,0.680557523,0.683357264,0.681957394,0.300552926,0.343391746,0.321972336,0.119072909,0.133531928,0.126302419,,
+BRD-K48354856,N(c1ccccc1)c1nc(nc2ccccc12)-c1ccccc1,0.203935731,0.233147952,0.218541841,0.963833929,0.920914072,0.942374001,0.984993108,0.994194459,0.989593783,1.057873999,1.065737765,1.061805882,,
+BRD-K61255301,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.238878982,0.198211472,0.218545227,0.092757934,0.074699619,0.083728776,0.037806736,0.043261593,0.040534164,0.059374081,0.113320531,0.086347306,,
+BRD-K62646317,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)O)C(=O)N2,0.245235293,0.191963034,0.218599163,1.076492758,1.143428196,1.109960477,1.002334084,0.946587502,0.974460793,1.05404994,1.001801454,1.027925697,,
+OXYQUINOLINE HEMISULFATE,O=S(=O)(O)O.Oc1cccc2cccnc12,0.22149,0.216,0.218745,0.361799812,0.43118346,0.396491636,0.978224926,1.000513438,0.989369182,0.211436653,0.219643718,0.215540185,,0.180235
+BRD-K93228461,CCCCCCO[C@@H](C)c1cccc(c1OC)-c1csc(n1)NC(=O)c1cc(c(c(c1)Cl)/C=C(\C)C(=O)O)Cl,0.269000532,0.168903603,0.218952067,1.038006777,1.033097833,1.035552305,0.859665634,0.662082701,0.760874167,1.020542443,1.044225237,1.03238384,,
+BRD-K22149900,CC(C)Oc1cc(c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C1CCNCC1,0.223443494,0.215020446,0.21923197,0.067670651,0.068505894,0.068088272,0.039915299,0.039539257,0.039727278,1.037535008,0.958097783,0.997816396,,
+BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.2142,0.2258,0.22,1.087082809,1.150072369,1.118577589,1.008373176,0.974586662,0.991479919,1.053047682,1.266382062,1.159714872,,
+BRD-K11740712,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,0.228707741,0.211980469,0.220344105,0.921744918,0.71903675,0.820390834,1.005226849,1.007768225,1.006497537,1.032178124,0.995629795,1.01390396,,
+BRD-K33196432,FC(F)(F)C1(NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)Oc2cc(c(cc2O1)Cl)Cl,0.215173138,0.225719973,0.220446556,0.793212738,0.81198189,0.802597314,1.062205273,1.059230065,1.060717669,0.842389877,0.937047852,0.889718865,,
+BRD-K33990166,C(Nc1ccc2c(ccc3c4ccccc4[nH]c23)n1)c1ccccc1,0.223544936,0.218509667,0.221027302,0.671886999,0.759264837,0.715575918,0.910896013,0.886050783,0.898473398,0.739226207,0.877694143,0.808460175,,
+ERYTHROMYCIN STEARATE,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.CCCCCCCCCCCCCCCCCC(=O)O,0.22495,0.21774,0.221345,1.053215443,1.034747036,1.04398124,1.010039088,0.980919185,0.995479137,1.348587792,1.169583018,1.259085405,,
+DOXYCYCLINE HYDROCHLORIDE,CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl,0.22259,0.22067,0.22163,0.97954097,0.999466225,0.989503598,1.012169931,1.007053283,1.009611607,1.153964317,1.046257505,1.100110911,,
+NITROXOLINE,O=[N+]([O-])c1ccc(O)c2ncccc12,0.21838,0.22508,0.22173,0.765263515,0.725304787,0.745284151,0.999482119,1.004346458,1.001914289,0.618780811,0.600744923,0.609762867,,0.156835
+BRD-K43905307,COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1)Br,0.215205945,0.228278433,0.221742189,1.109002863,1.122303931,1.115653397,1.053587036,1.062243353,1.057915194,1.072260734,1.109628278,1.090944506,,
+BRD-A57496311,CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(c2ccccc2c1O)NS(=O)(=O)c1c(cc(cc1C)C)C,0.203345452,0.241527078,0.222436265,1.035218227,1.02292635,1.029072288,0.985977992,0.993514409,0.9897462,0.884518371,0.949397146,0.916957759,,
+BRD-K92266567,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)C(F)(F)F,0.233904562,0.211226982,0.222565772,0.810526884,0.766143528,0.788335206,0.815918818,0.835824039,0.825871429,1.018194197,0.808273489,0.913233843,,
+BRD-K47079459,CCCCCCCCCCCCCCCC[N+](C)(C)C,0.210413153,0.235009821,0.222711487,0.0699273,0.068578951,0.069253125,0.03759977,0.036368582,0.036984176,0.063967709,0.067746374,0.065857042,,
+BRD-K55859902,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,0.226564734,0.219164572,0.222864653,0.977446446,0.91079558,0.944121013,0.935379944,0.933962123,0.934671033,0.993452469,1.025519526,1.009485998,,
+BRD-K92276243,ONC(=O)CCCCCCC(=O)N/N=C/c1cc(cc(c1O)I)I,0.176074068,0.26965942,0.222866744,0.921091062,0.962040525,0.941565793,0.860992361,0.849106081,0.855049221,0.808411568,0.658326142,0.733368855,,
+BRD-K58262659,C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O,0.248413561,0.19790559,0.223159575,1.037002208,0.953022154,0.995012181,0.972066712,0.98329134,0.977679026,0.97572572,0.958986282,0.967356001,,
+CLOXYQUIN,Oc1ccc(Cl)c2cccnc12,0.22215,0.22506,0.223605,0.511069815,0.517080194,0.514075004,0.992428506,0.995645462,0.994036984,0.506541765,0.477192204,0.491866984,,0.181985
+AVOCATIN B,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,0.20415,0.24419,0.22417,1.050686885,1.213924425,1.132305655,1.033955264,1.041087287,1.037521275,1.03560024,1.178723935,1.107162088,0.97879,
+BENZOXIQUINE,O=C(Oc1cccc2cccnc12)c1ccccc1,0.22172,0.22743,0.224575,0.404914624,0.409759348,0.407336986,1.020270058,1.01910499,1.019687524,0.244464194,0.289438081,0.266951138,,
+BRD-K37908742,CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)SS2,0.135321152,0.314971568,0.22514636,0.076664918,0.082567379,0.079616149,0.082478598,0.104672616,0.093575607,0.060227548,0.362937328,0.211582438,,
+ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0.22086,0.22993,0.225395,0.970210185,1.038857778,1.004533982,1.023572912,1.028557166,1.026065039,0.803052389,1.153513834,0.978283112,1.15085,
+BRD-K41183466,COc1ccc(cc1)CN1CC[C@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)C(=O)Nc1ccc(cc1)F,0.220454077,0.23133126,0.225892668,0.312884131,0.202132799,0.257508465,1.03442196,1.026345233,1.030383596,0.800474613,0.876609411,0.838542012,,
+BRD-K83820188,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.212449826,0.239953793,0.226201809,0.770100476,0.649299443,0.70969996,1.020474699,1.010361191,1.015417945,0.957476315,0.968911366,0.963193841,,
+BRD-K35184260,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1,0.32641732,0.12607133,0.226244325,0.981553795,0.986871065,0.98421243,0.98809276,0.970902621,0.979497691,1.030404527,1.010535805,1.020470166,,
+BRD-K36154108,CCNC(=O)NS(=O)(=O)c1sc(cc1-c1ccc(cc1)Cn1c(c(nc1-c1ccccc1)OC)C=O)CC(C)C,0.243249945,0.209670162,0.226460054,1.109939394,1.17077365,1.140356522,1.16767357,1.197054763,1.182364167,1.013135202,1.046253608,1.029694405,,
+BRD-K61980874,Clc1ccc(cc1)C(=O)c1cc(ccc1NC(=O)c1cc(ccc1NS(=O)(=O)c1ccc(cc1)Cl)Br)Cl,0.231903762,0.221326388,0.226615075,0.479147033,0.526540165,0.502843599,1.04401809,0.935968313,0.989993202,0.351846208,0.31778093,0.334813569,,
+ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O,0.22091,0.23265,0.22678,0.891035319,0.91861139,0.904823355,1.043657462,1.046928698,1.04529308,0.820206446,1.025986373,0.923096409,1.013055,
+BRD-K36368047,CO[C@@H]([C@@H]1Cc2cc3cc(c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)O)O)C)O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,0.127069357,0.326937176,0.227003266,0.667959057,0.566632758,0.617295908,1.034245683,0.985544969,1.009895326,0.07756846,0.145324107,0.111446284,,
+BRD-K75028125,COc1cccc(c1)CN1CC[C@]2(CC1)CN([C@H](CO)c1c2c2ccc(cc2n1C)OC)C(=O)Nc1ccc(cc1)F,0.277376204,0.177967321,0.227671763,0.991633297,0.943338189,0.967485743,0.974090891,0.967766952,0.970928922,0.540288755,0.628544483,0.584416619,,
+RIFAPENTINE,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.2271,0.22867,0.227885,1.059581676,0.877133246,0.968357461,1.006434658,1.002744276,1.004589467,1.021491169,0.878691914,0.950091541,,
+BRD-A77647267,CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3c(cc2Br)OCO3)[C@@H](C=C(C=C1C(=O)OCCS(=O)(=O)C)c1ccc(cc1)CO)C1CC1,0.170349272,0.287347147,0.22884821,1.103552431,0.961686352,1.032619391,1.022156659,1.012098374,1.017127517,0.983073075,0.981584304,0.98232869,,
+BENZALKONIUM CHLORIDE HYDRATE,CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-],0.23151,0.2263,0.228905,0.10284269,0.103699,0.103270845,0.046711615,0.046208703,0.046460159,0.27776809,0.340350532,0.309059311,,
+BRD-K32101625,COc1cccc(c1)-c1ccc(cc1)[C@@H](Oc1cc(nc(n1)N)-c1ccc(cc1)C[C@H](N)C(=O)O)C(F)(F)F,0.222546926,0.235859276,0.229203101,1.036356001,1.032222354,1.034289178,0.9762464,0.994624293,0.985435346,0.971933437,0.977152299,0.974542868,,
+FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1,0.21975,0.2388,0.229275,0.835766231,0.826125956,0.830946093,1.024317006,1.024338937,1.024327972,0.821559664,0.630642366,0.726101015,,0.882205
+BRD-K20682526,Cc1cn(c2ccccc12)CCN1CCN(CC1)c1ccccc1-c1cc(cc(c1)C(=O)NCCCN1CCCC1)C#N,0.22009699,0.239607985,0.229852488,0.067834811,0.067959864,0.067897337,0.198504675,0.209582673,0.204043674,1.035131883,1.062573386,1.048852635,,
+BRD-K53102100,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.204143719,0.256996546,0.230570133,0.088708408,0.08620374,0.087456074,0.226573671,0.366813017,0.296693344,0.580530982,0.97104327,0.775787126,,
+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,0.204143719,0.256996546,0.230570133,0.986848071,0.96674138,0.976794725,0.99918643,1.000004483,0.999595457,0.987484977,0.934773112,0.961129045,,
+BRD-K88651525,C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c2ccccc2)O[C@@]11C(=O)N(c2ccccc2)c2ccccc21)[Si](C)(C)F,0.232035638,0.229327532,0.230681585,0.826237873,0.854715882,0.840476877,0.981218066,0.989336457,0.985277261,1.038212051,1.072351825,1.055281938,,
+BRD-K82260871,FC(F)(F)c1ccc(cc1)/C=C(\C#N)c1c[nH]c2ccccc12,0.237140651,0.225695734,0.231418193,0.975069524,0.829539972,0.902304748,0.971835852,0.99865193,0.985243891,0.927765718,0.910735787,0.919250753,,
+BRD-A05847952,Clc1ccc(c(c1)Cl)OCCN1CCC(CC1)C(=O)N[C@@H](c1ccccc1)c1ccc2ccccc2n1,0.23784893,0.22553099,0.23168996,1.033623125,0.999112551,1.016367838,1.053351047,1.048626537,1.050988792,0.973625883,0.937270841,0.955448362,,
+CHLOROACETOXYQUINOLINE,CC(=O)Oc1ccc(Cl)c2cccnc12,0.22668,0.23789,0.232285,0.350165093,0.377929813,0.364047453,1.03318871,1.028719871,1.03095429,0.240823015,0.236818455,0.238820735,,
+BRD-K41431477,CNc1ccc2oc(nc2c1C(=O)O)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@@H]([C@H](C)C[C@H]2C)[C@H](C)C(=O)c1ccc[nH]1,0.258756934,0.208884125,0.233820529,0.178020551,0.232026894,0.205023722,0.73600118,0.673745205,0.704873192,0.070503621,0.072803082,0.071653352,,
+BRD-K14074926,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,0.258756934,0.208884125,0.233820529,0.991904749,1.005520824,0.998712787,1.019702713,0.997103654,1.008403184,1.016188139,1.013972405,1.015080272,,
+BRD-K04548413,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCC1,0.217265121,0.251290795,0.234277958,0.97921758,0.977494226,0.978355903,0.996192306,1.002413132,0.999302719,1.07011876,1.08598192,1.07805034,,
+CHINIOFON,O=S(=O)([O-])c1cc(I)c(O)c2ncccc12.[Na+],0.22591,0.2448,0.235355,0.730801999,0.698567224,0.714684612,0.973289509,1.00790216,0.990595834,0.528325537,0.743594852,0.635960195,,
+BRD-K31475027,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(cc1)Cl)C[C@]13CCN(CCc2ccccc2)CC1,0.148165573,0.325384053,0.236774813,0.845031397,0.753596309,0.799313853,1.015319981,1.010086512,1.012703246,0.860994024,0.837273364,0.849133694,,
+BRD-K50199947,COc1ccc(c(c1)OC)N(C(=O)Oc1c(cccc1C)C)c1ccnc(n1)Nc1ccc(cc1)N1CCN(C)CC1,0.214691099,0.259374439,0.237032769,0.987150701,0.989326915,0.988238808,1.007364867,0.983142,0.995253433,1.03589496,0.974398773,1.005146867,,
+AMPICILLIN SODIUM,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.23951,0.23528,0.237395,1.027876876,1.07528734,1.051582108,0.989493116,0.96337041,0.976431763,1.051977551,0.94733528,0.999656416,1.05771,
+DIIODOTYROSINE DIHYDRATE,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O.O.O,0.23458,0.24135,0.237965,0.923279366,1.013562935,0.968421151,1.004558545,1.0143897,1.009474122,1.096091295,0.956549936,1.026320615,,1.2037
+BRD-K46503544,COc1cc(cc(c1O)OC)[C@H]1[C@H]2[C@@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3c(cc21)OCO3,0.263780729,0.212571905,0.238176317,1.001062025,0.979316521,0.990189273,1.041568644,1.047870126,1.044719385,0.782440019,0.790401859,0.786420939,,
+BRD-K00003661,CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc1nnnn1C)c1csc(n1)N,0.146774546,0.330163394,0.23846897,1.035680115,1.024561383,1.030120749,1.102427456,1.06976041,1.086093933,1.08095215,1.081969156,1.081460653,,
+BRD-K10319327,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.254571941,0.222852781,0.238712361,0.976435823,0.935139201,0.955787512,1.009069175,0.991569684,1.00031943,1.025329424,1.029883899,1.027606662,,
+BRD-K98569559,Cn1cnc(c1)CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1,0.353406718,0.124834001,0.23912036,1.018215577,1.019876578,1.019046078,0.948953751,0.95346128,0.951207516,1.0916449,1.084650376,1.088147638,,
+BRD-A76941896,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0.218618823,0.260178554,0.239398689,0.498177756,0.514822485,0.506500121,0.935699617,0.839473419,0.887586518,0.070387092,0.134993853,0.102690473,,
+OXYTETRACYCLINE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12.Cl,0.2432,0.23655,0.239875,0.985297304,1.184333358,1.084815331,0.979838769,0.995483146,0.987660958,1.023248018,0.859186526,0.941217272,,
+RIFAMPIN,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.24834,0.23186,0.2401,1.073612683,0.969019447,1.021316065,1.021308845,1.017557127,1.019432986,1.108743036,1.257881693,1.183312365,,
+CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.22069,0.26358,0.242135,1.095559396,0.993697012,1.044628204,1.010678059,1.011344135,1.011011097,2.357727151,1.012994846,1.685360999,,
+BRD-K00004676,COCCN1CCC(CC1)N(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)CN1C(=CC(=O)c2ccccc21)SCc1cccc(c1F)F,0.277343188,0.208064141,0.242703664,0.067896401,0.066845936,0.067371168,0.034476018,0.03510281,0.034789414,0.060529131,0.066349984,0.063439558,,
+BRD-A26548967,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)Nc1ccc(cc1)Cl,0.285943636,0.200372538,0.243158087,0.795443826,0.933442501,0.864443163,0.996803473,1.007821539,1.002312506,1.029750851,1.070715294,1.050233073,,
+BRD-A49591852,Fc1ccc(cc1)[C@@H](NC(=O)C1CCN(CCOc2ccc(cc2Cl)Cl)CC1)c1ccc2ccccc2n1,0.249635843,0.237951424,0.243793634,1.045132042,1.017896909,1.031514475,1.042013746,1.049883262,1.045948504,0.940934358,1.007480316,0.974207337,,
+DESOGESTREL,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,0.2341,0.25578,0.24494,1.101669553,1.104996273,1.103332913,1.019246086,1.022954729,1.021100407,0.601932201,1.121056377,0.861494289,0.990535,
+BRD-A98283014,Clc1ccc(cc1)C(c1ccc(cc1)Cl)[n+]1ccn(c1)C[C@@H](OCc1ccc(cc1Cl)Cl)c1ccc(cc1Cl)Cl,0.245362521,0.245603429,0.245482975,0.066078675,0.070903685,0.06849118,0.039276433,0.039171254,0.039223844,0.052986413,0.060490658,0.056738536,,
+BRD-K63842915,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1cccc(c1)Cl)NC(=O)Nc1c(noc1C)C,0.235722459,0.25526522,0.24549384,1.040053346,0.883971549,0.962012448,0.999629399,1.000606531,1.000117965,1.017498828,1.002037388,1.009768108,,
+BRD-A74328360,O=C1O[SbH]23OC1C1O[SbH]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O,0.264707035,0.226985671,0.245846353,0.641962432,0.630185855,0.636074144,0.945263894,0.956853207,0.951058551,1.03533049,0.581815511,0.808573001,,
+BRD-K69237677,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.231764435,0.260220919,0.245992677,0.069389834,0.070350489,0.069870161,0.041509181,0.038023065,0.039766123,0.065522993,0.069193899,0.067358446,,
+EBASTINE,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.25347,0.24051,0.24699,0.20741449,0.247853403,0.227633947,0.191428628,0.132610742,0.162019685,0.246204162,0.248232629,0.247218395,,1.007135
+BRD-K00003705,CO[C@H]1[C@@H](CC(=O)OC(C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(=O)C,0.380352928,0.113650335,0.247001631,0.259854243,0.308631005,0.284242624,0.621892129,0.708412974,0.665152552,0.831802136,0.790524527,0.811163332,,
+BRD-K00004965,CCc1c(c/2[nH]c1/C=C/1\N=C(/C(=C/3\N=C(/C=C/4\N/C(=C2)C(=C4C)C=C)[C@@H](C)[C@@H]3CCC(=O)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=C1C)C(=O)O)C,0.256774674,0.238428056,0.247601365,1.076374498,1.049654009,1.063014253,0.992497688,1.007553071,1.000025379,1.026377298,1.065239604,1.045808451,,
