diff --git "a/example-data/liu23-abau-1000.csv" "b/example-data/liu23-abau-1000.csv"
--- "a/example-data/liu23-abau-1000.csv"
+++ "b/example-data/liu23-abau-1000.csv"
@@ -1,1001 +1,1001 @@
-Name,SMILES,Mean,id,pubchem_id
-ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1.Cl,0.800645,10009486,168312917.0
-BUCETIN,CCOc1ccc(NC(=O)CC(C)O)cc1,0.88794,10012137,14130.0
-BRD-K72842159,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.896479653,10018936,54619557.0
-RETRORSINE,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,0.878615,10026323,10191.0
-BRD-K63479304,COc1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC)O[C@@H]2COC(=O)NCCCCCC(=O)NO)cc1,0.973399834,10031617,
-BRD-K53619206,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.962604378,10056568,54659919.0
-BRD-K74782322,CCOc1nc2c(ncn2C)c(=O)n1C,1.126410128,10060805,904848.0
-BRD-K76665741,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.973433604,10065051,54657811.0
-BRD-K88280335,CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1,1.068570565,10084478,54644720.0
-BRD-K33330026,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(O)cc3)[C@]13C(=O)Nc1ccc(C#CC4=CCCCC4)cc13)CC2,1.043219951,10084861,6729368.0
-BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154,54630296.0
-BRD-K53931115,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,1.00285935,10108576,54649271.0
-BRD-K14444135,CCc1c(C)[nH]c(=S)c(C#N)c1C,1.101745346,10135214,658169.0
-BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.976955,10158484,77082.0
-BRD-K50597066,O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCc2ccccc2)[C@H](c2ccc(CO)cc2)N1C1CCCCC1,1.158044603,10165757,23919092.0
-ETHYL DICHLOROORSELLINATE,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.03795,10173519,6710753.0
-BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.94046,10185945,248507.0
-BRD-K99574317,C=c1cc(C)ccc1=C1NN=C(N)O1,1.009114176,10201544,
-BRD-K29911749,N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO,0.930425269,10211498,54639061.0
-BRD-A77483373,Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O,1.022216072,10212566,65119.0
-HYMECHROME,Cc1cc(=O)oc2cc(O)ccc12,0.824355,10236515,5280567.0
-BRD-K06261385,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,1.035191206,10237907,54629182.0
-BRD-K74596982,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.029757836,10249326,54659923.0
-PACHYRRHIZIN,COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2,0.850675,10268329,101277.0
-CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.192945,10269265,5974.0
-MERBROMIN,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.499885,10270804,9853537.0
-BRD-K86038427,NC(=O)c1c(Cl)ncc2c1NCC2,0.94954286,10271858,5146178.0
-PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,1.11035,10280207,4760.0
-BRD-K30812092,C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.011602534,10280520,54639693.0
-BRD-A29676772,CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1,1.122081578,10286699,1253359.0
-BRD-K87451454,CCCCc1ccc(CC(=O)O)cc1,1.033816336,10290103,1712193.0
-BRD-A34074183,NC1=NC(=O)C[C@H](Cc2ccccc2)N1,1.051728921,10292529,
-BRD-K43021300,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1,0.871565671,10296864,54659361.0
-BRD-A00134384,N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,28699886.0
-BRD-A28887267,C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.954592024,10312190,158962.0
-BRD-K15786293,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0.862824437,10312638,44201521.0
-BRD-K59132451,CC(=O)Nc1ncc(CN2CCOCC2)s1,0.966277092,10319246,686432.0
-BRD-K21879553,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.978202321,10328716,54627372.0
-BRD-K16320791,Cc1ccccc1NCC(=O)NN,0.95002025,10343370,730478.0
-BRD-A45821110,CC(C)OC(=O)[C@@H](C)Nc1n[nH]c(=O)[nH]c1=O,0.970738404,10387364,716775.0
-BRD-K58837353,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.960375353,10387536,54622827.0
-IRETOL,COc1c(O)cc(O)cc1O,0.918485,10390940,4303263.0
-BRD-K99287425,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.062476805,10392462,
-BRD-K16665088,COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.870330359,10404299,54658958.0
-BRD-K76713298,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1,1.012591469,10405906,54633079.0
-BRD-K50436957,CCOC(=O)c1cc(C(=O)OCC)n(C)n1,0.960265561,10418972,517746.0
-BRD-K26679995,NC(=O)Cn1c(=O)c2ccccc2n(CC(N)=O)c1=O,1.058735009,10422097,946005.0
-ALOIN,O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0.91597,10423908,9866696.0
-PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.298735,10428746,16362.0
-BRD-K00079408,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.682584103,10431697,54627490.0
-BRD-K04546974,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F,1.046754409,10437748,54639878.0
-THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1,0.885715,10448790,5430.0
-CEFEPIME HYDROCHLORIDE,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.15218,10449735,53396293.0
-BRD-K75707803,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1,0.973966208,10455415,44485754.0
-BRD-K08419385,Nc1cc(N)nc(SCCC(=O)O)n1,1.157607595,10460669,549214.0
-BRD-A64835550,CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,1.118429719,10461115,38349142.0
-BRD-K20887536,CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O1,1.104870837,10481943,54641083.0
-BRD-K54981410,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.088849438,10483478,54629569.0
-BETA-AMINOALANINE HYDROCHLORIDE,Cl.NCC(N)C(=O)O,0.8513,10496394,108638.0
-BRD-K20499395,COc1ccc(OCC(=O)NCC(=O)O)cc1,1.034386742,10518023,787614.0
-BRD-K90898132,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,1.110393618,10522993,54643412.0
-FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,1.07455,10525386,3326.0
-BRD-K81736443,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.974594232,10526081,54645966.0
-BRD-K22986903,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.101173136,10541847,54641565.0
-BRD-K36308515,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.923632044,10552272,54629824.0