+BRD-K65684899,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cccc(c1)F)Br,0.315486359,0.180944501,0.24821543,0.953893697,0.957852509,0.955873103,0.977792873,0.974667836,0.976230355,1.030353887,0.889883528,0.960118708,,
+TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,0.26003,0.23714,0.248585,0.413755662,0.396709291,0.405232477,0.866436065,0.852623762,0.859529914,0.714431489,0.760509105,0.737470297,1.119,1.08885
+BRD-K51932606,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCC1,0.201925303,0.295895331,0.248910317,0.937023934,1.022297483,0.979660709,1.081161084,1.069739636,1.07545036,0.981665374,0.970853242,0.976259308,,
+MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O.Cl,0.25383,0.24529,0.24956,0.971396044,0.990647852,0.981021948,1.014096733,1.013424586,1.01376066,1.265599104,1.231542369,1.248570737,,
+BRD-K30524118,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,0.210341231,0.29034247,0.25034185,0.869266701,0.95613346,0.912700081,1.013899176,1.020929598,1.017414387,0.965261412,0.947198457,0.956229935,,
+BRD-K61410354,Oc1c(cc(cc1I)C1(OC(=O)c2ccccc21)c1cc(c(c(c1)I)O)I)I,0.261969677,0.239006306,0.250487991,0.949198657,0.972291567,0.960745112,1.014832451,1.005838941,1.010335696,1.015765287,1.026733579,1.021249433,,
+BRD-K44992723,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.280133729,0.22116443,0.25064908,0.077717427,0.081283445,0.079500436,0.038771839,0.040079864,0.039425852,0.065089902,0.072993966,0.069041934,,
+BRD-K20477350,COc1ccc(cc1OC)CCN(C)CCCOc1ccc(cc1)S(=O)(=O)c1[nH]c2ccccc2c1C(C)C,0.256142949,0.245336154,0.250739551,0.072042323,0.072900447,0.072471385,0.049851627,0.041287278,0.045569452,0.064485242,0.076721328,0.070603285,,
+CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.2521,0.25012,0.25111,0.204625882,0.218653723,0.211639803,0.044795181,0.045042271,0.044918726,0.197954813,0.189699272,0.193827043,,
+ERYTHROMYCIN ESTOLATE,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.26197,0.24261,0.25229,1.070195259,1.11883565,1.094515455,1.023560166,1.027648276,1.025604221,0.728567851,0.73992647,0.734247161,0.952925,
+CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.18732,0.31733,0.252325,0.656832224,0.665808232,0.661320228,1.022772922,1.022305711,1.022539316,1.235388749,1.181200541,1.208294645,,
+BRD-A85731040,CCOC(=O)c1ccc(cc1)NC(=S)N[C@@H](NC(=O)c1ccc(cc1)Br)C(Cl)(Cl)Cl,0.248751586,0.258151461,0.253451523,0.989519097,0.945602107,0.967560602,0.810141023,0.946452856,0.87829694,0.97637796,0.999588358,0.987983159,,
+BRD-K61473003,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.307690593,0.199638913,0.253664753,0.070598009,0.070130581,0.070364295,0.046272302,0.045124799,0.045698551,0.058042491,0.056780895,0.057411693,,
+BRD-K37606659,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.214955979,0.292983821,0.2539699,0.896564852,1.050523219,0.973544036,1.003337425,0.951188846,0.977263136,1.058995897,1.012917527,1.035956712,,
+BRD-K30785413,OCCOc1ccccc1[C@@H]1N2[C@H]([C@H](C(=O)O)[C@@]11C(=O)Nc3ccc(cc31)C#CC1=CCCCC1)C(=O)O[C@H]([C@H]2c1ccccc1)c1ccccc1,0.254473592,0.255324674,0.254899133,1.029624237,1.015334595,1.022479416,1.00858297,1.003494878,1.006038924,0.918526447,0.970681977,0.944604212,,
+BRD-K90447308,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(cc1)Cl)C[C@]13CCN(CC1)Cc1ccccc1,0.246328145,0.26405267,0.255190407,0.071124223,0.072766079,0.071945151,0.047149823,0.047460008,0.047304915,0.057339241,0.064143527,0.060741384,,
+BRD-K12731360,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.304358157,0.207448522,0.255903339,0.99639681,1.01675803,1.00657742,0.983582997,0.986839531,0.985211264,0.976699643,0.989633842,0.983166743,,
+BRD-K44006386,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,0.260187848,0.252471121,0.256329484,0.245219339,0.141155183,0.193187261,0.947268964,0.750900407,0.849084685,0.988822971,0.946457009,0.96763999,,
+BRD-K79134755,COC(=O)[C@@H]1[C@H](C(=O)O)[C@]2([C@H](N1C)c1ccccc1)C(=O)Nc1ccc(cc12)C#Cc1ccc(cc1)OC,0.235315095,0.277555182,0.256435139,0.960827493,1.0081723,0.984499896,1.006416779,0.973639597,0.990028188,1.008247528,1.002253188,1.005250358,,
+BRD-K06603259,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,0.189357609,0.325116113,0.257236861,0.130769955,0.172101695,0.151435825,0.090928686,0.068773674,0.07985118,0.098744342,0.0924583,0.095601321,,
+BRD-K62927174,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)Cn1cnnn1,0.189357609,0.325116113,0.257236861,0.955739734,0.966128181,0.960933958,0.99336731,1.004480496,0.998923903,1.11939711,1.106338606,1.112867858,,
+BRD-K51469567,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.273663289,0.242284926,0.257974108,0.080807909,0.071648825,0.076228367,0.068180193,0.086126517,0.077153355,0.096802162,0.11465603,0.105729096,,
+GAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,0.24156,0.27499,0.258275,0.213390353,0.20775975,0.210575051,0.041379613,0.041034255,0.041206934,0.25231127,0.196443211,0.224377241,1.007695,
+BRD-K09608337,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.265154069,0.253174738,0.259164404,0.893530936,0.993755887,0.943643411,1.008462919,0.959713017,0.984087968,0.971624983,1.027118015,0.999371499,,
+BRD-K89523166,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,0.271743431,0.249026937,0.260385184,0.989410547,0.912922958,0.951166752,0.981004645,0.977617787,0.979311216,0.971692093,1.019075,0.995383547,,
+BRD-K41599323,NC(=O)N1CCC(CC1)CC(=O)N1CCC(CC1)[C@H]1c2ncc(cc2CCc2cc(cc(c21)Br)Cl)Br,0.234719088,0.286522494,0.260620791,1.015741083,1.013424734,1.014582908,1.048904229,1.054013652,1.05145894,0.871352215,0.8748504,0.873101308,,
+BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.25886,0.26278,0.26082,0.664521177,0.688490312,0.676505745,0.76588168,0.86070167,0.813291675,0.54796228,0.547083831,0.547523055,,
+BRD-K00003117,Nc1nc(ns1)/C(=N/O)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)/C=C/1\CCN([C@@H]2CCNC2)C1=O,0.398931658,0.123972478,0.261452068,1.017723065,1.008802742,1.013262904,1.018063667,0.944818909,0.981441288,0.966491847,0.942281463,0.954386655,,
+BRD-K09208538,CC/1=C(CCC(=O)O)C/2=N\C1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C2)C(=C4C)CCC(=O)O)C(=C3C)C=C)C(=C1C)C=C,0.278173017,0.245514559,0.261843788,1.093021245,1.026654935,1.05983809,0.997671859,1.001446279,0.999559069,1.036824641,1.040969133,1.038896887,,
+BRD-K96108118,Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c1cc(c(c(c1)Br)O)Br,0.24578776,0.278273681,0.26203072,0.993888883,1.024489264,1.009189074,1.0338715,1.029139557,1.031505528,0.886369706,0.946695924,0.916532815,,
+BRD-K96510191,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)NC1CCCCC1,0.235412394,0.292025193,0.263718793,0.935950035,0.932029512,0.933989773,0.980210718,0.983075922,0.98164332,0.977044893,0.994633938,0.985839416,,
+CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12,0.25749,0.27033,0.26391,0.519673284,0.4594411,0.489557192,1.021355436,1.03247251,1.026913973,0.692931876,0.514210721,0.603571298,,
+BRD-K87291959,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,0.263526647,0.265332857,0.264429752,0.511694203,0.560653843,0.536174023,0.210830946,0.214118639,0.212474792,0.588575063,0.570490672,0.579532868,,
+BRD-K49203375,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C,0.263526647,0.265332857,0.264429752,0.973227576,0.971804286,0.972515931,1.014926824,1.008994379,1.011960601,1.152352711,1.051865663,1.102109187,,
+APREPITANT,CC(OC1OCCN(C(C)c2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.27819,0.25166,0.264925,0.72181074,0.815538799,0.76867477,1.005099992,1.029635388,1.01736769,0.89522662,1.006705483,0.950966052,1.0707,
+BRD-M81343140,CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)C=CC=C3CO[C@H]4[C@@H](O)C(=C[C@@H](C(=O)O1)[C@@]43O)C)O2.CO[C@H]1C[C@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@@H](C)O[C@@H](C[C@@H]1OC)O[C@H]1[C@@H](C)C=CC=C2CO[C@H]3[C@@H](O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](CC=C1C)O[C@]1(CC[C@@H](C)[C@@H](O1)C(C)C)C4)[C@@]32O)C,0.337770314,0.193388374,0.265579344,0.069759521,0.08292647,0.076342995,0.096855989,0.076858545,0.086857267,0.71076363,0.702273522,0.706518576,,
+GOSSYPOL,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0.24384,0.28866,0.26625,0.899308392,0.982436525,0.940872458,1.029961771,1.031858495,1.030910133,0.948968227,0.907619855,0.928294041,1.01944,1.08765
+POMIFERIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,0.25669,0.27876,0.267725,0.544612558,0.580280908,0.562446733,0.315073358,0.458669248,0.386871303,0.284950662,0.303879237,0.294414949,1.01386,1.031585
+BRD-K40865751,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)Nc1ccc2c(c1)OCO2,0.284972929,0.251136292,0.26805461,0.945292032,0.940806478,0.943049255,1.008889193,1.004930629,1.006909911,1.00363217,0.980446059,0.992039115,,
+BRD-K83479133,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)Cn1cnnn1,0.179083224,0.357875772,0.268479498,1.034729392,1.023923015,1.029326203,1.00030526,1.022347415,1.011326338,1.006135095,1.004332172,1.005233634,,
+BRD-K16732600,COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(=O)O)-c1cc(cc(c1)Cl)Cl,0.189411517,0.349149639,0.269280578,1.00271702,0.999017141,1.000867081,0.7947786,0.993168889,0.893973745,1.061801862,1.005171006,1.033486434,,
+CELASTROL,CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C,0.29375,0.24578,0.269765,0.210731095,0.211597982,0.211164539,0.047073131,0.045714737,0.046393934,0.073562149,0.073756024,0.073659086,1.0233,
+BRD-K31389474,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F,0.266193128,0.274127158,0.270160143,0.968831106,0.955725021,0.962278064,1.085275613,1.07342639,1.079351002,1.037679113,1.065798678,1.051738896,,
+BRD-K46982791,Oc1ccc(c2cccnc12)Cl,0.321973739,0.219204823,0.270589281,0.80942197,0.803469731,0.806445851,0.39449992,0.380805026,0.387652473,0.123179442,0.281021161,0.202100302,,
+BRD-K71456085,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.364428216,0.177213516,0.270820866,1.024228858,1.000097605,1.012163231,0.989781299,0.996839812,0.993310555,1.066367828,1.030549051,1.04845844,,
+BRD-K01824982,CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]21C)C(=O)O)OC(=O)CCC(=O)O,0.270395141,0.271582484,0.270988813,1.011366498,1.051661167,1.031513833,1.007122156,1.00786187,1.007492013,0.974030167,0.921618814,0.947824491,,
+FLUFENAMIC ACID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.25977,0.28328,0.271525,1.027252646,1.027736607,1.027494626,1.032673499,1.004587189,1.018630344,0.787527287,0.92678323,0.857155258,,0.965545
+BRD-K68854329,O[C@@H]1Cc2c(cc(cc2O[C@@H]1C1=C2C=C(C=C(O)C(=C2C(=O)C(=C1)O)O)[C@H]1Oc2cc(cc(c2C[C@H]1OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O,0.27592786,0.268090637,0.272009248,0.57141815,0.587943373,0.579680761,1.020237322,1.004954328,1.012595825,1.00547361,1.00525308,1.005363345,,
+"7,8-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,0.25823,0.28599,0.27211,0.654632061,0.607716062,0.631174062,0.91163191,0.899109146,0.905370528,0.835942404,0.634995395,0.7354689,0.954315,
+HAEMATOPORPHYRIN,Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)c(C)c3CCC(=O)O,0.27368,0.27091,0.272295,0.794685899,0.834009468,0.814347683,0.991275908,0.969049871,0.98016289,0.880109064,0.899489162,0.889799113,1.06285,
+BRD-A80588475,CCCCCCCCCCCCP(=O)(F)CC(C)C,0.274265718,0.271183764,0.272724741,0.980787922,1.014630439,0.997709181,0.995807793,0.990673625,0.993240709,1.03122791,1.054665786,1.042946848,,
+BRD-K74747084,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1,0.268471039,0.277407595,0.272939317,1.038547996,0.997494203,1.018021099,0.9964145,1.058968221,1.02769136,0.977878065,0.996722198,0.987300132,,
+BRD-K00003344,NC(=O)[C@@H]1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(c4C(=O)[C@@H]3C(=O)[C@]2(O)C1=O)O,0.392038436,0.154281092,0.273159764,0.95422869,1.055148066,1.004688378,0.990494887,0.986202255,0.988348571,0.725840969,0.788214189,0.757027579,,
+BRD-K34518971,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,0.210267537,0.336564405,0.273415971,1.012716038,0.995066791,1.003891415,0.993486441,0.997158561,0.995322501,1.040583653,0.99961118,1.020097417,,
+BRD-K00571681,COc1cc2nc(nc(c2cc1OC)Nc1ccc(c(c1)Cl)F)N1CCCN(CC1)Cc1ccccc1,0.24793174,0.299851375,0.273891557,0.072451467,0.066192517,0.069321992,0.07198837,0.061399907,0.066694139,0.053069305,0.0604112,0.056740253,,
+BRD-K98137479,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.29331879,0.255083516,0.274201153,0.81897504,0.967046361,0.8930107,0.796390576,0.897082874,0.846736725,0.885568004,0.944403273,0.914985639,,
+INDOLE-3-CARBINOL,OCc1c[nH]c2ccccc12,0.25498,0.29567,0.275325,0.842287321,0.866273579,0.85428045,0.996148829,0.997458859,0.996803844,0.955426954,1.082605573,1.019016263,1.10445,0.92298
+MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.20111,0.3498,0.275455,1.002880712,0.968290258,0.985585485,1.066413063,1.05485504,1.060634052,1.197552842,0.737907251,0.967730046,0.9799,1.12775
+BRD-K43570081,CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C/[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O,0.283423141,0.269257666,0.276340403,0.536725788,0.564528911,0.550627349,0.765743607,0.791218805,0.778481206,0.140918798,0.160249629,0.150584214,,
+BRD-K53482787,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.276993617,0.277471217,0.277232417,1.031065017,1.108356021,1.069710519,1.030949803,1.017415769,1.024182786,0.883975662,0.937443619,0.910709641,,
+BRD-K17506650,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1,0.274845372,0.281444318,0.278144845,1.115715395,1.061206874,1.088461135,0.991544318,0.992909799,0.992227059,1.05793601,1.067033876,1.062484943,,
+BRD-K01825680,Cc1cc(c(cc1NC(=O)c1cc(cc(c1O)I)I)Cl)[C@@H](C#N)c1ccc(cc1)Cl,0.309944851,0.247121419,0.278533135,1.075610902,1.100481925,1.088046413,0.631675237,0.675452974,0.653564105,1.080640555,1.094783157,1.087711856,,
+CEFUROXIME AXETIL,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,0.27219,0.28686,0.279525,1.089741603,1.051207133,1.070474368,0.992491937,0.9891549,0.990823418,1.458568768,1.726291512,1.59243014,,
+BRD-K58138547,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.356728424,0.202804909,0.279766666,0.074968092,0.080370393,0.077669243,0.043896089,0.043272594,0.043584341,0.06322514,0.069949901,0.066587521,,
+HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,0.23454,0.32658,0.28056,0.353589165,0.410432283,0.382010724,0.432008859,0.378893955,0.405451407,0.364486251,0.318393063,0.341439657,,0.259585
+BRD-K71995962,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)O)C(=O)N2,0.304202851,0.257310914,0.280756883,1.012792073,1.038811822,1.025801948,1.038273813,1.024691508,1.03148266,1.036459189,1.051711271,1.04408523,,
+BRD-K76613174,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.254288792,0.308092527,0.28119066,1.09766936,1.034793018,1.066231189,0.981247572,0.972147396,0.976697484,0.942930716,1.001485231,0.972207974,,
+BRD-K00003313,COc1cc2c(cc1O)CCN[C@@]12CS[C@H]2[C@H]3[C@@H]4N(C)[C@@H](Cc5cc(c(c(c54)O)OC)C)[C@H](O)N3[C@@H](COC1=O)c1c3c(c(c(c12)OC(=O)C)C)OCO3,0.415258265,0.147205038,0.281231652,0.923603873,0.83940649,0.881505181,0.456372593,0.587251978,0.521812286,0.068534783,0.107897747,0.088216265,,
+BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.29752,0.26536,0.28144,1.203655804,1.164150631,1.183903218,0.955935759,1.0316868,0.99381128,1.418838552,0.960183454,1.189511003,,
+BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.29752,0.26536,0.28144,1.203655804,1.164150631,1.183903218,0.955935759,1.0316868,0.99381128,1.418838552,0.960183454,1.189511003,,
+BRD-K86885893,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.304270417,0.258636389,0.281453403,0.889041969,0.953391143,0.921216556,1.005658444,0.971124989,0.988391717,0.886686007,0.932268446,0.909477227,,
+TEPOXALIN,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,0.27781,0.28598,0.281895,0.529648794,0.615251359,0.572450077,1.010517049,0.975175239,0.992846144,0.688846592,0.877807758,0.783327175,,1.049235
+DOXIFLURIDINE,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,0.33924,0.22797,0.283605,1.118154019,0.884460739,1.001307379,1.007106204,1.015852097,1.01147915,1.118657586,1.142915225,1.130786406,1.002395,
+BRD-K79498538,OC[C@@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)N1CCc2ccccc2C1,0.268324129,0.299413902,0.283869015,0.907109613,0.921542269,0.914325941,1.065296184,1.018339733,1.041817959,0.932778379,0.924921767,0.928850073,,
+BRD-K17706450,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)Nc1ccccc1,0.255763572,0.312631345,0.284197459,1.006366215,1.001297779,1.003831997,0.977758261,0.974725108,0.976241685,0.982617937,0.974914161,0.978766049,,
+BRD-K65470344,Cc1c(ccc2n(c(cc12)C#N)Cc1cn[nH]c1)CN1CCC(CC1)Nc1ncnc2sc(cc12)CC(F)(F)F,0.24642867,0.321987457,0.284208063,0.07106743,0.072356327,0.071711879,0.068638937,0.086905625,0.077772281,0.992711619,0.750526077,0.871618848,,
+BRD-K24844714,FC1=CNC(=O)NC1=O,0.312312604,0.256467954,0.284390279,0.833548622,0.908331601,0.870940111,0.995409827,0.999176757,0.997293292,0.776444711,0.72938788,0.752916296,,
+BRD-A50868427,CCCCCOc1ccc(cc1)[C@@H]1N(Cc2ccco2)C(=O)C(=C1C(=O)c1ccc2c(c1)OCCO2)O,0.204887445,0.364533515,0.28471048,1.012868004,1.003851793,1.008359898,1.019518887,1.030755494,1.025137191,1.037367963,1.033016776,1.03519237,,
+BRD-K15781688,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,0.277737012,0.291798721,0.284767866,0.919203525,0.899321537,0.909262531,1.027410138,1.020705669,1.024057904,0.950942004,0.989424042,0.970183023,,
+TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.25607,0.3152,0.285635,1.272655864,1.239649083,1.256152473,1.00804247,1.010613944,1.009328207,0.952825869,1.200205184,1.076515526,,0.894355
+BRD-K27229401,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.287442996,0.284512076,0.285977536,0.984944548,0.809227288,0.897085918,1.003605957,1.005333362,1.00446966,0.940152971,0.96072314,0.950438056,,
+BRD-K28984605,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.239390551,0.334613127,0.287001839,0.811162658,0.73167689,0.771419774,1.01921134,1.018245791,1.018728565,1.025260925,1.027001558,1.026131242,,
+BRD-K72934808,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Cn1cnnn1,0.286899043,0.287175926,0.287037485,0.985553278,1.019072982,1.00231313,0.985650235,0.979464326,0.982557281,0.961817021,1.001801443,0.981809232,,
+PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.30091,0.2752,0.288055,0.412505072,0.383745167,0.39812512,0.677898776,0.974945442,0.826422109,0.385299532,0.402064306,0.393681919,,0.298735
+BRD-K27539181,Cc1cc(c2nc(cc(c2c1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)-c1ccccn1)C,0.293893904,0.282538172,0.288216038,1.025457472,1.030785403,1.028121437,0.916485891,1.011751564,0.964118727,1.08625608,1.104345786,1.095300933,,
+BRD-K73425385,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.468670139,0.107832416,0.288251277,1.01147948,0.97981272,0.9956461,1.011297424,1.028431926,1.019864675,0.986428312,0.976686862,0.981557587,,
+BRD-K72331824,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.309742081,0.266897984,0.288320033,0.297801065,0.462558636,0.380179851,0.300906411,0.282548536,0.291727473,0.850947353,0.804828341,0.827887847,,
+BRD-K90830492,C1CC(CCN1)[C@@H](COc1ccc(cc1)-c1nc2ccccc2n1Cc1ccccc1)n1c(nc2ccccc12)-c1ccccc1,0.275197558,0.302411443,0.2888045,0.07365668,0.0768229,0.07523979,0.041030589,0.041063557,0.041047073,0.062046487,0.065608661,0.063827574,,
+ISOPOMIFERIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.31788,0.26216,0.29002,0.703529677,0.752005382,0.727767529,0.997271702,0.949300518,0.97328611,0.996312541,0.685868692,0.841090616,0.98141,0.863655
+BRD-A22698335,CO[C@@H]([C@H]1Cc2cc3cc(c(c(c3c(c2C(=O)[C@@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@@H](O)[C@@H](C)O1)O)O)C)O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,0.23832898,0.344049376,0.291189178,0.514400368,0.496731809,0.505566089,0.986324789,0.993387006,0.989855897,0.084417478,0.187280259,0.135848869,,
+BRD-K33387988,C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.454432146,0.128420665,0.291426406,0.919257767,0.887948693,0.90360323,0.995777392,0.991568465,0.993672929,0.996648138,0.962905534,0.979776836,,
+BRD-K91411639,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,0.313843717,0.27037308,0.292108398,1.008496428,1.017841775,1.013169101,0.985914732,0.985207674,0.985561203,1.027057978,1.009077048,1.018067513,,
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+BRD-K59498647,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)C1CCCCC1,0.357830993,0.291013745,0.324422369,0.851837384,0.881287681,0.866562533,1.019485453,1.012363634,1.015924543,0.995973067,1.081089046,1.038531057,,
+SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.35655,0.29477,0.32566,0.986890777,0.863084115,0.924987446,1.108836954,1.111016952,1.109926953,0.759114602,0.823021092,0.791067847,,1.209695
+BRD-K21292596,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.278902798,0.373203817,0.326053308,0.959786489,0.957042248,0.958414369,0.975844135,0.985220693,0.980532414,0.991434623,0.909634008,0.950534316,,
+BRD-K64577556,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,0.368361893,0.285483556,0.326922724,0.938360777,0.8666125,0.902486639,1.01362415,1.006368487,1.009996318,0.943721913,0.909369903,0.926545908,,
+BRD-K61331771,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)N1CCC(CC1)Cc1ccccc1,0.258608226,0.396133926,0.327371076,0.549876171,0.529357977,0.539617074,1.033073139,1.027997918,1.030535529,1.04556043,1.037507368,1.041533899,,
+BRD-K07565392,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)C(F)(F)F,0.338361794,0.31655503,0.327458412,0.644664803,0.651335672,0.648000237,0.699842842,0.736953994,0.718398418,0.484571267,0.491762724,0.488166996,,
+BRD-K94787027,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.557438563,0.097737403,0.327587983,1.038236699,0.766326036,0.902281368,1.000150687,0.991474848,0.995812767,0.845598445,0.838059291,0.841828868,,
+BRD-K87700323,CCCCCCCCCCCCCCCC[n+]1ccccc1,0.291375507,0.365258831,0.328317169,0.069793264,0.069366103,0.069579684,0.03831957,0.037721532,0.038020551,0.075546878,0.070898741,0.07322281,,
+BRD-K94319360,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.339735759,0.319649705,0.329692732,1.052806313,0.950394988,1.00160065,0.887034708,0.917408957,0.902221832,0.977236831,0.980007185,0.978622008,,
+BRD-K83524207,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.327202316,0.333214243,0.33020828,0.926457268,0.950415054,0.938436161,0.964855689,1.000668188,0.982761939,0.882753107,0.914732235,0.898742671,,
+BRD-A37950251,Cn1cc(c2ccccc12)CN1CCC(CC1)C(=O)N[C@@H](c1ccc(cc1)F)c1ccc2ccccc2n1,0.308390043,0.353077756,0.330733899,0.072555983,0.07375783,0.073156907,0.666622208,0.626035526,0.646328867,0.893459916,0.778171751,0.835815834,,
+BRD-K87643878,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.447039881,0.215099106,0.331069494,0.079641426,0.077187259,0.078414343,0.07256453,0.116844933,0.094704731,0.066618563,0.062324002,0.064471283,,
+CETYLPYRIDINIUM CHLORIDE,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],0.33497,0.32782,0.331395,0.101475714,0.105596109,0.103535912,0.045721022,0.045757416,0.045739219,0.316129788,0.319769611,0.317949699,,
+BRD-K62627508,COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1c1cccc(c1F)Cl)c1ccc(cc1F)Cl)C(=O)O,0.396959926,0.266124203,0.331542065,0.935553471,1.010804585,0.973179028,0.0764223,0.066438561,0.071430431,0.420854553,0.647089582,0.533972068,,
+BRD-K22352910,OCc1ccc(cc1)[C@@H]1N(C2CCCCC2)C(=O)c2ccccc2[C@]1(Cc1ccccc1I)C(=O)O,0.31341419,0.354369806,0.333891998,1.003929331,1.000787945,1.002358638,1.05567748,1.049634905,1.052656192,1.019198251,1.023964809,1.02158153,,
+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,0.338461387,0.330133079,0.334297233,0.842822573,0.834766628,0.8387946,0.987654591,0.988658669,0.98815663,1.046707673,0.968165225,1.007436449,,
+BRD-K54206693,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.508298585,0.163742899,0.336020742,1.018499777,0.941942828,0.980221303,1.013083619,0.987323074,1.000203347,0.941114761,0.938785024,0.939949893,,
+BRD-K39835385,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(F)(F)F,0.33824263,0.338598745,0.338420688,1.051768624,1.021349282,1.036558953,1.008021115,1.01360093,1.010811023,1.052155873,1.025524615,1.038840244,,
+BRD-K08438429,Clc1ccc(cc1Cl)CN(CCCNC(=S)NCCCc1cnc[nH]1)c1ccc(cn1)Br,0.281742337,0.395260092,0.338501215,0.591800172,0.690491807,0.641145989,0.93932602,0.794585135,0.866955578,0.980258073,0.958315468,0.969286771,,
+BRD-K56547488,Cc1cccc(c1)/C=C(\CCC(=O)O)c1nc2ccccc2s1,0.337515769,0.340310866,0.338913318,1.096577904,1.01433902,1.055458462,1.01283912,1.003037425,1.007938273,1.075451357,1.025850962,1.05065116,,
+BRD-K55679505,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,0.363149584,0.316473642,0.339811613,0.968278417,1.011286559,0.989782488,1.059116071,1.08245381,1.07078494,0.843176651,0.803897771,0.823537211,,
+BRD-K94908614,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,0.324482807,0.355420588,0.339951698,0.945929879,0.976765204,0.961347542,0.989898863,0.900885944,0.945392404,1.081746058,1.06213717,1.071941614,,
+BRD-K00003482,COc1cc(cc2n(cc(c12)C)C1CC1)C(=O)N1CCC2(CC1)CC(=O)c1cc(ccc1O2)-c1cncc(c1)C(=O)O,0.351690416,0.330656543,0.34117348,0.893967584,1.003364985,0.948666285,0.923240205,0.953681616,0.938460911,0.992480403,0.987023776,0.98975209,,
+BRD-K31174312,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CC1,0.435323892,0.247913428,0.34161866,1.032785173,1.034730837,1.033758005,1.037358426,1.031807089,1.034582757,0.990280596,0.947712091,0.968996344,,
+BRD-K02205916,ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@@H]1O[C@H](CSc2ccncc2)C[C@@H](O1)c1ccccc1,0.375451799,0.310394406,0.342923102,0.976707969,0.989915531,0.98331175,1.002905068,0.992219,0.997562034,1.036710095,1.010162423,1.023436259,,
+BRD-K39746403,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.335055521,0.352691096,0.343873309,1.035723144,1.053613695,1.044668419,1.023111765,1.032195037,1.027653401,1.060423086,1.103178296,1.081800691,,
+ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.35959,0.32888,0.344235,1.223258041,1.273293131,1.248275586,0.884354605,0.978782951,0.931568778,1.211034889,0.935253539,1.073144214,,0.92411
+BRD-K06877872,COc1ccc(cc1)C#Cc1ccc2c(c1)[C@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccccc1OCCO)C(=O)O)C(=O)N2,0.403125945,0.286345156,0.34473555,0.988850628,0.990940109,0.989895369,0.998811544,0.995235386,0.997023465,0.987949706,0.991105107,0.989527407,,
+CLOFAZIMINE,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0.36454,0.32754,0.34604,0.271460967,0.238869902,0.255165435,0.998951326,1.027321654,1.01313649,0.752704466,0.436564823,0.594634644,,
+BRD-K94913605,Cc1ccc(cc1)OCCn1c(nc2ccccc12)CC(C)(C)C,0.460235367,0.232947722,0.346591545,1.030978935,1.023099415,1.027039175,1.001271743,1.015152597,1.00821217,1.040924386,1.118984161,1.079954274,,
+BRD-K36990484,CCN1C=C(C(=O)O)C(=O)c2cc(c(cc21)N1CCN(CC1)C(=S)Nc1cc(ccc1Cl)C(F)(F)F)F,0.286254798,0.408828112,0.347541455,0.982789802,0.965506513,0.974148157,1.007712055,0.996604554,1.002158304,0.565953035,0.466047194,0.516000115,,
+BRD-K90779185,CCCNC(=O)COc1cccc(c1)[C@@H](CCc1ccc(c(c1)OC)OC)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC,0.36489858,0.331612112,0.348255346,0.70005775,0.737700495,0.718879122,1.011565108,1.002785637,1.007175373,1.028208639,1.042386262,1.035297451,,
+BRD-K94079315,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1,0.384456737,0.313122824,0.348789781,0.96185864,0.984394645,0.973126642,1.02722663,1.014849419,1.021038025,1.111816421,0.945981247,1.028898834,,
+BRD-K94250879,OC/C=C/1\O[C@@H]2CC(=O)N2[C@H]1C(=O)O,0.359240634,0.345197367,0.352219,0.888576781,0.97392979,0.931253285,0.981115601,0.975779771,0.978447686,1.015691813,1.012401561,1.014046687,,
+BRD-A62129005,CC(C)c1c(ccc2c1CC[C@H]1C(C)(C)CCC[C@@]12C)O,0.361567451,0.342898342,0.352232897,0.759727537,0.712544825,0.736136181,0.051577423,0.049827094,0.050702258,0.330054805,0.099186247,0.214620526,,
+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,0.307747564,0.402889555,0.355318559,0.877610542,0.808240182,0.842925362,0.984814113,1.00933758,0.997075847,1.007916947,0.955724134,0.981820541,,
+BRD-K67496524,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)C(F)(F)F,0.377284303,0.336548767,0.356916535,0.522710525,0.486993423,0.504851974,0.78184747,0.740623039,0.761235255,0.941101004,0.881274332,0.911187668,,
+BRD-K25797161,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.337957038,0.375980326,0.356968682,0.835467498,0.762127246,0.798797372,0.477539462,0.778296683,0.627918072,0.933595148,0.962760152,0.94817765,,
+BRD-K73197500,CC1(C)CC(=O)c2c(n(nc2C(F)(F)F)-c2ccc(c(c2)N[C@H]2CC[C@@H](CC2)OC(=O)CN)C(=O)N)C1,0.36470408,0.35091719,0.357810635,0.67465814,0.573992597,0.624325368,0.719131617,0.676963835,0.698047726,0.126817724,0.218771767,0.172794746,,
+BRD-K26931203,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.402386297,0.316321056,0.359353676,0.876390462,0.787597218,0.83199384,1.094516257,1.068841764,1.081679011,0.854525554,0.907896618,0.881211086,,
+BRD-K23677682,CN[C@H]1CN(C[C@@H]1OC)c1ccc2c(n1)N(C=C(C(=O)O)C2=O)c1nccs1,0.360206478,0.359003043,0.359604761,0.996300383,0.907518793,0.951909588,0.95197856,0.932873795,0.942426177,0.631507324,0.636375728,0.633941526,,
+IODOFORM,IC(I)I,0.35786,0.3623,0.36008,1.039997362,1.054084633,1.047040998,0.993327937,0.989649277,0.991488607,0.948748477,0.973107102,0.960927789,,0.598335
+BRD-K27409223,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCCCC1)C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F,0.506335408,0.215837779,0.361086594,0.968774326,0.967760551,0.968267438,0.92922937,1.005658886,0.967444128,1.042834187,1.025969106,1.034401647,,
+BRD-K73115003,N(c1ccccc1)c1nc2c(ccc3ccccc32)s1,0.394487457,0.328564091,0.361525774,0.611455147,0.556631231,0.584043189,0.96250363,0.960068279,0.961285954,0.978078726,1.016149529,0.997114128,,
+BRD-K36539178,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(cc(c4C3=O)O)O)c3ccc(cc3)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.356479602,0.366886391,0.361682996,0.96743612,0.988536029,0.977986075,0.933287445,0.94116547,0.937226458,0.96026619,0.896599598,0.928432894,,
+ISOCOTOIN,COc1cc(O)cc(O)c1C(=O)c1ccccc1,0.37073,0.35514,0.362935,0.512959636,0.47775236,0.495355998,0.990850248,0.989189722,0.990019985,1.084753788,1.042564315,1.063659052,,0.752215
+BRD-K00003183,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C,0.390709706,0.337807207,0.364258456,1.003371066,1.004521173,1.00394612,0.109072581,0.18847883,0.148775706,0.901848231,0.881085698,0.891466965,,
+BRD-K12815005,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cncnc1)C#CC1CCCC1,0.418113786,0.311207852,0.364660819,0.966387401,0.975654062,0.971020731,0.975029702,0.971688218,0.97335896,0.966342736,0.97680118,0.971571958,,
+CARMOFUR,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.36916,0.36272,0.36594,0.884699443,0.838476463,0.861587953,1.031559869,1.037216697,1.034388283,0.779524795,0.831771036,0.805647915,,
+LITHOCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0.3592,0.37309,0.366145,1.113151919,1.066944369,1.090048144,1.030293855,1.025062863,1.027678359,0.892516955,0.914288037,0.903402496,,
+CLOSANTEL,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,0.4046,0.33079,0.367695,1.002533658,1.046251375,1.024392516,0.997811076,0.962219913,0.980015495,0.508319745,0.488785602,0.498552674,,
+TENIPOSIDE,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,0.45739,0.28335,0.37037,0.361093884,0.339527134,0.350310509,1.029174838,1.021444568,1.025309703,0.295527409,0.453146219,0.374336814,1.15605,