-BRD-K23622991,CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.89461199,10556309,54641490.0
-BRD-K12861366,COc1ccc2[nH]c(=O)[nH]c(=O)c2c1,0.841497267,10558177,10330200.0
-BRD-K79362532,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.079152944,10568038,54631146.0
-"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.007085,10579401,521171.0
-PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl,0.958445,10582194,92163.0
-BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,1.040185,10604187,5362123.0
-BRD-K00039425,CN1CCN(C(=O)C[C@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1,0.900947504,10604790,54642942.0
-REBAMIPIDE,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.800035,10642332,5042.0
-BRD-K48590501,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,1.165804349,10657441,6730451.0
-BRD-K64079114,NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1,0.988490608,10663067,54645127.0
-BRD-K17113070,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1,1.004216792,10713215,54660589.0
-BRD-K38855915,O=C(O)c1cc(O)[nH]c(=O)c1,0.911232866,10717206,7425.0
-BRD-K90235679,COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,1.081634316,10719760,54627060.0
-MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.984215,10723316,21951.0
-BRD-K79132604,CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CN(C)C)[C@H](CO)O1,1.037722736,10730710,54641079.0
-PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],1.08565,10743510,7550.0
-BRD-K83180232,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.772818455,10745290,54619821.0
-ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.776445,10762499,66368.0
-BRD-K14844214,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.916218693,10766102,54618305.0
-TETRABENAZINE ,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.02168,10793718,11634155.0
-BRD-K67827830,Cc1noc(C)c1-c1ccc(N)cc1,1.118301875,10800011,56687072.0
-BRD-K08330708,Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl,1.059424937,10806088,690979.0
-BRD-K81509470,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.005429374,10829902,24868986.0
-BRD-K59577960,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2,0.967190598,10833610,54655959.0
-BRD-K67780795,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1,1.005516083,10835860,54645146.0
-BRD-A37378114,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1,0.896572611,10857924,11887354.0
-BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.95979,10859329,38000.0
-BRD-K31136922,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.919297488,10866386,6729570.0
-BRD-K39859838,CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@H]1CO,1.141969548,10874622,54640132.0
-BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0.90655,10875498,6710678.0
-BRD-K39933348,Nc1nc(Cl)ncc1[N+](=O)[O-],1.123143078,10875785,74716.0
-BRD-K50792634,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,0.989856944,10876551,54644617.0
-BRD-K52020312,Cc1ncc([N+](=O)[O-])n1CCO,0.917074366,10900011,4173.0
-MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl,1.05408,10912381,54889.0
-BRD-K75995033,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,1.121197448,10920579,54622095.0
-OXEDRINE,CNCC(O)c1ccc(O)cc1,1.2768,10920823,7172.0
-BRD-K33108626,CCCCCCC#C[Si](O[C@H](c1ccccc1)c1cn([C@H](C)c2ccccc2)nn1)(C(C)C)C(C)C,0.687329692,10922775,23748777.0
-BRD-K22248154,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCNC(=O)CS)[C@H](c3ccc(O)cc3)N2C1=O,0.898578448,10961115,23777577.0
-TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.38614,10967893,182856.0
-BRD-K98994741,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1,1.089000899,10970414,54629831.0
-BRD-K46119458,CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H]1C,0.972811346,11001245,54636607.0
-BRD-K82938112,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,0.948981232,11015430,54625414.0
-BRD-K23258127,N[C@@H]1CCCN(Cc2ccncc2)[C@H]1c1ccccc1F,1.005319422,11018009,92573868.0
-BRD-K48354856,c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,1.035725406,11018192,698960.0
-BRD-K15014948,NC[C@H]1CC[C@H](C(=O)O)CC1,0.929800352,11030289,
-BRD-K86431655,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905903879,11046065,54630222.0
-ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+],1.0331,11051417,23894.0
-BRD-K96258934,CCCN(C)C[C@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.829001738,11094921,54627054.0
-BRD-K66096637,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,1.003283355,11098758,54644666.0
-BRD-K33457030,NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0.828927764,11117004,20113674.0
-PYRANTEL PAMOATE,CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.888365,11120885,31043.0
-BRD-K53416304,CC1(C)CO[C@@H](CC(=O)O)CN1,0.849507311,11135919,5311429.0
-BRD-K42519199,O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,0.93648439,11137517,54645147.0
-BRD-K57832986,CC(C)c1ccc2c(ccc[n+]2C)c1,0.95075173,11157879,2732906.0
-BRD-A04529732,Cn1c(=O)c2c(ncn2C[C@@H](O)COc2ccccc2)n(C)c1=O,1.172522536,11170697,6924087.0
-4'-METHOXYFLAVONE,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0.92552,11176230,77793.0
-BRD-K43682694,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,1.112673605,11184472,54623277.0
-BRD-K27809387,NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,1.096150488,11191814,92426820.0
-BRD-K09012978,NC(=O)CN1CCCCCC1=O,0.822137793,11210570,870736.0
-BRD-A74507583,NC(=O)NC(=O)C[C@H]1Nc2ccccc2NC1=O,1.008039898,11213726,7066216.0
-BRD-A35300402,N[C@@H](CSCc1ccccc1Cl)C(=O)O,0.997230225,11221677,40490906.0
-BRD-K58059831,CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.907089151,11228181,54624843.0
-BRD-K50955181,CCCNS(=O)(=O)c1c[nH]c(C(=O)OC)c1,1.104382703,11228828,6625900.0
-BRD-K18420974,O=C(O)COCC(=O)Nc1cnccn1,1.087868655,11230740,2826418.0
-BERGENIN,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,1.0307,11232722,66065.0
-BRD-K85734737,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,1.079778803,11238244,54626509.0