+BRD-K24911846,CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1cc(ncn1)NC(=O)C1CC1,0.265580325,0.476837801,0.371209063,0.103475516,0.101122119,0.102298818,0.612760661,0.549955828,0.581358244,0.061741039,0.075640478,0.068690759,,
+BRD-K87095742,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C2=O,0.464495694,0.27825797,0.371376832,1.077298173,1.034118638,1.055708406,1.010089886,0.998057861,1.004073874,0.998709612,1.057389133,1.028049373,,
+TETRANDRINE,COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,0.49425,0.25217,0.37321,0.901371772,1.081033995,0.991202884,1.00327735,0.99290718,0.998092265,0.82499356,0.834592565,0.829793063,,
+BRD-A13066870,COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc1ccccc1)c1ccc(s1)Cl)C(=O)CCl,0.419483701,0.327544397,0.373514049,0.071938493,0.063603525,0.067771009,0.048980876,0.04457661,0.046778743,0.060732388,0.070147751,0.06544007,,
+BRD-K51825814,C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](CO)O1)c1ccccc1,0.426822719,0.320250118,0.373536418,0.985597485,0.961314893,0.973456189,0.998956073,1.002595039,1.000775556,0.991837168,1.051200968,1.021519068,,
+BRD-K67035074,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.305711614,0.443435765,0.374573689,0.847393748,0.913934231,0.880663989,0.92796538,0.973263437,0.950614409,1.027573303,1.056837387,1.042205345,,
+BRD-K02558072,COC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.507624516,0.247300589,0.377462552,0.952612658,0.943313093,0.947962876,1.012373672,1.0166895,1.014531586,1.163702019,1.137378818,1.150540419,,
+BRD-K81917392,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)O2)[C@H](C)CO,0.374801978,0.381560246,0.378181112,0.806631354,0.753405854,0.780018604,0.914642323,0.833950493,0.874296408,0.9907743,0.979096451,0.984935376,,
+BRD-K03816923,CC(=O)c1c(c(c(c(c1O)Cc1c(c2c(c(c1O)C(=O)/C=C/c1ccccc1)OC(C)(C)C=C2)O)O)C)O,0.44936145,0.308854418,0.379107934,1.119294305,1.116743829,1.118019067,0.996602002,0.994312574,0.995457288,1.017525789,0.988327672,1.002926731,,
+EMODIN,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0.37899,0.37972,0.379355,1.007898693,0.948334384,0.978116539,0.998646922,0.9926925,0.995669711,1.051743854,0.978562427,1.01515314,,0.854185
+BRD-K45869097,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.316964391,0.443199382,0.380081886,0.971721569,0.73833271,0.855027139,0.950844425,0.891540452,0.921192438,0.908932868,0.853294726,0.881113797,,
+BRD-K45370747,OCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCO)C3=O,0.383950975,0.378674778,0.381312876,0.120531505,0.132908983,0.126720244,0.812202292,0.820778178,0.816490235,0.747038325,0.596015111,0.671526718,,
+BRD-K59941628,C[C@@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.355639236,0.407255687,0.381447462,1.02086481,0.981524407,1.001194608,0.965392372,0.966116254,0.965754313,0.960598129,0.998481606,0.979539868,,
+BRD-K28452984,CC(=CCc1cccc2c(c[nH]c12)C1=C(O)C(=O)C(=C(O)C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)C,0.393132844,0.370711279,0.381922061,0.987307097,1.099958528,1.043632813,0.734970032,0.688060078,0.711515055,0.778838136,0.731646275,0.755242206,,
+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,0.406001333,0.359982951,0.382992142,0.990597343,1.01205941,1.001328377,1.064661568,1.067897496,1.066279532,0.921799571,0.963257472,0.942528522,,
+BRD-K48853221,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.378715217,0.387281172,0.382998195,0.082443532,0.084507802,0.083475667,0.04439454,0.043499107,0.043946823,0.064850908,0.065247818,0.065049363,,
+GANGALEOIDIN,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,0.36991,0.39661,0.38326,0.977753983,1.035568077,1.00666103,1.048725089,1.068191793,1.058458441,1.04684814,1.067985439,1.057416789,,1.18975
+CITRININ,CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O,0.35801,0.4126,0.385305,1.002767429,0.972760578,0.987764003,0.973178101,0.969571202,0.971374651,1.112367697,0.799097772,0.955732735,,
+BRD-K76183666,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.274311085,0.496430793,0.385370939,0.419233508,0.750748356,0.584990932,0.096637774,0.053744535,0.075191155,1.033610491,0.717230088,0.87542029,,
+BRD-K00003370,OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)OCC1(O)CCN(CC1)c1cc2c(cc1F)C(=O)C(=CN2C1CC1)C(=O)O,0.404350674,0.369472994,0.386911834,1.051141869,0.964896563,1.008019216,1.019901984,1.038688009,1.029294996,0.963592222,0.928826738,0.94620948,,
+BRD-K61845293,CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C,0.557381505,0.216739077,0.387060291,0.43201475,0.385490828,0.408752789,0.372575508,0.469768181,0.421171845,1.063642757,0.679750009,0.871696383,,
+BRD-K78701764,C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.394539434,0.38186571,0.388202572,0.973025437,1.066064076,1.019544757,1.004982229,0.985320332,0.995151281,0.943933247,0.973237378,0.958585313,,
+BRD-A22303829,CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O[C@@H](C)OC(=O)C)COC(=O)N)c1ccco1,0.392792266,0.383930306,0.388361286,0.985384056,1.027004338,1.006194197,1.031143715,1.011735809,1.021439762,1.024794359,0.975682588,1.000238474,,
+ETHYL DICHLOROORSELLINATE,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,0.38394,0.39421,0.389075,1.148807069,1.218141175,1.183474122,0.987110054,1.002663711,0.994886882,0.882874689,0.997027412,0.93995105,1.014255,1.03795
+BRD-K38453291,Fc1ccc(cc1)/C=C/CN(CCCNS(=O)(=O)c1cccc2cnccc12)C/C=C/c1ccc(cc1)F,0.474963347,0.303266534,0.389114941,0.975491834,0.974347185,0.974919509,0.994099989,0.995659273,0.994879631,1.018387231,0.993797287,1.006092259,,
+BRD-K10871573,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc(cc1)-c1ccccc1,0.393392405,0.386326989,0.389859697,1.015026216,1.020880041,1.017953128,1.008443125,1.008464329,1.008453727,0.947412404,0.936044009,0.941728207,,
+BRD-K86761848,CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(cc3)Br)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O,0.376335929,0.404150243,0.390243086,0.0869569,0.073819516,0.080388208,0.118182977,0.108787635,0.113485306,0.073751506,0.068592184,0.071171845,,
+BRD-K00004714,C[C@H](C(=O)O)c1ccc(c2ccccc12)C1CCCCC1,0.39716424,0.384339037,0.390751638,1.044036389,1.049920746,1.046978567,1.015349693,1.036848095,1.026098894,1.002638165,0.872691578,0.937664872,,
+BRD-K38044910,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.370245098,0.414909563,0.39257733,0.078142905,0.069710489,0.073926697,0.046759337,0.047616609,0.047187973,0.071668485,0.07612039,0.073894438,,
+BRD-K60763357,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.425252686,0.360030581,0.392641633,0.081478558,0.078785373,0.080131966,0.042995815,0.041796873,0.042396344,0.067502009,0.064322239,0.065912124,,
+BRD-K18834913,Brc1ccc(cc1)Cn1cncc1Cn1cc(c(c1)-c1cccc2ccccc12)C(=O)N1CCOCC1,0.367427272,0.420813211,0.394120242,0.075246332,0.079975449,0.07761089,0.045609241,0.047811171,0.046710206,0.119988731,0.073147472,0.096568102,,
+BRD-K02506391,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.384503993,0.403772639,0.394138316,0.980053324,0.988820379,0.984436851,1.000732043,0.996675783,0.998703913,0.972548052,1.010929099,0.991738576,,
+SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,0.48313,0.31277,0.39795,0.098343359,0.104244297,0.101293828,0.047702597,0.047933952,0.047818274,0.315462413,0.362365164,0.338913788,,0.364025
+AVOCATIN A,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.53784,0.25819,0.398015,1.018294729,1.009821503,1.014058116,1.034754486,1.024394162,1.029574324,1.01735386,1.057065055,1.037209457,1.0314,
+BRD-K51071994,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1,0.477284107,0.319191125,0.398237616,0.769856205,0.734407456,0.75213183,0.942880324,0.873283287,0.908081806,1.001044691,1.026800295,1.013922493,,
+BRD-K00003238,COCCNCc1ccc(nc1)-c1cc2nccc(c2s1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F,0.471073938,0.326218201,0.398646069,0.108091343,0.098590317,0.10334083,0.088083081,0.085810222,0.086946652,0.703899302,0.839839885,0.771869594,,
+BRD-K19310540,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)NC1CCCCC1,0.413178848,0.385760382,0.399469615,0.98606017,0.974031578,0.980045874,0.985056849,0.951184523,0.968120686,1.004051218,0.919573437,0.961812328,,
+BRD-K89877751,CCc1nc2ccc(cn2c1N(C)Cc1cc2ccccc2s1)C(=O)NC1CCN(CC1)Cc1ccccc1,0.41797455,0.384082995,0.401028772,0.867912855,0.904812645,0.88636275,0.41161464,0.510736676,0.461175658,0.686818798,0.800828609,0.743823704,,
+BRD-A34120750,COC(=O)C[C@@H]1C[C@@H](C)[C@H]2[C@@H]([C@@H]1O)C(=O)c1c(c3c(c(c1C2=O)O)[C@]1(O)[C@@H](C)O[C@@H]3C[C@H]1O)O,0.521223405,0.281388629,0.401306017,0.907453284,0.711616928,0.809535106,1.004265054,1.01334416,1.008804607,0.889750765,0.885686676,0.887718721,,
+NILVADIPINE,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.45955,0.34308,0.401315,0.334436295,0.352255503,0.343345899,0.778325136,1.048743888,0.913534512,0.440933702,0.427282629,0.434108166,1.041115,1.2123
+BRD-A74457435,C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3,0.395029997,0.407637815,0.401333906,1.050260406,1.047156067,1.048708236,1.016795469,1.015704751,1.01625011,1.010888206,1.030507216,1.020697711,,
+BRD-K12297523,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,0.380136042,0.424088726,0.402112384,0.779676505,0.764841403,0.772258954,0.823692606,0.891511736,0.857602171,0.912252349,0.869663627,0.890957988,,
+BRD-K03812127,Oc1cccc(c1)-c1nc2ccc3ccccc3c2c2c1CCC2,0.529761514,0.27550195,0.402631732,0.929056721,0.937460326,0.933258524,0.978686571,0.971959203,0.975322887,0.998855675,0.956378687,0.977617181,,
+BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.42501,0.38026,0.402635,0.376736495,0.352670229,0.364703362,1.04174649,1.010885739,1.026316115,0.480609484,0.794883638,0.637746561,,
+BRD-K08102723,OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)Oc2ccccc2)C=C[C@@H]1NC(=O)c1ccc2c(c1)OCO2,0.09999779,0.70557055,0.40278417,0.972868574,0.970280624,0.971574599,0.97696071,0.977712964,0.977336837,1.048855619,1.007927499,1.028391559,,
+BRD-K63501681,Cc1cc(cc(c1N)C)C1(CCCCC1)c1cc(c(c(c1)C)N)C,0.429049403,0.377667744,0.403358574,0.887746736,0.879917395,0.883832066,0.973005811,0.974120316,0.973563064,0.976649845,1.006858884,0.991754365,,
+BRD-K82051706,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.470686673,0.337614679,0.404150676,0.067375026,0.067050911,0.067212969,0.039530211,0.039376927,0.039453569,0.070379751,0.066124209,0.06825198,,
+BRD-K60516122,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1ccncc1,0.382579061,0.429083524,0.405831293,0.839704006,0.766827462,0.803265734,1.016584774,1.029704918,1.023144846,0.897705847,0.964875118,0.931290483,,
+BRD-K77991458,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1,0.155053416,0.657048415,0.406050916,0.94609609,0.869662764,0.907879427,0.996655375,1.000852054,0.998753714,0.824007727,0.836623184,0.830315456,,
+BRD-K85554912,CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O1)[C@@]43O)C)O2,0.563429931,0.250149901,0.406789916,0.763677272,0.8536299,0.808653586,0.214491935,0.188536611,0.201514273,0.104962392,0.104862662,0.104912527,,
+BRD-K64577478,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,0.35253688,0.461940506,0.407238693,1.038452131,1.017776062,1.028114097,0.980859218,0.973207226,0.977033222,0.990247504,1.008064133,0.999155819,,
+ROBENIDINE HYDROCHLORIDE,Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.42846,0.38831,0.408385,0.905261258,1.001573821,0.95341754,0.181910656,0.181795606,0.181853131,0.634886801,0.587862326,0.611374563,,
+BRD-K00004597,C[C@H](CCOc1cccc(c1)CC(=O)O)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F,0.504404557,0.314969206,0.409686882,1.028018097,0.939294558,0.983656327,1.035370559,1.03424124,1.0348059,1.135871293,1.07792159,1.106896442,,
+BRD-K79435196,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1,0.418451321,0.401488774,0.409970048,0.919589768,0.905519394,0.912554581,1.049986013,1.046128528,1.048057271,1.007936377,0.835812928,0.921874653,,
+BRD-K45318371,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)C1CCCCC1,0.393718779,0.427815408,0.410767094,0.98438741,1.05134666,1.017867035,0.910592627,0.96193904,0.936265834,0.940424395,0.966388494,0.953406445,,
+4-NONYLPHENOL,CCCCCCCCCc1ccc(O)cc1,0.33898,0.4858,0.41239,0.203737217,0.227769302,0.21575326,0.043166097,0.042555623,0.04286086,0.069248776,0.068246704,0.06874774,1.01605,
+BRD-K84693684,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1,0.356046455,0.47200786,0.414027157,1.010128752,0.98540872,0.997768736,1.007518211,1.005359614,1.006438913,0.973244093,1.006301196,0.989772645,,
+BRD-K66287599,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.446221245,0.381842576,0.414031911,0.951252702,0.902232981,0.926742841,0.924465801,0.977834635,0.951150218,1.008120593,0.960849339,0.984484966,,
+BRD-K71212437,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,0.702288129,0.13180034,0.417044234,0.528207946,0.648534575,0.588371261,1.002476367,0.994596375,0.998536371,0.943261713,0.917928122,0.930594918,,
+BRD-K75295174,COc1cccc(c1C1=NCc2cnc(nc2-c2ccc(cc21)Cl)Nc1ccc(c(c1)OC)C(=O)O)F,0.360771811,0.473907673,0.417339742,0.881657392,0.885513216,0.883585304,0.809471229,0.7821836,0.795827414,0.79958484,0.855531148,0.827557994,,
+BRD-A67976398,Cc1ccc2c(c1)C(=C(C(=O)N2)C1=NN([C@@H](C1)c1ccc(cc1)Br)C(=O)CCC(=O)O)c1ccccc1,0.397204275,0.441370444,0.419287359,0.978927956,0.991222825,0.98507539,0.994393619,0.99041555,0.992404584,1.04318406,1.046023617,1.044603839,,
+BRD-A52670399,CC[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)[C@H]1C[C@H](C)[C@H](O1)[C@]1(CC)CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O1,0.28320668,0.556849562,0.420028121,0.959649439,0.998405235,0.979027337,0.820472298,0.681937584,0.751204941,0.410244604,0.288833232,0.349538918,,
+BRD-K49635724,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1,0.512311912,0.332654404,0.422483158,0.97983286,0.976437754,0.978135307,0.977473092,0.983994616,0.980733854,1.041951535,1.015532892,1.028742214,,
+BRD-K09951645,CC(C)(C)c1nc(c(s1)-c1ccnc(n1)N)-c1cccc(c1F)NS(=O)(=O)c1c(cccc1F)F,0.402523606,0.442620289,0.422571947,1.046247291,0.988605902,1.017426597,1.045484329,1.056034372,1.050759351,1.059777299,1.049966499,1.054871899,,
+BRD-A20697603,CC[C@@H](C)[C@H]1N[C@H]2C=Cc3c(cc(nc3[C@@H]2O)C(=O)O[C@@H](C)[C@H]2NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)/C(=C/C)NC(=O)[C@@H](NC(=O)c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)[C@@H](C)NC1=O)[C@@H](C)O)C(C)(O)[C@@H](C)O)[C@@H](C)O,0.476700689,0.36987472,0.423287705,1.049542707,0.930261515,0.989902111,0.999695259,1.011336064,1.005515662,1.067873792,1.079312251,1.073593022,,
+BRD-K49305485,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1c(noc1C)C,0.417237185,0.430185264,0.423711225,0.910255382,0.97450445,0.942379916,0.949270175,0.987574072,0.968422123,1.073972542,1.051158314,1.062565428,,
+BRD-K76729250,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)N1CCOCC1,0.248910169,0.60040063,0.424655399,0.979306719,1.029936505,1.004621612,1.020966061,1.000246065,1.010606063,1.12480513,0.991778342,1.058291736,,
+BRD-K09232248,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1c(noc1C)C,0.363209609,0.486407628,0.424808618,0.914875605,0.838381055,0.87662833,0.997378334,0.998643887,0.998011111,1.066143949,1.006248376,1.036196163,,
+BRD-A84101548,OC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)C[C@@H](O1)c1ccc(cc1)[N+](=O)[O-],0.552467867,0.299427143,0.425947505,1.004960315,0.957191377,0.981075846,0.981298875,1.021506774,1.001402825,0.982404553,0.963158064,0.972781309,,
+BRD-K68741100,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)Nc1ccccc1,0.471264557,0.383812905,0.427538731,1.012608011,1.010810222,1.011709117,0.976680426,0.974603639,0.975642032,1.016275302,0.98628402,1.001279661,,
+BRD-K09541934,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NC1Cc2ccccc2C1,0.346214531,0.509307329,0.42776093,0.991884074,0.890198833,0.941041454,0.9826356,0.975770065,0.979202833,0.989817899,0.984506441,0.98716217,,
+CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,0.40006,0.45823,0.429145,0.950159405,0.97175134,0.960955373,1.019077224,1.014214557,1.01664589,0.896938217,0.888302803,0.89262051,,
+BRD-K03933092,CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)Oc2ccccc2)Oc2c(cccc2C1=O)N(C)C(=O)c1ccncc1,0.403542321,0.457392225,0.430467273,0.997220267,0.931309367,0.964264817,0.983100523,0.983439169,0.983269846,1.033508619,1.034838717,1.034173668,,
+BRD-M42056162,[Fe+3].CC/1=C(CCC(=O)O)/C/2=C/c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\N=C(/C=C/4\N=C(\C=C1/N2)C(=C4C)C=C)C(=C3C)C=C,0.454192531,0.408898446,0.431545488,0.848512334,0.847092565,0.847802449,0.899192024,0.969260353,0.934226189,0.993209412,1.004421404,0.998815408,,
+ABAMECTIN (avermectin B1a shown),CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.43729,0.42732,0.432305,0.588802598,0.594929168,0.591865883,0.941222288,0.896244047,0.918733167,1.091112194,1.035176282,1.063144238,,
+DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0.4347,0.43055,0.432625,0.976392766,0.881945251,0.929169008,0.966764912,0.96544985,0.966107381,1.237781065,0.813277361,1.025529213,1.057,
+TIRATRICOL,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0.47559,0.39073,0.43316,1.168480224,1.038758182,1.103619203,1.068369022,1.067666803,1.068017912,1.221881174,1.166566275,1.194223725,1.0941,1.047655
+BRD-K08472586,CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F,0.201556594,0.667970601,0.434763598,1.01190529,1.024312746,1.018109018,1.081045335,1.086765571,1.083905453,0.882709685,0.90356971,0.893139698,,
+CETALKONIUM CHLORIDE,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.46015,0.41025,0.4352,0.216797733,0.207868594,0.212333164,0.046768188,0.046476407,0.046622297,0.307085465,0.200640921,0.253863193,,
+BRD-K08346253,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)C1CCCCC1,0.485774146,0.388768418,0.437271282,0.920499651,0.931983265,0.926241458,1.000913059,0.996267271,0.998590165,0.887887545,0.897610969,0.892749257,,
+BRD-K79597417,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.481419171,0.394173836,0.437796504,0.822352949,0.877824127,0.850088538,0.972171843,0.910659755,0.941415799,0.95547761,0.998725466,0.977101538,,
+AVERMECTIN A1a,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(OC)C(C)=CC(C(=O)O1)C34O)O2,0.4428,0.43328,0.43804,0.423477285,0.497044075,0.46026068,0.423823732,0.459488842,0.441656287,0.374804359,0.896183907,0.635494133,,
+BRD-K68571833,CCCNC(=O)[C@]1(CC(=O)N(CC23CC4CC(CC(C4)C3)C2)[C@@H]1c1ccc(cc1I)CO)c1ccc(cc1)[N+](=O)[O-],0.459267292,0.418002297,0.438634794,1.038890622,1.014042784,1.026466703,0.996379001,0.987185354,0.991782178,0.945817968,0.817401888,0.881609928,,
+BRD-K03012249,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1c(noc1C)C,0.412840556,0.465271774,0.439056165,0.993620222,1.018609813,1.006115018,1.012911182,1.001867379,1.00738928,1.139156754,1.097049744,1.118103249,,
+BRD-K17245257,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1,0.101815932,0.77993377,0.440874851,1.000248199,1.01365417,1.006951184,0.986531442,0.979335662,0.982933552,1.090590421,1.038464131,1.064527276,,
+BRD-K43258393,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.423021073,0.460027414,0.441524243,0.074044234,0.082376173,0.078210203,0.100093251,0.081504785,0.090799018,0.188313328,0.114196754,0.151255041,,
+BRD-K01825016,CC(=CCC[C@@]1(C)Oc2c(c3c(c(c2C=C1)O)C(=O)[C@H]1C[C@@H]2C[C@H]4C(C)(C)O[C@](C/C=C(/C)C(=O)O)([C@@H]2O)[C@@]14O3)CC=C(C)C)C,0.432301643,0.454577013,0.443439328,1.049594559,1.021805192,1.035699875,1.015544347,1.010175407,1.012859877,0.956036956,0.958659281,0.957348119,,
+ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.36675,0.52097,0.44386,0.557377465,0.798019485,0.677698475,1.040938392,0.93468243,0.987810411,1.109266824,0.586692414,0.847979619,,
+BRD-K56735750,COC(=O)N/N=C/c1c[n+](c2ccccc2[n+]1[O-])[O-],0.331526291,0.556254817,0.443890554,1.032813403,1.131238888,1.082026145,0.995392231,0.976505289,0.98594876,0.985712218,0.974889324,0.980300771,,
+BRD-K04805366,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.433112794,0.455780884,0.444446839,0.87522211,1.002527329,0.93887472,1.029992763,1.023162519,1.026577641,1.008910198,0.954328378,0.981619288,,
+BRD-K00031343,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.468147337,0.423008217,0.445577777,1.017677693,0.940244878,0.978961286,0.977906841,0.304718212,0.641312527,0.855912153,0.907212142,0.881562148,,
+BRD-K37179016,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.376589321,0.522631951,0.449610636,0.923786162,0.941243801,0.932514981,0.868084161,0.953917524,0.911000842,0.915780079,0.938305361,0.92704272,,
+BRD-K65377893,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O,0.520307875,0.379302218,0.449805047,0.994247958,0.976562546,0.985405252,1.01005825,1.018270081,1.014164166,1.142433436,1.115165996,1.128799716,,
+BRD-K99222801,CC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)Oc2ccccc2)Oc2c(cccc2C1=O)NC(=O)C1CCN(C)CC1,0.42433104,0.479523399,0.45192722,0.072483361,0.0860653,0.07927433,0.933575411,0.894095339,0.913835375,0.73328783,0.574009834,0.653648832,,
+BRD-K70204978,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)Nc1ccccc1,0.497653242,0.406873168,0.452263205,0.993218052,0.843738051,0.918478052,0.932294739,0.954260441,0.94327759,0.886146765,0.971720665,0.928933715,,
+IVERMECTIN,CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.40958,0.49598,0.45278,0.831171811,0.927772399,0.879472105,1.001616987,1.002512151,1.002064569,1.576747136,1.214178846,1.395462991,,
+BRD-K15646852,CN(C(=O)C)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c2ccccc2)c2ccc(c(c2)Cl)Cl)CC1)c1ccccc1,0.445533298,0.460597198,0.453065248,0.094788484,0.13821994,0.116504212,0.446699891,0.405844145,0.426272018,0.321467644,0.413352041,0.367409843,,
+BRD-K70021217,COc1ccc(cc1)COCC12Oc3ccccc3[C@H]([C@H]1CO[Si](C)(C)C(C)(C)C)N1C(=O)C(=C3C=CC=CC3=C1N2C)c1ccccc1,0.320003884,0.5864931,0.453248492,0.364840718,0.490522131,0.427681425,0.545450763,0.488730929,0.517090846,1.107483829,1.045122908,1.076303369,,
+BRD-A58564983,CO[C@H]1C[C@H](O[C@@H](C)[C@@H]1O)O[C@H]/1[C@@H](C)/C=C/C=C/2\CO[C@@H]3/C(=N\O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@H](O1)C1CCCCC1)C4)[C@@]32O)C,0.638160296,0.270551194,0.454355745,1.024915879,0.991083194,1.007999536,0.988384897,0.989986992,0.989185944,0.929226271,0.944469389,0.93684783,,
+BRD-K66101666,CCOC(=O)c1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)[N+](=O)[O-])C1=O,0.541553127,0.367989078,0.454771103,0.993986684,0.974154814,0.984070749,0.947431222,1.012262987,0.979847105,1.023213144,1.022738937,1.022976041,,
+BRD-K55160477,S=C1Nc2ccccc2S1,0.426062186,0.483749587,0.454905887,1.041309566,1.040353682,1.040831624,1.026178416,1.013270962,1.019724689,1.018272007,0.920263169,0.969267588,,
+BRD-K10836013,N[C@@H]1CN(CC21CC2)c1c(cc2c(c1Cl)N(C=C(C(=O)O)C2=O)[C@@H]1C[C@@H]1F)F,0.429646176,0.480424097,0.455035136,1.015067403,1.017531292,1.016299347,0.946556122,1.00204913,0.974302626,1.010459477,1.072021402,1.04124044,,
+BRD-K09340030,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.443577416,0.467613224,0.45559532,0.956579731,0.984252277,0.970416004,1.005469871,0.918275965,0.961872918,0.990207974,0.942222615,0.966215295,,
+BRD-K01520595,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)N1CCc2ccccc2C1,0.412078002,0.499815086,0.455946544,0.955185957,0.922651521,0.938918739,0.97166091,0.986348912,0.979004911,0.920960285,0.88610928,0.903534783,,
+BRD-K64925568,CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(=O)O)C1=O)c1cccc(c1)Cl)c1ccc(cc1)Cl,0.42149436,0.490535121,0.45601474,0.951909556,0.918570386,0.935239971,1.016142193,0.990072293,1.003107243,0.4939196,0.549821599,0.5218706,,
+BRD-A49035384,CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(c4C(=O)C3=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O,0.325775353,0.589225313,0.457500333,0.950362013,0.954767898,0.952564955,0.912420193,0.918883325,0.915651759,1.030520424,1.053956951,1.042238688,,
+BRD-K29925212,CC(=C)/C=C\1/C=CC(=O)C(=C1)C,0.480679143,0.437898046,0.459288595,0.881089915,0.936286104,0.908688009,1.00252565,0.977646896,0.990086273,1.00735513,1.009037851,1.008196491,,
+BRD-K70829783,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.182429745,0.73654597,0.459487858,0.081915869,0.081282989,0.081599429,0.042922059,0.042276828,0.042599443,0.07107894,0.069807612,0.070443276,,
+LAWSONE METHYL ETHER,COC1=CC(=O)c2ccccc2C1=O,0.72386,0.19558,0.45972,0.977269851,0.88960116,0.933435506,1.036265623,1.032896168,1.034580895,0.973088534,0.659143189,0.816115862,,0.421335
+BRD-A69214921,CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1,0.38272763,0.537516104,0.460121867,1.017585573,1.059658321,1.038621947,1.005826702,0.996139703,1.000983202,1.012943177,0.945433934,0.979188556,,0.967809593
+BRD-K30678986,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NC1Cc2ccccc2C1,0.412665166,0.508638008,0.460651587,0.760363651,0.804918255,0.782640953,0.949370945,0.959218485,0.954294715,0.460649012,1.081161579,0.770905296,,
+BRD-K28791305,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.443562309,0.478808775,0.461185542,0.955118643,0.964340263,0.959729453,0.863763576,0.884488107,0.874125841,0.945684693,0.896354655,0.921019674,,
+BRD-K93799602,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F,0.738627736,0.184245151,0.461436443,1.048019008,1.049797403,1.048908205,0.985283209,0.994505491,0.98989435,0.948981589,1.020465391,0.98472349,,
+MERBROMIN,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.27738,0.64675,0.462065,0.958347185,0.965455049,0.961901117,1.032140545,1.036294207,1.034217376,1.071803622,1.147097215,1.109450418,,0.499885
+BRD-K48230737,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)NCc1ccc(cc1)Cl,0.709339566,0.215608238,0.462473902,1.035799062,0.874353018,0.95507604,0.19183036,0.194979635,0.193404998,1.067302644,1.097023621,1.082163133,,
+BRD-K20586700,CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.22706569,0.698970265,0.463017977,0.949304786,0.918121766,0.933713276,0.973597829,0.97141889,0.97250836,1.051238249,0.950352023,1.000795136,,
+BRD-K86547467,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.757125716,0.169913226,0.463519471,1.206751302,1.137561592,1.172156447,1.039835021,1.046353223,1.043094122,0.936423672,0.94249371,0.939458691,,
+BRD-K70760638,c1ccc2cc3nc4c(ccc5ccccc54)nc3cc2c1,0.597119414,0.332790473,0.464954943,0.921379693,0.902077847,0.91172877,1.021454708,1.009173988,1.015314348,0.959211795,0.912506029,0.935858912,,
+BRD-K64066545,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)F,0.525724076,0.405671393,0.465697734,1.030505326,1.039459318,1.034982322,0.95699497,0.9929748,0.974984885,0.971636602,0.950980255,0.961308429,,
+BRD-K06760174,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,0.447553531,0.486505956,0.467029744,1.022507616,1.02002892,1.021268268,1.001499361,0.988670633,0.995084997,0.92249327,0.918861918,0.920677594,,
+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,0.462423706,0.474646098,0.468534902,1.117985013,0.949798727,1.03389187,0.981468282,0.994755106,0.988111694,1.097661004,1.03007315,1.063867077,,
+BRD-A30000356,CCCCCCCCCC[C@@H](O)[C@H]1C=C[C@H]2[C@@H](N1Nc1ccc(cc1)[N+](=O)[O-])C(=O)N(C2=O)c1ccccc1,0.470996043,0.466075316,0.46853568,0.998674772,1.042997641,1.020836206,0.428479896,0.259950013,0.344214954,0.962819425,1.029278707,0.996049066,,
+BRD-K00003591,CC[C@H]1/C=C(\C)[C@@H](O)C/C=C/C=C(\CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(c(c(c(c3CC)Cl)O)Cl)O)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O,0.096820489,0.841140979,0.468980734,0.960879008,0.909822679,0.935350844,0.735746555,0.760856711,0.748301633,0.3932936,0.442946886,0.418120243,,
+BRD-A69612786,C[C@H]1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1cccc(c1)OC(F)(F)F,0.626420988,0.314101676,0.470261332,1.147897843,1.171399371,1.159648607,1.029503287,1.046945485,1.038224386,0.903287243,0.998010911,0.950649077,,
+BRD-K20024170,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,0.401581268,0.539281803,0.470431535,1.001514122,1.035277821,1.018395972,0.997945455,0.990652913,0.994299184,0.919017344,1.017929878,0.968473611,,
+BRD-K18406964,ONC(=O)c1ccc(s1)-c1cn(nn1)CC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(CC#C)[C@@H]1/C=C/C1CC1,0.464750562,0.476229769,0.470490166,1.058342674,1.045628683,1.051985679,1.03757529,1.037996764,1.037786027,0.929242059,0.864571923,0.896906991,,
+BRD-K67126423,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1cccc2ccccc12,0.488625976,0.45540797,0.472016973,0.089924122,0.094484821,0.092204471,0.05563316,0.052328438,0.053980799,0.828447432,0.87361391,0.851030671,,
+BRD-K95253417,OS(=O)(=O)CCN1C(=S)S/C(=C\c2cn(nc2-c2ccc(cc2)OCc2ccccc2)-c2ccccc2)C1=O,0.543499413,0.401156555,0.472327984,1.09929751,1.096557963,1.097927736,0.998051693,0.980201599,0.989126646,0.969705064,0.942391307,0.956048186,,
+BRD-K80297540,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.662219676,0.282524259,0.472371968,0.086482431,0.085844384,0.086163407,0.042066894,0.041528458,0.041797676,1.044359401,0.983556714,1.013958058,,
+MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.47126,0.47423,0.472745,0.969046757,1.002097901,0.985572329,1.028154852,1.030675356,1.029415104,0.80534549,0.982966748,0.894156119,,0.797845
+BRD-K13387373,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(cc1)OC)c1ncccn1,0.432951087,0.513458793,0.47320494,0.111320008,0.08771457,0.099517289,0.038220995,0.035461299,0.036841147,0.453887446,0.284866539,0.369376993,,
+BRD-K40621224,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.440342035,0.507900562,0.474121299,1.029378995,1.033624444,1.031501719,1.041080216,1.031710528,1.036395372,1.029522587,1.035214718,1.032368653,,
+BRD-K69762648,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.435561854,0.513731673,0.474646763,1.016143993,1.008210141,1.012177067,0.97498674,0.947745603,0.961366171,0.928064302,0.967640925,0.947852614,,
+BRD-K72531819,O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.489490043,0.460375693,0.474932868,1.026908872,1.019486585,1.023197729,0.986568176,0.986540884,0.98655453,0.997497468,0.937779615,0.967638542,,
+BRD-K98667996,CCCN1CCCc2cc(ccc21)CCN,0.423228325,0.527324008,0.475276167,0.949404887,0.966054515,0.957729701,1.006213623,1.005726603,1.005970113,0.973146265,0.934097622,0.953621944,,
+BRD-K73999723,CCCc1nc2c(cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(=O)O)-c1nc2ccccc2n1C)C,0.47293076,0.47785871,0.475394735,1.027649279,1.033602052,1.030625666,1.039480378,1.042026453,1.040753415,0.9883067,0.9654966,0.97690165,,
+BRD-K76725781,CC(C)CN(c1cc2c(cc1OCc1ccc(cc1)C(=O)O)CCC2)S(=O)(=O)c1nc(cs1)C,0.478035216,0.473189613,0.475612415,0.997942105,0.996434586,0.997188345,1.025699659,1.008495097,1.017097378,1.048969783,1.020636247,1.034803015,,
+BRD-K27322355,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(F)(F)F,0.425588727,0.526573718,0.476081223,0.872350426,0.865129655,0.868740041,0.987153929,1.00251698,0.994835454,0.978434272,0.972152198,0.975293235,,
+BRD-K87814441,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.36506255,0.588040537,0.476551544,0.967789445,1.016320151,0.992054798,0.93873145,0.927133514,0.932932482,0.935219113,0.915382266,0.92530069,,
+BRD-K55448741,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.496996347,0.458942776,0.477969561,1.03932939,1.003547217,1.021438303,1.040877759,1.059565391,1.050221575,0.950804886,0.871327339,0.911066113,,
+BRD-K66895822,Fc1ccc(cc1)/C=C/CN(CCCCNS(=O)(=O)c1cccc2cnccc12)C/C=C/c1ccc(cc1)F,0.48233161,0.474557541,0.478444575,0.858960108,0.924833494,0.891896801,0.976815855,0.988734637,0.982775246,1.04212709,0.967746842,1.004936966,,
+BRD-K90737788,FC(F)(F)c1cccc(c1)-c1nc2cc(ccc2c(c1CN1CCC(CC1)N1CCCCC1)C(=O)NC1(CC1)c1ccccc1)Br,0.760705856,0.198241215,0.479473535,0.077123354,0.078044339,0.077583846,0.415541173,0.333111871,0.374326522,1.171258377,0.887174995,1.029216686,,