-TERPENE HYDRATE,CC1(O)CCC(C(C)(C)O)CC1.O,1.36945,11244302,17141.0
-BRD-K26767463,CNC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,1.049686467,11256555,972830.0
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,0.996655,11258289,455260.0
-BRD-K64879728,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1,1.212024317,11259100,54630563.0
-BRD-K20147222,CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1,0.945178885,11264471,4329289.0
-BRD-A13133499,CCOC(=O)[C@H](C(C)=O)[C@H]1CCS(=O)(=O)C1,1.051314256,11282219,7102185.0
-BRD-K25731144,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1,1.010862644,11290242,
-BRD-K89211941,Cn1c(=O)sn(-c2ccccc2)c1=O,1.063323772,11322306,2732726.0
-EXEMESTANE,C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)C=CC(=O)C=C12,1.037475,11323365,16667705.0
-BRD-A05825277,CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,1.058545074,11323538,990800.0
-CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,0.80216,11327263,10339178.0
-BRD-K84740119,O=C(COc1ccccc1)N1CCNC1=O,1.037006891,11335087,664473.0
-BRD-K32212135,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2,0.849702701,11340322,54636275.0
-OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.6813,11341486,16779.0
-ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,0.9791,11368022,56704.0
-BRD-A01879028,O=C(NC1CCCCC1)[C@@H]1C(c2ccc(Cl)cc2)=C(S(=O)(=O)c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1,1.01260197,11373789,
-BRD-K98465548,O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F,0.951167915,11379885,54640884.0
-BRD-K38411702,CS(=O)(=O)Cc1ccc(C(=O)O)cc1,0.955225797,11388637,506069.0
-ALIZARIN,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0.995535,11398298,6293.0
-BRD-K95350479,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,1.120400924,11403669,6621534.0
-COLFORSIN,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)C1C(C)(C)CC[C@H](O)[C@@]12C,0.89142,11405331,5702265.0
-BRD-A27499380,Cc1ccc2[nH]cc(C[C@@H](C)N)c2c1,1.004846724,11425702,40513941.0
-BRD-K70925540,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,1.008058983,11431274,54658959.0
-MEGLUTOL,CC(O)(CC(=O)O)CC(=O)O,0.903325,11452537,1662.0
-BRD-A97001135,Cn1c(N)c(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)c(=O)n(C)c1=O,1.01683225,11456894,
-KINETIN,c1coc(CNc2ncnc3[nH]cnc23)c1,1.02205,11489358,3830.0
-THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O,1.033615,11492072,2153.0
-BRD-K15650036,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O,0.855753652,11508752,54629911.0
-BRD-A00475490,CNC[C@@H](O)CS(=O)(=O)c1ccccc1,1.015958775,11510952,28280224.0
-METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.9879,11522885,15459.0
-BRD-K65505970,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,0.967676599,11546445,60185801.0
-CEFTRIAXONE SODIUM TRIHYDRATE,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.76866,11551482,
-GUANFACINE HYDROCHLORIDE,Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0.81857,11562766,71401.0
-PHENYLETHYL ALCOHOL,OCCc1ccccc1,0.90114,11563268,6054.0
-ZOXAZOLAMINE,Nc1nc2cc(Cl)ccc2o1,1.1011,11569209,6103.0
-NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.9269,12051696,4495.0
-SULFAMONOMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,1.08195,12096187,5332.0
-BRD-K44147152,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,1.012909256,12189615,54626970.0
-BRD-K12342216,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.057867784,12274373,54618979.0
-BRD-A14589939,CO[C@H]1O[C@H](CO)C(=O)C(=O)[C@@H]1N,0.966582426,12315895,
-BRD-K62455331,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,0.967996874,12403075,54657869.0
-BRD-K91807637,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,0.674480641,12577986,23806196.0
-BRD-K00183292,CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,1.031009643,12675744,54623366.0
-BROXALDINE,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,1.4158,12700973,77262.0
-BRD-K00404816,C1COC2(CN1)CNC2,1.006765574,12715300,117920930.0
-BRD-K64449381,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2,0.99837407,12894232,54636276.0
-BRD-K68445037,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)cc1,0.893243468,12968281,54657805.0
-BRD-K10013404,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]2C,1.084612605,12983873,163009844.0
-BRD-K22320520,COC[C@H]1CNN1C(=O)c1cc(C)oc1C,0.890283723,13003199,
-BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194,6976569.0
-BRD-A35990346,CC(C)C[C@H](NP(=O)(O)O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,1.060991485,13225660,
-BRD-K88493089,CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.987260781,13272761,54642073.0
-BRD-K51952729,CC(=O)Nc1ccc(CCN)cc1,0.894795641,13500842,12383171.0
-BRD-K35320992,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.860033051,13547526,54628152.0
-BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305,54638933.0
-TAZOBACTAM,C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.143915,13612821,51371314.0
-METHYL 3-DEOXY-3beta-HYDROXYANGOLENSATE,C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,1.03316,13661254,6710724.0
-NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1.25725,13787737,4420.0
-BRD-K09528084,O=C(O)Cc1cnc[nH]1,0.980747792,14051727,96215.0
-BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312,139032430.0
-BRD-A35163169,COC(=O)C[C@H]1NCCNC1=O,0.994282495,14600757,6541864.0
-TOSUFLOXACIN TOLUENESULFONATE HYDRATE,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,0.478375,14848323,5282468.0
-BRD-K94520238,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.998817561,14858818,54658821.0
-ORBIFLOXACIN,C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.141715,14888711,60605.0
-AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.875915,14988858,15443.0
-COLESEVALAM HYDROCHLORIDE (high mol wt copolymer @ 5mg/ml),CCCCCCCCCCNCCC.CCCN.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1,1.0567,15443243,45114180.0
-BRD-K88385750,CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,1.113869726,15492423,54638725.0