+BRD-A57798112,OC[C@@H](O)CONC(=O)c1cc(c(c(c1Nc1ccc(cc1F)I)F)F)Br,0.466966011,0.495125555,0.481045783,0.884383125,0.965066379,0.924724752,1.055376764,1.052025097,1.053700931,0.933221157,0.908282622,0.92075189,,
+BRD-K06596260,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.457361591,0.506045768,0.48170368,0.985467748,0.989188312,0.98732803,1.003683609,1.000756048,1.002219828,0.934587432,0.92810308,0.931345256,,
+BRD-K28488179,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.550133073,0.413711214,0.481922144,0.841372762,0.920445141,0.880908951,0.967481099,0.990380893,0.978930996,0.938007081,0.933582497,0.935794789,,
+BRD-K28388334,OCCCOc1ccc(cc1)C1=N[C@@](Cc2ccccc2)([C@@H](O1)c1ccccc1N=[N+]=[N-])C(=O)N1CCCCC1,0.450472316,0.514279345,0.48237583,0.977375463,0.920552404,0.948963933,1.00489766,1.002812577,1.003855118,1.055027384,1.070538042,1.062782713,,
+BRD-K71541229,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)Nc1ccc2c(c1)OCO2,0.48842883,0.47890762,0.483668225,0.960797325,0.951185628,0.955991476,1.011042767,0.997615389,1.004329078,0.984863217,0.990380451,0.987621834,,
+CEPHALOSPORIN C Zn,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.46482,0.50376,0.48429,0.988801105,0.992682736,0.99074192,1.005223292,0.998142897,1.001683095,0.917491088,0.744074481,0.830782784,0.9959,
+BRD-K36520471,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.519736058,0.45028893,0.485012494,0.880548376,0.974696308,0.927622342,0.854051034,0.934866043,0.894458538,0.923262728,0.942168959,0.932715844,,
+CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,0.55848,0.41466,0.48657,1.121590696,1.234437488,1.178014092,0.977197534,1.010333673,0.993765603,0.912625268,0.876983594,0.894804431,,
+BRD-K12837223,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,0.52062031,0.45361731,0.48711881,0.983242506,0.908065187,0.945653847,1.001071333,0.957396923,0.979234128,0.929364477,0.957297667,0.943331072,,
+BRD-K39043403,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.467031998,0.509210435,0.488121216,1.071156519,1.097491489,1.084324004,0.975761343,0.983959427,0.979860385,0.918145492,0.988491531,0.953318512,,
+BRD-K18088968,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.58912929,0.388205598,0.488667444,1.021638911,1.025974726,1.023806818,0.975447467,1.015933769,0.995690618,1.104689624,1.082557955,1.09362379,,
+BRD-K80070732,NC(=O)[C@H]1[C@H]2N([C@@H]([C@@H](OC2=O)c2ccccc2)c2ccccc2)[C@@H](c2ccc(cc2)O)[C@]11C(=O)Nc2ccc(cc21)C#CC1(O)CCCCCC1,0.484817794,0.494016332,0.489417063,1.014824835,1.005272282,1.010048558,1.016521764,1.005662316,1.01109204,0.968088088,0.970477976,0.969283032,,
+LAPACHOL METHYL ETHER,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,0.60145,0.3777,0.489575,0.792675439,0.793289549,0.792982494,0.985873364,0.988456313,0.987164838,0.207259266,0.245099346,0.226179306,,0.842955
+BRD-K13797589,CC1(C)OC(=O)C2([C@@H](CC(=O)C[C@@H]2c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)C(=O)O)c2ccccc2)C(=O)O1,0.438531415,0.541676213,0.490103814,1.018021283,1.044452177,1.03123673,1.015580425,1.016932082,1.016256254,1.000495435,1.130870554,1.065682995,,
+BRD-K28562265,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.466061151,0.515213402,0.490637276,0.959819282,0.938089998,0.94895464,1.027087854,1.057938484,1.042513169,0.891205345,0.909631425,0.900418385,,
+BRD-K90484626,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.747896738,0.234376229,0.491136483,0.08067774,0.085081438,0.082879589,0.200691818,0.2155466,0.208119209,0.924119926,1.043621246,0.983870586,,
+BRD-K43900408,CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(ccc21)Cl)CO3,0.144932518,0.839013956,0.491973237,0.976890939,1.01165507,0.994273005,0.508010926,0.582278843,0.545144884,1.124323949,0.925520161,1.024922055,,
+BRD-K80870013,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)CCC(F)(F)F,0.482077125,0.50199564,0.492036383,0.828204318,0.824514117,0.826359218,0.986295028,0.972062228,0.979178628,0.98865796,0.985023683,0.986840822,,
+BRD-A78882835,COc1ccc(cc1)C#Cc1ccc2c(c1)[C@@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccc(cc1)OCCO)C(=O)O)C(=O)N2C(=O)N[C@@H](C)c1ccccc1,0.551793676,0.43241944,0.492106558,0.833351339,0.878834861,0.8560931,0.485208199,0.580834334,0.533021266,0.809165626,0.866826743,0.837996185,,
+BRD-K83003151,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1=O,0.449318016,0.535648942,0.492483479,0.977826551,0.997437419,0.987631985,1.007891226,1.004770545,1.006330885,0.941722825,0.972993992,0.957358409,,
+BRD-K30511626,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)F,0.452072032,0.533259211,0.492665621,1.053224476,1.064551786,1.058888131,0.989923526,0.989280983,0.989602255,0.989950108,1.017242663,1.003596386,,
+BRD-K67525206,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,0.424554416,0.562195074,0.493374745,0.626841665,0.721319658,0.674080662,0.985330064,0.901634826,0.943482445,0.974451022,1.000370842,0.987410932,,
+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,0.15532455,0.83561066,0.495467605,0.90433687,0.929282872,0.916809871,1.030756581,1.027123077,1.028939829,0.978600395,0.911281968,0.944941182,,
+BRD-K53123955,[O-][N+](=O)c1cnc(s1)N1CCNC1=O,0.425238338,0.573459023,0.499348681,0.963142928,1.073908833,1.018525881,0.974393985,0.973493567,0.973943776,0.98527913,0.994641926,0.989960528,,
+BRD-K12151048,CN(C)/C=C/C(=S)c1cccs1,0.457245186,0.541798942,0.499522064,0.982652269,1.019726277,1.001189273,0.987266981,0.990410506,0.988838743,1.051656164,1.01526756,1.033461862,,
+BRD-K42779613,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)C(F)(F)F,0.524207309,0.485401456,0.504804382,0.711507843,0.829560556,0.770534199,0.189940677,0.273467447,0.231704062,0.949194341,0.883514318,0.91635433,,
+BRD-K33926508,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)C1CCCCC1,0.534027732,0.476267587,0.505147659,0.964969003,0.999495851,0.982232427,0.570648394,0.737408701,0.654028548,1.034187168,1.064200646,1.049193907,,
+BRD-K39709212,CC(C)N1CC[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc2cc(ccc2S1(=O)=O)-c1cccc(c1)C,0.460335615,0.552900337,0.506617976,0.994260636,0.982381573,0.988321105,0.992676883,0.990352325,0.991514604,1.05191178,0.885434255,0.968673018,,
+BRD-K60898929,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)NC1CCCCC1,0.533874507,0.480680062,0.507277285,0.943869569,0.861089199,0.902479384,1.01452023,1.005197004,1.009858617,0.953688296,1.019200084,0.98644419,,
+BRD-K08111240,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1Cc2cccc(c2C1)F)C(=O)NS(=O)(=O)C1CC1,0.515356527,0.50198789,0.508672209,1.131824441,1.125489488,1.128656965,1.006164664,1.004172644,1.005168654,0.954964617,1.031591435,0.993278026,,
+CARBADOX,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],0.55441,0.46538,0.509895,1.006953059,1.093236809,1.050094934,1.003127505,1.002979947,1.003053726,1.039332524,1.0228716,1.031102062,,
+BRD-K00003152,CCN(Cc1cc(ccc1-c1cc(ccc1OC)CC(=O)O)C(F)(F)F)C(=O)NCc1ccccc1,0.544292059,0.476206653,0.510249356,1.090526183,1.114938895,1.102732539,1.04388353,1.058950596,1.051417063,1.068062672,1.004231268,1.03614697,,
+CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.54712,0.47729,0.512205,0.687133227,0.781590381,0.734361804,1.04625468,1.046957691,1.046606186,0.588758202,0.799792108,0.694275155,,
+BRD-K16198940,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)Nc1ccc(cc1)C(F)(F)F,0.525190551,0.503477589,0.51433407,0.993185345,0.934244653,0.963714999,0.967112874,0.9875201,0.977316487,1.047481744,1.058495933,1.052988839,,
+BRD-K74587389,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.478441455,0.551305698,0.514873576,0.079971363,0.081132858,0.080552111,0.039635055,0.039604917,0.039619986,0.063717335,0.064864388,0.064290862,,
+BRD-K76229581,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.636357157,0.394733372,0.515545264,0.072688816,0.077548443,0.075118629,0.039914321,0.04085986,0.040387091,0.063955512,0.054557662,0.059256587,,
+BRD-K15427120,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1,0.34643977,0.685573015,0.516006393,0.885261548,0.977447587,0.931354568,0.996548838,0.995265322,0.99590708,1.00519089,1.011973998,1.008582444,,
+BRD-K19166598,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.510629718,0.522487198,0.516558458,0.070804552,0.071390232,0.071097392,0.040705878,0.043015877,0.041860877,0.062780897,0.065383445,0.064082171,,
+BRD-K88340955,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)Cl,0.572942893,0.460960708,0.516951801,0.984349744,1.009102269,0.996726007,1.000920231,1.003186974,1.002053603,0.99350711,0.957424288,0.975465699,,
+BRD-K18583060,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@H](C)CN([C@H](C)CO)C2=O,0.563220938,0.471827554,0.517524246,1.005262491,1.025635159,1.015448825,0.977355975,0.984515514,0.980935744,1.013512026,1.012887182,1.013199604,,
+BRD-K37054453,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)F,0.51147566,0.523857883,0.517666772,1.166787573,1.047778109,1.107282841,0.978856222,0.979131787,0.978994005,0.973851823,1.026424332,1.000138078,,
+BRD-K36207157,CN(C)CC/C=C\1/c2ccccc2Sc2ccc(cc21)Cl,0.571077017,0.465039702,0.51805836,0.616521344,0.791394504,0.703957924,0.932537256,0.897583608,0.915060432,1.087950048,1.08273447,1.085342259,,
+BRD-K62041716,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1c(noc1C)C,0.526312171,0.513898079,0.520105125,1.01501627,0.922238039,0.968627155,1.026904411,1.033578711,1.030241561,0.972081479,0.990127429,0.981104454,,
+BRD-K73444552,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,0.491218091,0.549025035,0.520121563,0.817145489,0.697963588,0.757554538,1.015224911,1.018631357,1.016928134,0.989651873,1.005320331,0.997486102,,
+SELAMECTIN,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,0.51094,0.52937,0.520155,0.181777008,0.147146137,0.164461573,0.049060618,0.048638513,0.048849566,0.746600801,0.681787966,0.714194383,,
+BRD-K93725829,Cc1cnc(nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(c1)Cl)Nc1ccc(cc1Cl)F,0.531415084,0.510132764,0.520773924,0.860234859,0.830167238,0.845201049,0.722236033,0.75987086,0.741053447,0.726518473,0.685029664,0.705774069,,
+BRD-K80625575,COc1ccc(cc1)-n1cc(nn1)C(=O)NO,0.493640054,0.550113938,0.521876996,0.611902366,0.51228748,0.562094923,0.557667718,0.458201374,0.507934546,0.483384052,0.398092806,0.440738429,,
+BRD-K76059154,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.527536482,0.517172893,0.522354688,0.191602854,0.270442336,0.231022595,0.046979619,0.052574338,0.049776979,0.059109034,0.114337987,0.086723511,,
+BRD-K13178532,CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(cc2)Cl)[C@](C)(N1C(=O)N1CCN(CCCS(=O)(=O)C)CC1)c1ccc(cc1)Cl)C(C)(C)C,0.352118448,0.698376513,0.52524748,0.93282554,0.88952877,0.911177155,0.577164969,0.635288929,0.606226949,0.578157449,0.59874948,0.588453465,,
+BRD-K04295477,CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.680689786,0.37104139,0.525865588,0.985495745,1.064930559,1.025213152,1.005622701,1.015414631,1.010518666,0.9314057,0.943466377,0.937436039,,
+BRD-K62894593,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,0.869176785,0.183034904,0.526105844,1.049490987,1.152534008,1.101012498,1.042215995,1.025075986,1.03364599,1.03982656,0.957115119,0.99847084,,
+BRD-K13642674,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,0.914248449,0.138452838,0.526350643,1.023270058,0.978483844,1.000876951,0.99163123,0.994720654,0.993175942,0.965292188,0.944016177,0.954654183,,
+BRD-K49305047,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.565674444,0.487029315,0.526351879,1.026208634,1.027160773,1.026684703,1.014462528,1.015415485,1.014939007,0.912127178,0.934750968,0.923439073,,
+BRD-K24143942,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc(cc1)-c1ccccc1,0.514336827,0.539007124,0.526671976,0.851053126,0.963595273,0.907324199,1.006306638,0.968074598,0.987190618,1.003122835,0.984022193,0.993572514,,
+BRD-K71597063,C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(c1)C(F)(F)F,0.451718539,0.601731416,0.526724978,0.979228004,0.893695188,0.936461596,0.950249787,1.000548165,0.975398976,1.038743325,1.058457824,1.048600575,,
+BRD-K67179408,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCC1,0.600018477,0.453943845,0.526981161,0.984631299,1.022999423,1.003815361,1.103665764,1.070733381,1.087199572,0.969326284,0.971995783,0.970661034,,
+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,0.528705582,0.525526988,0.527116285,0.152928091,0.217969286,0.185448689,0.147271627,0.209717323,0.178494475,0.918486804,0.845331438,0.881909121,,
+BRD-K93467626,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,0.572172088,0.482370561,0.527271324,0.973035283,0.961076308,0.967055795,0.827138055,0.867565425,0.84735174,0.888609822,0.82903039,0.858820106,,
+BRD-K99153593,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)Cl,0.506265623,0.549215549,0.527740586,0.972383489,1.002374863,0.987379176,0.693512491,0.752103659,0.722808075,0.953064664,0.962478138,0.957771401,,
+BRD-K78738276,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.52721268,0.529931024,0.528571852,0.949792769,0.933265182,0.941528976,1.015662533,1.010467158,1.013064846,0.985569449,1.001047375,0.993308412,,
+BRD-K33901964,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.566017288,0.494724991,0.530371139,0.999931544,1.02190529,1.010918417,0.987014053,0.984816995,0.985915524,1.008791779,1.023186051,1.015988915,,
+BRD-K94506710,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCCC1)C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F,0.367178083,0.694657899,0.530917991,1.029950054,1.044267198,1.037108626,1.025789244,1.019908602,1.022848923,0.964383522,0.961266784,0.962825153,,
+TOLFENAMIC ACID,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.53615,0.52631,0.53123,1.024856889,0.988283238,1.006570063,1.027815165,1.005010248,1.016412706,0.92327033,1.07659669,0.99993351,,0.941945
+ACRIFLAVINIUM HYDROCHLORIDE,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],0.42206,0.64211,0.532085,0.38043982,0.373102536,0.376771178,0.994897013,0.996729472,0.995813243,0.209281333,0.239446574,0.224363953,,
+BRD-K14414396,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,0.528402404,0.543285506,0.535843955,0.961962009,1.020901207,0.991431608,0.993108264,0.937520612,0.965314438,0.974816635,0.95697166,0.965894148,,
+BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.519734698,0.552192697,0.535963698,0.98647887,1.019349905,1.002914388,1.001699263,0.988420507,0.995059885,0.978611834,1.028992329,1.003802082,,
+BRD-K26813314,CC/1=C(CCC(=O)O)/C/2=C/c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\N=C(/C=C/4\N=C(\C=C1/N2)C(=C4C)C=C)C(=C3C)C=C,0.552383897,0.521531599,0.536957748,0.707873593,0.727442025,0.717657809,0.892364563,0.966835096,0.92959983,0.984433647,0.974408815,0.979421231,,
+ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,0.69966,0.37609,0.537875,0.70875362,0.712248173,0.710500897,1.042262349,1.025076921,1.033669635,1.061763355,0.858121222,0.959942289,1.007565,
+BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.42464,0.65628,0.54046,1.099208277,1.252493184,1.175850731,1.038261542,1.035620316,1.036940929,0.938955829,1.085662138,1.012308983,,
+BRD-K72691853,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.508056052,0.573273846,0.540664949,0.934996353,0.923736579,0.929366466,0.987121968,1.000302344,0.993712156,0.992245264,1.013471771,1.002858518,,
+BRD-K09767767,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,0.593770095,0.48993847,0.541854282,0.930287653,0.996200806,0.963244229,0.988594832,0.99453131,0.991563071,1.028435513,0.951004651,0.989720082,,
+BRD-K19246140,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccccc1,0.539380899,0.546545608,0.542963253,1.025926531,1.023582386,1.024754458,1.006375873,0.995793882,1.001084878,0.904516491,0.971625156,0.938070824,,
+BRD-K80715229,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,0.542169472,0.544128714,0.543149093,0.077256993,0.08284732,0.080052157,0.03892663,0.042467761,0.040697195,0.060178882,0.059237985,0.059708434,,
+BRD-K70009865,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1cccc(c1)O,0.525548031,0.56551043,0.545529231,1.092551544,1.035590969,1.064071257,1.028966552,1.036938249,1.0329524,0.973980496,0.936971435,0.955475966,,
+BRD-K22551566,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,0.602500636,0.489544558,0.546022597,1.029831863,1.052155307,1.040993585,0.973529105,0.984053393,0.978791249,1.038375184,1.087969864,1.063172524,,
+BRD-K00003555,CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC(=O)C)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]54O)C)O2)C=C[C@@H]1C,0.543326401,0.553778854,0.548552628,0.794481915,0.874811446,0.83464668,0.439594684,0.33669106,0.388142872,0.978235279,0.965780943,0.972008111,,
+BRD-K05912196,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCC1,0.715894419,0.38134792,0.54862117,1.021287525,1.027106885,1.024197205,1.066134201,1.052531104,1.059332652,0.905123956,0.937579386,0.921351671,,
+BRD-K32917961,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.498293012,0.599695812,0.548994412,0.744792028,0.800188559,0.772490293,0.751796108,0.668517738,0.710156923,0.881777688,0.875434476,0.878606082,,
+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,0.561409969,0.538679647,0.550044808,0.993597906,0.95065564,0.972126773,0.990561254,0.995579951,0.993070602,1.012419799,1.002240308,1.007330054,,
+FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.52556,0.57615,0.550855,0.220112859,0.206842664,0.213477762,0.988622635,0.990459006,0.989540821,0.259557275,0.225250899,0.242404087,,
+BRD-K75067982,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)Nc1cccc2ccccc12,0.511187004,0.591112526,0.551149765,0.107842534,0.107241027,0.107541781,0.075875084,0.077262635,0.076568859,0.761354071,0.871412488,0.81638328,,
+DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,0.55957,0.544,0.551785,1.112900715,1.144675865,1.12878829,1.023662078,1.03871249,1.031187284,1.086355891,1.127746198,1.107051045,,
+IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0.58883,0.51517,0.552,0.44592345,0.352268376,0.399095913,0.783701222,0.677494013,0.730597618,0.30245367,0.199407283,0.250930476,1.048025,1.55145
+BRD-K69606988,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C2=O,0.568196492,0.536745481,0.552470987,0.973336529,1.01041157,0.991874049,0.949646835,0.974245558,0.961946196,1.025896265,1.001259297,1.013577781,,
+BRD-K17306659,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]13CCN(CC1)Cc1cc(ccc1F)F)C(=O)Nc1ccc(cc1)F,0.542990548,0.562821559,0.552906054,0.941649388,0.998142471,0.969895929,0.973673577,0.970740395,0.972206986,0.953580228,0.910657866,0.932119047,,
+PENFLURIDOL,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.66422,0.44271,0.553465,0.103231223,0.104324822,0.103778023,0.049190427,0.047977912,0.04858417,0.274102898,0.337072673,0.305587785,,1.0887
+BRD-K67349776,Nc1nnns1,0.640437887,0.467143545,0.553790716,1.003375673,0.973807863,0.988591768,1.012080746,1.01702782,1.014554283,0.87025813,0.921501675,0.895879903,,
+BRD-K95348685,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,0.637151473,0.470805429,0.553978451,0.917545054,0.939585302,0.928565178,0.997982738,0.977969674,0.987976206,1.009634382,0.998819107,1.004226745,,
+BRD-K93109769,Oc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)NCC=C)[C@]11C(=O)Nc3ccc(cc31)C#CC1=CCCCC1)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,0.63466822,0.473334308,0.554001264,1.01584629,0.955601664,0.985723977,1.006879315,1.012621022,1.009750168,1.036129081,1.073745094,1.054937088,,
+BRD-K18332967,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,0.568232768,0.545015456,0.556624112,0.995840286,1.010743717,1.003292001,0.977475905,0.950682645,0.964079275,0.934899017,0.958886892,0.946892955,,
+BRD-K01456155,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#Cc1ccc(cc1)F,0.530853948,0.584665696,0.557759822,0.998801162,0.993663956,0.996232559,1.018811886,1.026329341,1.022570613,1.022263611,1.040942544,1.031603078,,
+BRD-K59456551,CN(Cc1cnc2nc(nc(c2n1)N)N)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0.623692931,0.49896659,0.561329761,0.807929233,0.767346441,0.787637837,0.995116284,0.989615068,0.992365676,0.99224714,0.961990294,0.977118717,,
+4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,0.50683,0.61681,0.56182,0.733829,0.832404975,0.783116988,1.010117706,1.005936591,1.008027148,0.074898405,0.073545189,0.074221797,1.0902,
+BRD-K42182795,COc1ccc(cc1)COC[C@]12Oc3ccccc3[C@@H](NC(=S)N2C)[C@H]1CO[Si](C)(C)C(C)(C)C,0.556915798,0.567242119,0.562078959,0.848780977,0.874576073,0.861678525,0.973008928,0.977182715,0.975095821,1.010773871,0.977104852,0.993939362,,
+BRD-K51394558,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.641490974,0.483054637,0.562272806,0.090715706,0.077930693,0.084323199,0.080321406,0.080167441,0.080244423,0.08707243,0.07983717,0.0834548,,
+BRD-K44444103,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,0.555228484,0.571298738,0.563263611,0.65791052,0.576264615,0.617087567,0.072649616,0.047342388,0.059996002,0.865930338,1.000345051,0.933137695,,
+BRD-A78360835,COC1=C(C[C@@H](C)O)c2c3c4c(c(cc5c4c4c(cc(c(c24)C1=O)O)OCO5)O)C(=O)C(=C3C[C@@H](C)O)OC,0.63721094,0.490672307,0.563941623,0.087243509,0.08772967,0.08748659,0.675331507,0.458893725,0.567112616,0.442170173,0.302734034,0.372452104,,
+CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12,0.5782,0.55173,0.564965,0.182056973,0.189667958,0.185862465,1.011913909,1.057439065,1.034676487,0.24271188,0.266239057,0.254475469,,
+CLONIXIN,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0.57577,0.55478,0.565275,0.936201506,0.947720099,0.941960802,0.945584975,0.955131576,0.950358276,0.920106809,1.036239167,0.978172988,1.00755,
+BRD-K44275797,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,0.548689005,0.581865976,0.56527749,0.781595407,0.668940977,0.725268192,0.980830042,0.753733835,0.867281939,0.712720828,0.736016154,0.724368491,,
+BRD-K35223358,OC(=O)c1ccc(cc1)/C/1=C/2\C=C/C/3=C(/C4=N/C(=C(/c5ccc(cc5)C(=O)O)c5ccc(n5[Mn+]N23)/C(=C\2/C=CC1=N2)c1ccc(cc1)C(=O)O)C=C4)c1ccc(cc1)C(=O)O,0.547474874,0.584496077,0.565985476,1.078911661,0.974814815,1.026863238,1.043728232,1.010722617,1.027225424,1.015717873,1.028393798,1.022055836,,
+BRD-K08179036,C=CC(=O)NS(=O)(=O)c1ccccc1,0.525259967,0.60767457,0.566467269,1.003237765,1.016707387,1.009972576,0.982633322,0.952603085,0.967618204,0.968846536,0.975354758,0.972100647,,
+BRD-K18978393,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.409231551,0.73042561,0.56982858,0.083024223,0.085879153,0.084451688,0.044371761,0.043568345,0.043970053,0.066464557,0.067270062,0.06686731,,
+BRD-K25669552,O[C@@H](CO[C@H](COc1ccc(cc1)C(=O)O)Cn1c2ccccc2c2ccccc12)COc1ccc(cc1)C(=O)O,0.552672163,0.58885382,0.570762991,1.019553081,0.98612679,1.002839935,1.015741675,1.018441591,1.017091633,0.953008421,1.020334919,0.98667167,,
+alpha-MANGOSTIN,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,0.42278,0.72105,0.571915,0.316173763,0.246861849,0.281517806,0.044501451,0.042423125,0.043462288,0.278438147,0.842081093,0.56025962,,
+KANAMYCIN A SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.O=S(=O)(O)O,0.17201,0.97355,0.57278,1.051100162,1.133774641,1.092437402,0.995467057,0.990564599,0.993015828,0.938601509,1.109724903,1.024163206,,
+BRD-K49745608,CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.353826747,0.791850466,0.572838607,1.006522809,0.931548829,0.969035819,0.969895074,0.974891714,0.972393394,1.005505024,0.997794709,1.001649867,,
+BRD-K90182634,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)Nc1ccc(cc1)C(F)(F)F,0.584304806,0.56147715,0.572890978,0.998659215,0.984315677,0.991487446,1.003448587,1.005394438,1.004421512,0.982164422,0.968824001,0.975494212,,
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+BRD-K36222683,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Cn1cnnn1,0.56625237,0.60208398,0.584168175,0.981114811,0.954002849,0.96755883,1.042982619,1.046343693,1.044663156,1.116606987,1.173313396,1.144960192,,
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+BRD-K42311990,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.572475455,0.602466341,0.587470898,0.163144975,0.153285856,0.158215416,0.498981098,0.503744212,0.501362655,0.587669346,0.953825309,0.770747328,,
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+BRD-K86182839,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,0.661689367,0.533626461,0.597657914,0.97641961,0.893361748,0.934890679,0.843919969,0.969413374,0.906666671,0.996392809,1.003730554,1.000061682,,
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+BRD-K27485903,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccccc1,0.593954492,0.603594408,0.59877445,0.96839177,0.975782741,0.972087256,1.040664005,1.017489182,1.029076593,1.033707313,1.009952951,1.021830132,,
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+BRD-K00003606,[O-][N+][Fe-2](C#N)(C#N)(C#N)(C#N)C#N,0.789827807,0.724037611,0.756932709,1.026177848,1.021007933,1.023592891,0.937663949,0.924293544,0.930978746,0.879970774,0.966997428,0.923484101,,
+BRD-K04374714,CN1N(C(=O)C(=C1c1ccccc1)C(=O)c1ccc(c(c1N)-c1ccc2nc(ccc2c1)C)C)c1ccccc1,0.783306152,0.731042822,0.757174487,0.996952594,0.996127438,0.996540016,0.953125266,0.969140414,0.96113284,0.960271474,0.961699594,0.960985534,,
+BRD-K57685673,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,0.768137647,0.746452439,0.757295043,0.085278137,0.083825977,0.084552057,0.105818381,0.104627607,0.105222994,0.144580722,0.069244183,0.106912453,,
+HEDERAGENIN,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,0.7494,0.76574,0.75757,1.006218332,1.152972128,1.07959523,1.00186,1.00249922,1.00217961,1.032309701,0.892576313,0.962443007,,
+BRD-K90910212,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cnccn1)C#CCC1CCCC1,0.807969307,0.707544736,0.757757021,0.954916267,0.97852911,0.966722689,0.97690024,0.9821738,0.97953702,1.032930874,1.052578266,1.04275457,,
+PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.75458,0.76156,0.75807,0.255633771,0.253338548,0.25448616,0.14329678,0.118649735,0.130973258,0.284145862,0.194032435,0.239089149,,
+BRD-K93816275,CCOC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)F)[C@H](CCO)N(C2)S(=O)C(C)(C)C,0.667593483,0.84857986,0.758086671,0.982555298,1.012928633,0.997741965,0.971829678,0.994671771,0.983250724,1.013310022,1.086075643,1.049692833,,
+BRD-K61730822,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2,0.80775669,0.708745684,0.758251187,1.06386682,1.049001541,1.05643418,1.030926483,1.023112516,1.027019499,1.046432619,1.033556716,1.039994668,,
+BRD-K92553617,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)NC1CCC1,0.778558576,0.738457569,0.758508072,1.0742108,1.219092642,1.146651721,1.026413251,1.033715254,1.030064253,0.969471803,0.958243158,0.963857481,,
+BRD-K31960298,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)OCO2,0.775211311,0.741872076,0.758541694,1.022460309,0.992998336,1.007729322,1.000995109,0.956461757,0.978728433,0.82766414,0.866933546,0.847298843,,
+BRD-K29425689,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCCC1)C[C@]13CCN(CC1)C(=O)c1ccc(cc1)F,0.679445626,0.838394665,0.758920145,1.026960761,0.956641844,0.991801302,0.21807377,0.170205823,0.194139796,0.937456828,0.939749166,0.938602997,,
+BRD-K31923572,CN(C)c1cc[n+](cc1)C(=O)N1CCOCC1,0.736729312,0.781144781,0.758937047,0.981001851,1.010547516,0.995774684,1.024911558,1.000073918,1.012492738,1.027848721,1.006863132,1.017355927,,
+CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.76636,0.75163,0.758995,0.779835718,0.598576708,0.689206213,0.991801177,0.990679971,0.991240574,0.376426533,0.487058307,0.43174242,,
+BRD-K44066490,COc1cccc(c1)-n1cc(nn1)C(=O)NO,0.723286163,0.794899396,0.759092779,1.000362595,0.950788744,0.975575669,0.996563258,1.004451455,1.000507357,1.027556081,1.011043158,1.01929962,,
+BRD-K95666496,COc1ccc(cc1)CNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)C#N)[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C,0.682897643,0.835475681,0.759186662,1.046670246,1.032193009,1.039431628,0.999796505,0.994807965,0.997302235,0.976746135,1.002883581,0.989814858,,
+BRD-K71203420,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)Nc1ccc(cc1)C(F)(F)F,0.78690132,0.731626247,0.759263784,1.094942819,1.019772811,1.057357815,1.020794446,1.019783026,1.020288736,0.95137261,0.957314132,0.954343371,,
+BRD-K85384548,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)OCO2,0.760995398,0.757622918,0.759309158,0.971426823,0.965964585,0.968695704,0.979980595,0.97494708,0.977463838,0.86512022,0.986424718,0.925772469,,
+BRD-K47391872,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)CCC(F)(F)F,0.820431971,0.698477491,0.759454731,0.884808495,0.872646728,0.878727612,1.010741816,1.018459159,1.014600487,0.720171566,0.762833119,0.741502343,,
+BRD-K45858177,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,0.75573634,0.763265854,0.759501097,1.006906176,0.980873269,0.993889722,1.038111245,1.022484817,1.030298031,0.94967765,0.946407403,0.948042527,,
+BRD-K62451001,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.770059523,0.749127714,0.759593619,0.862836275,0.93731606,0.900076168,1.001395249,1.00555158,1.003473415,1.038615868,0.974774522,1.006695195,,
+BRD-K00708706,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)c1nc2ccccc2s1,0.698287001,0.821407969,0.759847485,0.989432459,0.931885391,0.960658925,0.976083247,0.941043422,0.958563335,0.920936547,0.9851993,0.953067924,,
+BRD-K71267523,OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)c1ccccc1O,0.769584194,0.75012582,0.759855007,0.903999577,0.928065006,0.916032292,0.983650086,0.996544063,0.990097074,0.699151802,0.718767202,0.708959502,,
+BRD-K96424892,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],0.699825868,0.819911923,0.759868895,1.010867641,1.014103015,1.012485328,0.985636523,0.982351244,0.983993883,1.050580569,1.042319646,1.046450108,,
+BRD-K87018107,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,0.823061023,0.697208847,0.760134935,0.563509109,0.740677688,0.652093399,0.712534507,0.663950661,0.688242584,0.788406479,0.891819719,0.840113099,,
+BRD-K17758111,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.737687974,0.782598183,0.760143079,0.943819756,0.847831602,0.895825679,0.969628142,0.980507979,0.97506806,0.954541472,0.941257198,0.947899335,,
+BRD-K01824995,O=C1OC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@H]21,0.732220642,0.788157971,0.760189307,0.802044825,0.854383721,0.828214273,0.9861983,0.99951371,0.992856005,0.898370509,0.84106336,0.869716935,,
+BRD-K19363949,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,0.794546419,0.726080318,0.760313369,0.773795209,0.87110392,0.822449565,0.818533189,0.666798192,0.742665691,0.961111745,1.026881086,0.993996416,,
+BRD-K25175752,Oc1ccc(cc1)[C@@H]1N2[C@H]([C@H](C(=O)Nc3nc4ccccc4s3)[C@@]11C(=O)Nc3ccccc31)C(=O)O[C@H]([C@H]2c1ccccc1)c1ccccc1,0.745655426,0.7750537,0.760354563,1.043580388,1.073336026,1.058458207,1.00165544,1.002116403,1.001885922,1.008845603,1.040167419,1.024506511,,
+BRD-K37093921,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.804745703,0.71601041,0.760378056,1.044561221,0.891531047,0.968046134,0.590277963,0.454705365,0.522491664,0.904828911,0.946473803,0.925651357,,
+BRD-K18947893,OC[C@@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@@H]1NC(=O)CN1CCOCC1,0.727048313,0.793959738,0.760504025,1.067190056,1.06381936,1.065504708,1.028831236,0.991800815,1.010316025,0.977967023,0.920879233,0.949423128,,
+BRD-K53494354,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.815838407,0.705236445,0.760537426,0.526688791,0.572324743,0.549506767,0.821433021,0.525324404,0.673378713,0.955780964,1.021435094,0.988608029,,