-AMINOCAPROIC ACID HYDROCHLORIDE,Cl.NCCCCCC(=O)O,0.897395,15534763,10942830.0
-BRD-K66950358,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1,0.791428857,15615935,54658172.0
-TYROSINE HYDROCHLORIDE,Cl.NC(Cc1ccc(O)cc1)C(=O)O,1.15815,15769992,11183551.0
-BRD-K68687385,CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H]1C,1.02486229,15844790,54632174.0
-BRD-K94392066,CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1,1.109263339,16024511,23806099.0
-ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,1.24955,16120610,121219704.0
-BRD-K95215839,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccn1,0.810663291,16148887,
-NORETHINDRONE,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,1.0654,16505898,5702093.0
-HYDROCORTISONE HEMISUCCINATE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,1.14885,16548781,5702069.0
-BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250,54620508.0
-BRD-A64602753,O=C1NC(=O)C(=C[C@@H]2CC=CCC2)C(=O)N1,0.956036131,16624532,6928825.0
-BRD-K00452861,O=C(NCCO)c1cc2ccccc2c(=O)s1,0.862160059,16638129,1583639.0
-HOMOSALATE,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,1.22355,16640462,8362.0
-PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,1.2797,16748368,8520.0
-TIMONACIC,O=C(O)C1CSCN1,0.9138,16788198,9934.0
-BRD-K02078984,CN(C)Cc1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1,0.982615343,16905534,54639430.0
-BRD-K33168706,Nc1cccc(-n2cc(CCC(=O)NO)nn2)c1,1.094090655,17060654,
-BRD-K45353197,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577,24868971.0
-BRD-K05280065,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.15241213,17238073,54635754.0
-TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.04822,17324980,5475.0
-BRD-K43880499,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,0.994151246,17387173,1419129.0
-BRD-K65152509,CCc1nc2[nH]c(C)cc(=O)n2n1,0.923692069,17498039,6621836.0
-QUININE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.976025,17501417,94175.0
-BRD-K57586808,c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1,0.990753219,17560344,192370.0
-BRD-K51202492,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)O2,1.043884108,18053165,54618182.0
-ETHACRIDINE LACTATE,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.92435,18128779,15789.0
-NEOMYCIN TRISULFATE,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.021625,18309096,124079494.0
-BRD-K47738867,C=C(O)C(=O)OCC,0.93370887,18397204,11228779.0
-BRD-K61920698,Cc1ccccc1NC(=N)N=C(N)N,0.926617069,18570003,7155.0
-BRD-A65147844,C=C(C)C1=NC(C)(C)C[C@H](C)O1,1.099630067,18575929,676822.0
-BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820,2807729.0
-ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C,1.41295,18894590,163332.0
-BRD-K37930240,COc1ccc(C)c2c1CCCC2=O,1.019615125,18934650,282454.0
-BRD-K50608891,CN(C)Cc1cn(CC[C@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1,0.937153982,19130536,54638805.0
-PRALIDOXIME CHLORIDE,C[n+]1ccccc1C=NO.[Cl-],1.1772,19244277,5797.0
-ALEURETIC ACID,O=C(O)CCCCCCCC(O)C(O)CCCCCCO,1.03213,19278828,10790.0
-BRD-K20016490,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,0.992675176,19282419,60191489.0
-BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,0.864887014,19457793,54622101.0
-BRD-K01465816,CCCc1ccc2c(c1)CNCCC2,1.049595086,19467243,75366028.0
-THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],1.28675,19526066,12832575.0
-BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769,54660531.0
-BRD-K28974422,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.919944812,19673996,54624125.0
-BRD-K18022616,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1,1.025990926,19904638,54658392.0
-BRD-K01211710,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC4CC4)O[C@H](CO)[C@H]2O3)cc1,1.03973315,19949474,54646595.0
-BRD-K20997461,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.011081823,19956129,23863794.0
-AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.94472,20159337,12629.0
-BRD-K28984605,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)c(Cl)c1,0.96633029,20185028,54660318.0
-BRD-K55478267,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.877383467,20225131,54619014.0
-BRD-K99991405,CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1,0.885918633,20330771,6407171.0
-BRD-K15597370,Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-],0.971545418,20344817,2959291.0
-SULFINPYRAZONE,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.963335,20506405,5342.0
-BRD-K05769123,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1,0.893645446,20559672,54660291.0
-BRD-A46703053,NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O,0.984622248,20776172,
-BRD-K50473671,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn2cc(-c3cccc(/C=C/C(=O)NO)c3)nn2)cc1,0.937513609,20855530,
-BRD-K71457819,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,1.185301927,20925365,60191658.0
-BRD-K49431998,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.009830966,21257705,54643415.0
-BRD-K13645265,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1,1.056230618,21369732,54629906.0
-BRD-K86843063,COc1nonc1NC(C)=O,0.968158522,21395071,1244578.0
-FUSIDIC ACID,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,0.535155,21483431,23423.0
-BRD-K73603485,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.903667913,21634866,54630188.0
-BRD-K30662887,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1,0.89423007,21701185,54628165.0
-"6,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,1.000695,21718088,688661.0
-DIMINAZENE ACETURATE,CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1,1.018385,22111885,5284544.0
-BRD-K29566007,COc1ccc(COC[C@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,1.103507891,22432850,
-BRD-K31676340,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)NCCN1CCCCC1,0.933602019,22441085,54660055.0
-BRD-A50546699,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,0.803387918,22597535,7004156.0
-BRD-K21424905,NCCc1nc2ccccc2[nH]1,0.910947929,22858846,415158.0
-BRD-A68227764,N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCO2,1.037385369,22967545,678707.0
-BRD-K28369660,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@@H]32)c1,0.876140862,23142452,54659961.0
-CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536,273730.0
-QUININE HDROCHLORIDE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl,1.03045,23405020,12309513.0
-BRD-K94726713,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.968356563,23410092,54638426.0
-BRD-K36093959,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.171973011,23523666,54635257.0
-PIZOTYLINE MALATE,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,0.97537,23672413,168993.0
-BRD-K77818847,COC(CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)OC,1.165356471,23762440,6621654.0
-HYDROCORTISONE PHOSPHATE TRIETHYLAMINE,CC12CCC(=O)C=C1CCC1C2[C@@H](O)CC2(C)C1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].CC[NH+](CC)CC.CC[NH+](CC)CC,0.934,23819309,45006146.0
-BRD-K76891112,CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(C)cc21,1.371201255,23834034,3799195.0
-BRD-A11731480,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(c3ccc(CO)cc3)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.007675258,23929564,
-BRD-K28699264,Clc1ccc(-c2onc3cc(-c4ccccc4)ccc23)cc1,1.098922496,23937221,3457482.0
-BRD-A98735767,C=CCOC1=N[C@@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C,1.013390778,23959080,2293130.0
-BRD-K71971817,NCCNC(=O)c1nc(-c2ccc(Br)o2)no1,1.017579408,23968336,16765310.0
-BRD-K72456857,COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn2cc(-c3ccccn3)nn2)oc(C(C)=O)c1C(=O)OC,0.946605704,23989042,23815255.0
-BRD-A78667922,CC(=O)O[C@@H]1[C@@H]2C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@H]32)[C@H]1OC(C)=O,1.030609473,24014956,
-ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.976655,24031907,2249.0
-BRD-K15047429,CN(C)CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO,1.125133723,24108685,54645366.0
-BRD-K07541106,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0.797860234,24131729,16187151.0
-BRD-K09455164,Nc1no[n+]([O-])c1-c1ccccc1,0.91667334,24135046,687260.0
-BRD-K56644652,O=C(Nc1ccccc1C(=O)O)c1nnc[nH]1,1.112955356,24271662,741085.0
-BRD-K35608052,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,0.952737136,24336108,54659687.0
-BRD-K77741008,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0.982462618,24380748,
-BRD-K51328880,N[C@]1(C(=O)O)C[C@H](C(=O)O)C1,1.255818026,24422435,
-BRD-K90510103,N=C(CN1CCCCC1)NO,1.112269334,24504530,2737206.0
-METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl,1.057015,24715199,14219.0
-BRD-K03919472,O=C1Nc2ccccc2Oc2cc(Sc3ccccc3)ccc21,1.145963498,24728866,672170.0
-BRD-K56476734,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C,1.01490516,24813910,54636142.0
-PICOLAMINE,NCc1cccnc1,0.909015,24843303,31018.0
-BRD-K86547467,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.807037714,24850761,54659468.0
-"2',4-DIHYDROXYCHALCONE",O=C(/C=C/c1ccc(O)cc1)c1ccccc1O,0.858665,24937372,25861.0
-TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.894355,25010663,50248.0
-BRD-A85137183,C/C=C\C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0.899837721,25017774,
-BRD-A62552418,Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1,1.06856203,25018090,40481621.0
-PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,1.0929,25050313,9802545.0
-BRD-K81473089,Nc1c2c(nc3ccccc13)CCCC2,0.79136467,25208273,1935.0
-BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.917995,25283387,2375.0
-BRD-A80399353,CC[C@@H](O)C#CCN1CCN(C)CC1,1.100646589,25356982,699308.0
-BRD-K43017882,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@H]32)cc1,1.109968217,25360390,54659215.0
-BRD-K48090610,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.090068872,25398957,54658426.0
-BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735,54636520.0
-DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.1464,25498093,3083803.0
-BRD-K79799613,COCCCNC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c1ccc(CO)cc1I,1.088142579,25562476,23863763.0
-BRD-K88192843,O=C(O)CCNC(=O)c1cncc(O)c1,0.916663476,25663579,770225.0
-THEAFLAVIN,O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc(O)c(O)c12,0.8697,25722954,44610426.0
-BRD-K88520823,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NS(=O)(=O)c4ccccc4Cl)[C@@H](CO)O3)nn2)c1,0.984054229,25896284,54641662.0
-BRD-K91914815,COc1ccc(-n2c(C)cc(CN)c2C)cc1,0.878412849,25897151,20983279.0
-BRD-K19450426,Cn1c(=O)c2c(nc(NCCN)n2C)n(C)c1=O,0.945969942,25949487,2978348.0
-BRD-K62221994,CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O,0.972372051,25991242,9874838.0
-BRD-A49714247,C[C@@]12CC[C@@](C)(O1)[C@@H](C(=O)O)[C@H]2C(=O)O,0.99749621,25991541,3065935.0
-BRD-K68558540,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,0.970697238,26033948,54640461.0
-ROCCELLIC ACID,CCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O,1.097555,26129664,6708631.0
-PUTRESCINE DIHYDROCHLORIDE,Cl.Cl.NCCCCN,1.03177,26132440,9532.0
-TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,1.03025,26136560,65999.0
-BRD-K26291134,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.953550153,26181281,54619497.0
-BRD-K16636143,CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.900792042,26400561,54649316.0
-GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],0.990625,26451411,6172.0
-BRD-K18824214,N=C(N)/N=C(\N)Nc1ccc(Cl)cc1,0.792715475,26800155,19933.0
-BRD-K09987798,Cc1cnc2c(c1NCCN(C)C)c(=O)n(C)c(=O)n2C,0.96378543,26917868,30607196.0
-BRD-K77986519,COC(=O)CNC(=O)C(=O)OC,1.118549511,27079339,560326.0
-BRD-K43598155,CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H]1C,1.022949213,27161438,54636616.0
-BRD-K64722080,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.950751981,27189103,54640761.0
-DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],1.02978,27268958,5018304.0
-BRD-K95965191,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.013217693,27802654,54624555.0
-BRD-K17686770,C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1,0.754410576,27922349,54646234.0