+BRD-K81101512,C[C@@H]1O[C@@H]1P(=O)(O)O,0.781590896,0.739882912,0.760736904,0.972457325,1.010042697,0.991250011,1.00131696,0.999708449,1.000512704,0.995450298,1.015732235,1.005591267,,
+BRD-K65345728,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.811290708,0.710352044,0.760821376,0.965089486,0.968552979,0.966821232,0.78052183,0.938909337,0.859715583,1.0033028,0.96480509,0.984053945,,
+BRD-A59571581,O[C@@H]1[C@@H]2COC(=O)c3cc(c(c(c3-c3c(c(c(cc3C(=O)O[C@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)O,0.756388662,0.765297637,0.76084315,1.00976661,0.88264016,0.946203385,0.958565429,0.986676802,0.972621115,0.882050137,1.040811631,0.961430884,,
+OCTISALATE,CCCCC(CC)COC(=O)c1ccccc1O,0.74659,0.77534,0.760965,1.023910429,1.045993409,1.034951919,1.005214245,0.981642678,0.993428461,0.640302386,0.747799191,0.694050788,,
+BRD-K72416619,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,0.748945095,0.773081142,0.761013118,0.93235338,0.896717478,0.914535429,0.98847169,0.98929368,0.988882685,1.031956878,1.036621466,1.034289172,,
+BRD-K60735454,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NS(=O)(=O)C,0.758125697,0.763955466,0.761040581,0.972405682,0.991146162,0.981775922,0.986917468,1.034341087,1.010629278,0.961702451,0.946735304,0.954218878,,
+BRD-K28834863,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1cccc2ccccc12,0.775930769,0.746677326,0.761304047,0.977504543,0.969471991,0.973488267,1.003151498,1.020338728,1.011745113,1.079714182,0.986760143,1.033237163,,
+BRD-K55838587,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)C1CC1,0.709699122,0.813189958,0.76144454,0.979614738,0.974088189,0.976851464,1.065039504,1.077792321,1.071415913,1.037937514,1.029753897,1.033845706,,
+BRD-K70047753,Cc1ccc(c(c1)C(C)(C)C)OCc1ccc(cc1)Cl,0.752395169,0.770555443,0.761475306,1.025680179,1.0321918,1.02893599,0.975270716,0.990460002,0.982865359,0.949312349,0.964351752,0.956832051,,
+BRD-K84367798,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,0.735038715,0.788494806,0.76176676,0.963512079,1.030881443,0.997196761,1.010856713,0.993284813,1.002070763,1.012160576,0.984331574,0.998246075,,
+BRD-K86554481,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)NS(=O)(=O)c1cccs1,0.717455995,0.806132689,0.761794342,0.990921168,0.926918446,0.958919807,0.983866403,0.984776822,0.984321613,0.988771619,0.947555473,0.968163546,,
+BRD-K35674334,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)F,0.752700427,0.77169937,0.762199899,1.087778473,1.103343605,1.095561039,1.069641731,1.086071355,1.077856543,0.97613298,0.930796547,0.953464764,,
+BRD-K70478955,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc2c(c1)OCO2,0.762389408,0.76215862,0.762274014,1.016564668,1.004233322,1.010398995,1.018701519,1.017209898,1.017955709,0.968825362,1.006279061,0.987552212,,
+BRD-K74915431,ONC(=O)c1ccc(cc1)C#C,0.721652484,0.802957375,0.76230493,0.975562587,0.989312155,0.982437371,0.99665856,1.000232099,0.99844533,0.872321888,0.895389502,0.883855695,,
+BRD-K77513153,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.776034434,0.748828959,0.762431697,0.933871799,0.924379181,0.92912549,1.050993102,1.057228537,1.05411082,0.823165354,0.859364607,0.841264981,,
+BRD-K55149294,CN1C(=O)N(C)c2ncn(c2C1=O)CC(=O)N1CCN(CC1)C(=O)c1ccco1,0.781365415,0.743728538,0.762546976,1.037736806,1.045154963,1.041445885,1.008093157,1.000088957,1.004091057,0.913676136,1.02068793,0.967182033,,
+BRD-K67247450,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1,0.755301481,0.770513587,0.762907534,0.976997003,1.019632935,0.998314969,1.014647162,1.008074848,1.011361005,0.911442366,0.896625991,0.904034179,,
+HOMOSALATE,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0.81363,0.71242,0.763025,0.899934097,0.724808207,0.812371152,0.074136274,0.139869766,0.10700302,0.397709537,0.391472158,0.394590848,,
+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,0.742970229,0.783230693,0.763100461,0.711216294,0.770796254,0.741006274,0.849941882,0.853628917,0.8517854,0.884097158,0.944722563,0.914409861,,
+BRD-K41694532,NN1C(=S)NN=C1c1ccncc1,0.76502737,0.761235704,0.763131537,0.982621333,0.986304113,0.984462723,0.989775469,0.990033836,0.989904652,0.984485393,1.052390353,1.018437873,,
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+BRD-K45635721,C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.807760271,0.802339955,0.805050113,1.044616213,1.129067846,1.086842029,0.980084649,0.968790676,0.974437663,0.987927877,0.987941129,0.987934503,,
+BRD-K49073106,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)Nc1ccccc1,0.765132029,0.845054096,0.805093062,1.138499105,1.112911547,1.125705326,0.995649798,0.996888775,0.996269287,1.056399887,0.99646656,1.026433224,,
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+BRD-K18632320,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1cccs1,0.868580443,0.741726288,0.805153365,1.020577636,0.973014675,0.996796156,0.981006599,0.992239117,0.986622858,1.090558342,1.096341724,1.093450033,,
+BRD-K70618850,COc1ccc(cc1)CN(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccc(cc1)-c1nccs1,0.789577144,0.820841559,0.805209352,0.983243884,1.086687444,1.034965664,1.003187375,0.971264515,0.987225945,0.976135111,0.932532493,0.954333802,,
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+BRD-K95270759,C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c1cccc(c1)OCCO)C(=O)[C@@H]1CCCN1C2=O,0.787288346,0.86556305,0.826425698,0.952243395,0.9149438,0.933593597,1.001516136,0.996496145,0.999006141,1.032567652,1.004388315,1.018477984,,
+BRD-K34846719,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)c1ccncc1,0.861004111,0.791851219,0.826427665,1.032332727,1.002772247,1.017552487,0.990000311,0.987427619,0.988713965,1.012260294,1.068834958,1.040547626,,
+BRD-K96732282,OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1ccc(cc1)F,0.809826661,0.843282843,0.826554752,0.977363488,1.021667694,0.999515591,0.964672568,0.968176403,0.966424486,1.050746127,1.013030751,1.031888439,,
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+BRD-K42788535,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Cn1cnnn1,0.799506373,0.854072046,0.82678921,0.939621199,0.998285882,0.96895354,0.962757331,1.026895385,0.994826358,1.070982202,1.067274848,1.069128525,,
+BRD-K99204876,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NS(=O)(=O)c1cn(cn1)C,0.749304213,0.904315319,0.826809766,1.041378078,1.049935017,1.045656548,0.971438027,0.991356614,0.98139732,0.952332536,0.977413773,0.964873155,,
+BRD-K98238711,COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#CC(C)C,0.842497311,0.811128997,0.826813154,1.0646287,1.060934777,1.062781739,1.039067058,1.038253559,1.038660309,1.072655797,1.072658426,1.072657112,,
+BRD-K28030757,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)C1CCCCC1,0.816401924,0.837269689,0.826835807,0.941823464,0.998151208,0.969987336,1.003449771,1.002653061,1.003051416,0.978485258,0.992770898,0.985628078,,
+BRD-K39120442,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1)NC(=O)CC(F)(F)F,0.916387092,0.737429715,0.826908404,1.015287807,1.019084179,1.017185993,0.892844092,0.973126236,0.932985164,1.018287118,0.930243427,0.974265273,,
+BRD-K54126176,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccncc1,0.843571749,0.810281521,0.826926635,1.018587242,1.03467758,1.026632411,1.023870785,1.024076818,1.023973802,1.014216147,1.033283433,1.02374979,,
+BRD-K35498019,CN1CCO[C@@H]2CN(C[C@@H]21)Cc1cccc(n1)C,0.925140792,0.728733956,0.826937374,1.00615221,1.005995078,1.006073644,0.983547085,1.01016509,0.996856087,1.071685867,1.083070122,1.077377995,,
+BRD-K83460337,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NS(=O)(=O)c1ccc(cc1)Cl,0.795495321,0.858516313,0.827005817,1.006016968,0.980672598,0.993344783,1.003083315,1.003832838,1.003458076,0.873507502,0.917676068,0.895591785,,
+BRD-K09862427,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,0.843090797,0.810966939,0.827028868,0.942752529,1.050548768,0.996650648,0.963668544,0.950924684,0.957296614,0.89834566,0.942161166,0.920253413,,
+BRD-K35646839,CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,0.814994192,0.839320228,0.82715721,1.020925985,1.01856278,1.019744383,1.002321601,0.989109102,0.995715351,1.010279643,1.0613296,1.035804622,,1.063681131
+BRD-K77100733,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,0.808929372,0.845440495,0.827184933,1.003633245,0.972707456,0.98817035,0.971486249,1.002984486,0.987235367,0.971489286,0.994985472,0.983237379,,
+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,0.881064187,0.773336857,0.827200522,1.016862173,1.023558532,1.020210353,0.980671751,0.99427991,0.98747583,0.999511373,1.047312644,1.023412009,,
+MEVALONIC ACID LACTONE,CC1(O)CCOC(=O)C1,0.83585,0.8187,0.827275,0.997422868,1.044859597,1.021141232,0.985955179,1.007510611,0.996732895,1.113233215,1.062160584,1.087696899,,
+BRD-K01288934,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)CCN1CCOCC1,0.879666496,0.774941896,0.827304196,1.041507598,1.029250955,1.035379276,0.991376971,0.979244151,0.985310561,0.944027113,1.012521075,0.978274094,,
+FENDILINE HYDROCHLORIDE,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,0.85091,0.80371,0.82731,0.760945753,0.714480838,0.737713296,1.003034887,0.999012154,1.00102352,0.784077776,0.689663184,0.73687048,,
+BRD-K31297517,C[C@@H]1O[C@H]2OC3=C(Oc4cc(c(c(c4C3=O)O)-c3cc(ccc3O)/C=C\C(=O)OC[C@H]3O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]3O)O)c1ccc(cc1)O,0.808901161,0.845749999,0.82732558,0.983637273,0.991852984,0.987745128,0.974137009,0.982847818,0.978492414,1.036631943,0.974598227,1.005615085,,
+BRD-K37638153,CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCCN1CCCCC1,0.872060756,0.782736892,0.827398824,1.084998369,1.01898007,1.051989219,0.979394783,0.960740508,0.970067646,0.907973501,0.984806009,0.946389755,,
+BRD-K90679612,CN1[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(cc2C1=O)NS(=O)(=O)c1cccc(c1)F,0.847623422,0.807208918,0.82741617,0.987899323,0.986601718,0.987250521,0.983380548,0.985245282,0.984312915,1.015452402,1.013319689,1.014386046,,
+BRD-K17138170,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)C[C@]13CCN(CC1)Cc1ccc(cc1)-c1ccccn1,0.909991647,0.744857822,0.827424735,0.88915185,0.972583098,0.930867474,0.958814191,0.958465758,0.958639975,0.972240619,0.964412048,0.968326334,,
+BRD-K67610169,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(cc1)Cl)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.838554931,0.816560235,0.827557583,0.787165232,0.736855298,0.762010265,0.982637667,0.982278695,0.982458181,1.112869038,1.125126374,1.118997706,,
+BRD-K49509287,CS(=O)(=O)c1ccc(c(c1)C(=O)O)O,0.803701074,0.851489937,0.827595506,1.117696699,1.092127337,1.104912018,0.98519489,0.975758858,0.980476874,0.933244995,1.025876475,0.979560735,,
+BRD-A85409058,COC[C@H]1C[C@@H](O[C@@H](O1)c1ccc(cc1)[C@H]1O[C@@H](COC)C[C@@H](O1)c1ccc(cc1)NC(=O)CCCCCCC(=O)NO)c1ccc(cc1)NC(=O)CCCCCCC(=O)NO,0.792274471,0.862926688,0.827600579,1.001028126,1.017382522,1.009205324,0.915408074,0.929774399,0.922591237,1.027112634,1.003633364,1.015372999,,
+BRD-K77436845,CC(=O)c1cc(c(cc1O)C)Cl,0.792686396,0.862595647,0.827641022,0.983997082,1.036200669,1.010098875,1.006233418,0.999457142,1.00284528,0.92023559,0.945089437,0.932662514,,
+BRD-K55673434,CC(C)N(C)Cc1nnc2n1CCN(CCO)C2,0.818742933,0.836574483,0.827658708,1.049335446,1.013471552,1.031403499,0.939980846,0.942826373,0.941403609,0.948973405,0.981802927,0.965388166,,
+BRD-K48867285,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)F,0.846685342,0.808717607,0.827701475,1.017318907,0.973262363,0.995290635,0.983375774,0.957111438,0.970243606,0.990614577,1.012413904,1.001514241,,
+BRD-K57002343,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.836031046,0.819473072,0.827752059,1.02663376,1.007964289,1.017299025,1.016275832,1.053316749,1.03479629,0.90846778,0.918747949,0.913607865,,
+BRD-K42350759,NC1CCC(CC1)N1CCC2(CC1)CN(Cc1cc(cc(c1)F)F)C(=O)C2,0.851271076,0.804338066,0.827804571,1.022551188,0.968245495,0.995398341,1.01103069,1.001043192,1.006036941,1.069786341,1.080453234,1.075119788,,
+BRD-K39245598,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cc1cn(c2ccccc12)C,0.797590923,0.8580293,0.827810111,0.987552957,0.915936678,0.951744818,0.984178835,0.993526821,0.988852828,0.752852125,0.760604164,0.756728145,,
+BRD-K83478474,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)NC1CCCCC1,0.869114362,0.786616209,0.827865286,1.021183918,0.979835776,1.000509847,1.026797801,1.011768019,1.01928291,0.993343662,0.938459611,0.965901637,,
+BRD-K94908290,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.838918013,0.816940187,0.8279291,1.02042762,1.0225215,1.02147456,1.013840716,1.008221595,1.011031155,0.981555903,0.963855587,0.972705745,,
+BRD-K86026488,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccc(cc1)F,0.839595736,0.816288795,0.827942266,1.038399807,1.054150058,1.046274932,1.036061355,0.998841542,1.017451449,0.990062593,0.943230196,0.966646395,,
+BRD-K32289761,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1cc(on1)-c1ccccc1,0.867397755,0.788509402,0.827953578,1.016084155,1.014758994,1.015421575,1.00877403,1.005990557,1.007382294,0.976909604,0.975688659,0.976299132,,
+BRD-K34687334,CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(cc3C(=O)N2C)NC(=O)c2cccc(c2)F)O1,0.803941377,0.852023677,0.827982527,1.067932003,1.004310286,1.036121144,1.022877228,0.97390047,0.998388849,0.959577295,0.980880678,0.970228987,,
+BRD-K31804291,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,0.811956977,0.8440389,0.827997938,0.947740532,0.962880696,0.955310614,1.011650713,0.981496654,0.996573684,1.035037807,0.968833878,1.001935843,,
+BRD-K71976116,COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]2c2ccccc2OCCO)C(=O)Nc2nc3ccccc3s2)c2cc(ccc21)C#CCCO,0.813248791,0.842759772,0.828004282,1.053399563,0.983825518,1.01861254,1.026771256,1.022191742,1.024481499,0.973200475,0.988205097,0.980702786,,
+BRD-K34629721,CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2S(=O)(=O)C)c1ccccc1,0.833521646,0.822508295,0.82801497,1.03063817,0.97918521,1.00491169,1.020457208,1.012220268,1.016338738,1.02257604,1.019263464,1.020919752,,
+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,0.832574092,0.823462511,0.828018302,0.911642944,0.954951515,0.933297229,1.038928536,1.034329908,1.036629222,0.808150884,0.947235344,0.877693114,,
+BRD-K08017532,COC(=O)[C@H](Cc1ccccc1)N1CC2=C[C@@H](C3CC3)N3N([C@H]2[C@@H]1[C@@H](O)CCn1cc(nn1)CCC(=O)NO)C(=O)N(C)C3=O,0.854646058,0.801422878,0.828034468,0.963688799,1.020169264,0.991929031,0.972592797,0.975197099,0.973894948,0.993439064,0.981845687,0.987642376,,
+BRD-K64524804,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,0.846272348,0.809813094,0.828042721,0.083882843,0.074704031,0.079293437,0.182661132,0.193193068,0.1879271,0.07047112,0.066668145,0.068569633,,
+BRD-K49292069,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Cn1cnnn1,0.765217391,0.89107973,0.828148561,1.003587473,0.994347824,0.998967649,0.992488168,0.999260628,0.995874398,0.967712823,1.021048726,0.994380775,,
+BRD-K00742228,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.867603412,0.788707966,0.828155689,0.976166087,1.122934837,1.049550462,0.985038423,0.983252657,0.98414554,1.118587095,1.04930058,1.083943838,,
+BRD-K29536839,Cc1nnsc1-c1onc(c1C(=O)N)C,0.887533759,0.768831169,0.828182464,0.951280977,0.899428764,0.92535487,1.022157551,1.032381063,1.027269307,0.873530851,0.912144385,0.892837618,,
+BRD-K71707813,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc(cc1)F)Br,0.766293837,0.890341004,0.828317421,1.050871695,1.039371905,1.0451218,0.987902991,0.996661605,0.992282298,1.040041345,1.063192614,1.05161698,,
+BRD-K76449123,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NS(=O)(=O)C,0.932115448,0.724581956,0.828348702,1.073632277,0.972679966,1.023156121,1.000049255,1.032177382,1.016113319,0.967698385,0.926032623,0.946865504,,
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