-BRD-K49191121,COCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0.940856553,28000024,13282413.0
-BRD-K53386431,CCc1c(C(=O)OC)nnn1-c1nonc1N,1.042540813,28039075,1279476.0
-BRD-K94719972,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@@H]21,0.868806643,28319492,54658551.0
-BRD-A58684788,Nc1cnn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1,1.114777373,28365573,99792269.0
-BRD-K65899067,Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C,0.924890055,28413367,687881.0
-AGMATINE SULFATE,N=C(N)NCCCCN.O=S(=O)(O)O,1.00557,28444942,2794990.0
-ABIRATERONE,C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,1.0402,28740771,118618017.0
-BRD-K86594381,COC(=O)[C@@H](NC(=O)Cn1cc(CCC(=O)NO)nn1)c1ccccc1,1.02926985,28763761,
-APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.947295,29084026,5280443.0
-BRD-K67084725,C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1,1.279834775,29115538,741816.0
-BRD-K82202893,N[C@H](CC(=O)O)C(=O)O,1.153975964,29264666,83887.0
-BRD-K32784746,COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,1.075839361,29594982,6623888.0
-BRD-K16724320,Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12,1.000254797,29665433,2824292.0
-BRD-K54476947,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@H]1C,1.111847889,29696447,54633695.0
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-BRD-K75621880,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)(C)C,1.070382336,41925030,44201406.0
-BRD-K84103085,Cc1cc2n(c(=O)c1C(N)=O)CCO2,1.030073289,41951093,673360.0
-GEDUNOL,CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C,0.919995,42168763,6708675.0
-DOCONEXENT,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0.942645,42229492,3144.0
-CARAPIN-8(9)-ENE,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O,0.97202,42290234,6708728.0
-BENZTROPINE MESYLATE,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,0.922105,42309070,238053.0
-BRD-K16612454,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ncsc3c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.00794076,42449050,46912173.0
-BRD-K97126726,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,0.979955921,42463801,54645392.0
-BRD-K77986266,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.944698225,42775117,54623000.0
-BRD-K89636582,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,1.018477813,42780458,4527348.0
-PRALIDOXIME MESYLATE,CS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O,0.963915,42788118,65349.0
-BRD-K50241732,O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1,1.042701453,42812196,54641574.0
-BRD-K50064492,COc1cccc(NC(=S)NN)c1,0.93334628,42936415,773783.0
-DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.10355,42997183,358832.0
-ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,1.18995,43120955,80201.0
-BRD-K28264042,O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.15011575,43147709,54641657.0
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-BRD-K69809453,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,1.135485678,43354944,54630352.0
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-BRD-K56565270,CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,0.901815441,44003623,
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-BRD-K60305584,c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1,0.883814344,44620624,76911.0
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-BRD-K99784412,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0.971400061,44986123,7196387.0
-BRD-K82364303,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.884073476,45016893,54659431.0
-BRD-K89125793,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.993910104,45078859,5479.0
-CHOLESTAN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C,0.981005,45203194,6710656.0
-BRD-K40601934,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,1.023928372,45410937,54642357.0
-BRD-K92980392,Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,0.992620367,45595924,23947022.0
-ALTHIAZIDE,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,1.08636,45659966,2122.0
-BRD-A21343128,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,1.034963097,45802453,7455838.0
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-alpha-LAPACHONE,CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,0.947645,46068063,72732.0
-BRD-K71518993,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,1.158239386,46404124,127157.0
-BRD-K48441139,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,0.997716118,46621972,54658430.0
-BRD-K33899308,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,1.009155861,46641041,54625028.0
-BRD-K92973148,Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)cn1,0.81563147,46781400,671748.0
-BRD-K66168354,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.974619155,46892958,54626458.0
-NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746,73440753.0
-ACRIFLAVINIUM HYDROCHLORIDE,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],0.38883,47022595,6842.0
-"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06975,47204347,136419.0
-BRD-K28369096,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)N1CCCCC1,1.151729928,47277645,23863212.0
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-LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1.0558,47453898,3902.0
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-BRD-K55645501,C=C1[N-]O[N+](O)=C1CN(Cc1c(C)no[n+]1[O-])OC(C)=O,0.899770057,47551955,
-BRD-A15578230,CCOC(=O)[C@H]1CSCCN1,0.981615614,47571160,7127793.0
-OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.922305,47596851,47316.0
-BRD-K77291730,COCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.024597875,47634650,54641647.0
-SULBENTINE,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1.2786,47671920,67686.0
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-GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,1.0325,47892569,9651.0
-AMYGDALIN,N#CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,1.005735,48014585,34751.0
-BRD-K12946114,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0.97448643,48065834,674776.0
-BRD-K10713086,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.950905118,48090149,54645375.0
-BRD-K49614481,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,1.006246927,48126494,54642970.0
-BRD-K05026864,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,0.973148269,48153974,54642119.0
-SILIBININ,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,1.01235,48180996,31553.0
-BRD-K50330608,Nc1ccc(-n2nn[nH]c2=S)cc1,1.011295028,48239235,4192542.0
-HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758,72724.0
-METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.964145,48581852,4121.0
-BRD-K41136094,Cc1ccccc1-c1ncc(-c2ccc(Br)cc2)o1,0.824988626,48657132,2798249.0
-BRD-K03866806,NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1,0.887273448,48796940,43556225.0
-BRD-K24908932,Brc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1,1.153588225,48807166,778929.0
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-BRD-K94097136,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.817793193,49091219,54644960.0
-BRD-K43944659,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1,1.029219235,49222176,
-BRD-K13077094,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,0.924545566,49370779,44511178.0
-BRD-K47690382,NCc1ccccc1Sc1ccccc1CO,0.816035408,49406392,43961.0
-BRD-K39088484,C[C@@H]1COC(=O)N1,1.035850133,49474939,2734858.0
-BRD-K33937984,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1.080218502,49505751,44537778.0
-BRD-K88646909,COC(=O)C1=CCCN(C)C1,1.133488936,49627369,2230.0
-BRD-K66934966,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.050460943,50143304,54623541.0
-BRD-K09967646,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.016398164,50386377,54643906.0
-BRD-K30400965,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.202557795,50674169,44506020.0
-BRD-K05215369,CCCC1CCC(c2ccc(OC(=O)c3cccnc3)cc2)CC1,1.22791046,50703640,3989860.0
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-BRD-K17323099,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.01118693,50951529,54620943.0
-BRD-K50093076,Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,1.154115643,51029616,44537763.0
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-BRD-K93733148,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,1.101479281,51151394,7161890.0
-BRD-K76724902,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2,1.027727395,51329857,15558591.0
-BRD-K08843347,COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C,1.184481061,51381867,54635573.0
-BRD-K94768053,Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl,0.939972717,51405649,2732444.0
-SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.141465,51411692,63009.0
-BRD-K70156753,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.00590545,51411873,54641806.0
-BRD-K46676141,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,0.869189923,51495230,674446.0
-BRD-A52394261,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,1.006920409,51621244,21706.0
-BRD-K96700333,CCCc1cc(=O)nc(SCC(N)=O)[nH]1,0.86443663,51632305,135415403.0
-BRD-K44177770,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,1.068296267,51691103,54643285.0
-OROTIC ACID,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0.87723,51779780,967.0
-FISSINOLIDE,COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.975315,51921634,6708523.0
-BRD-K99257160,N#CNC1=NCN(CCN2CCOCC2)CN1,0.989706262,52075175,944328.0
-ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.012975,52458925,5318569.0
-BRD-K21012065,NS(=O)(=O)c1ncn(Cc2ccccc2)n1,0.8047468,52558542,594055.0
-BRD-K68020597,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc2c(c1)OCCO2,1.20606115,52801348,
-BRD-A88708536,CO[C@H]1C[C@@H](O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,0.980232864,52862054,38347624.0
-METHYL ORSELLINATE,COC(=O)c1c(C)cc(O)cc1O,0.90929,52966225,76658.0
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-BRD-K09044665,Cc1cc([N+](=O)[O-])cnc1N1CCNCC1,0.969263118,55680184,56687060.0
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-BRD-K30261843,C[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0.979242476,55775257,162897527.0
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-"trans,trans-FARNESOL",CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,0.586675,57586398,3327.0
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-DIIODOTYROSINE DIHYDRATE,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O.O.O,1.2037,58007682,18505242.0
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-TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.561275,62995719,6708778.0
-METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.961875,63118944,6476.0
-NORETHYNODREL,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,1.0416,63171864,5702095.0
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-BRD-K95391802,CCCC12CNCC(C)(CNC1)C2=O,1.046414713,63396391,756627.0
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-BRD-A98723753,O=C(O)[C@H]1CCCNC1,0.984122829,63548307,6575388.0
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-DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O,0.155435,63912587,2942.0
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-BRD-K41702783,CCCCc1cc(CCCC)n2nc(-c3ccccc3)cc2n1,1.01183617,64086315,614102.0
-BRD-K76760292,COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.945414562,64203720,54658284.0
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-DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,1.49235,64382489,29112.0
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-BRD-K37949327,CC(O)(P(=O)(O)O)P(=O)(O)O,1.049996465,64548714,3305.0
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-ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.007025,65072741,135399235.0
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-THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,0.90072,66403252,66062.0
-BRD-K62369921,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO,0.829423515,66435542,54639984.0
-BRD-K49059032,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.064616504,66518887,54622420.0
-BRD-K68444709,CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCNC(=O)CS)[C@@H](c3cccc(OCCO)c3)N2C1=O,1.089268851,66575635,23863722.0
-LANOSTEROL ACETATE,CC(=O)O[C@H]1CCC2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C(C)CCC=C(C)C)[C@@]1(C)CC3,0.9034,66988158,6710750.0
-BRD-K60780047,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1,1.009748618,67078031,23863758.0
-CHRYSAROBIN,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,0.897825,67109982,68111.0
-BRD-K72572420,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1,0.912761589,67263079,54626986.0
-BRD-K46541614,O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cccc(F)c1,0.969162406,67331805,54641721.0
-BRD-A24239901,Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)n(-c2nc(=O)cc(C)[nH]2)n1,1.093114996,67362151,136902191.0
-DICYCLOHEXYLUREA,O=C(NC1CCCCC1)NC1CCCCC1,0.999185,67551391,4277.0
-BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.97416,67677248,7187.0
-BRD-K80230643,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.37348314,67755840,24086271.0
-BUCLADESINE SODIUM,CCCC(=O)Nc1ncnc2c1ncn2C1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OC(=O)CCC.[Na+],1.2147,67825876,168313055.0
-BRD-K64029346,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1,0.897715254,67908103,4264319.0
-CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+],0.992415,68060924,20933.0
-BRD-K66437238,CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,1.037071509,68564029,54627183.0
-MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.859135,68663062,4211.0
-BRD-K01045229,COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@H]2CO)c1,0.871698205,68707831,54640400.0
-FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.01435,68866473,16850.0
-STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.951695,69031844,18283.0
-BRD-K47792093,COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.909517324,69295149,54641811.0
-SIROLIMUS,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C/1C,1.015955,69332028,5040.0
-BRD-K43952157,Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1,1.099089566,69410892,750291.0
-BRD-K41613021,O=C(O)c1ccc2nc(O)c(=O)[nH]c2c1,0.997623306,69521403,84211.0
-BRD-K37272879,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.056846363,69648488,54643360.0
-BRD-K28675840,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.269695942,69835888,23748529.0
-BRD-K92326107,COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,1.11034562,69849739,54659006.0
-BRD-K55406896,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0.966932394,69954184,
-BRD-A51486611,O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,1.01113029,69961920,40785469.0
-BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,1.1359,70005085,2378.0
-BUTYLATED HYDROXYTOLUENE,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.987205,70052720,31404.0
-BRD-K30561618,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,0.952493849,70473391,54625385.0
-BRD-A18106607,C[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O,0.920547023,70763332,752214.0
-BRD-K38050056,O=C(O)c1cc2ncc(CCO)cn2n1,0.983975139,70992335,1259795.0
-BRD-K55395125,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(CO)cc2I)cc1,1.032045592,71106396,23975068.0
-ISOPEONOL,COc1cc(O)ccc1C(C)=O,0.934425,71182075,529402.0
-BRD-K30615734,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,0.957269283,71239221,23748545.0
-ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH3+]CCO,1.35,71264959,16759.0
-BRD-K44993940,CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.815615968,71348525,54649321.0
-BRD-K93514204,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.978402915,71471182,54630528.0
-DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.989915,71491607,71384.0
-BRD-K04130392,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1,1.143622971,71618008,
-BRD-K01386948,CN(C)CCCNC(=O)C1CCNCC1,1.002916634,71840456,2186960.0
-BRD-K95378125,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C,0.982157449,71951433,54637438.0
-BRD-K56974578,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0.953061195,72140715,54620861.0
-CHLOROCRESOL,Cc1cc(O)ccc1Cl,0.8828,72262359,1732.0
-TAPENTADOL HYDROCHLORIDE,CC[C@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl,1.16595,72266245,60148438.0
-BRD-K07460436,CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,0.934454239,72442594,54639716.0
-BRD-K61486072,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O,1.023289524,72502806,139032264.0
-BRD-K03558590,COC(=O)c1c(CC[C@@H](COC(=O)NCCCCCC(=O)NO)NC(=O)N[C@@H](Cc2ccccc2)Cn2cc(-c3ccccc3)nn2)oc(C(=O)N2CCOCC2)c1C(=O)OC,1.031888753,72604586,
-BRD-K61014274,C=CCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21,0.632001842,72734196,23777099.0
-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,0.172435,72766875,45006140.0
-SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01756,72851091,71773.0
-BRD-A32262939,Clc1ccc([C@H]2CC(C3CC3)=NN2c2ccccc2)cc1,1.054256698,73099117,727065.0
-BRD-K63141349,Cn1c(=O)c2[nH]c(-[n+]3ccc(C(=O)O)cc3)nc2n(C)c1=O,1.016565627,73099867,3911405.0
-BRD-K14599588,C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.151681128,73287890,54639690.0
-LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1919,73504798,216326.0
-BRD-K29647904,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,0.983606589,73701416,54641651.0
-BRD-K04245498,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.806695584,73733994,46903435.0
-BRD-K16918622,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,1.110248563,74034153,44511177.0
-CETILISAT,CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1,0.95895,74287339,9952916.0
-BRD-K19187703,COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.959305958,74484114,54641812.0
-BRD-A86976880,C[C@@H](NC(=O)COc1ccccc1)C(=O)O,1.004297396,74507630,716759.0
-PICROPODOPHYLLIN,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,1.1339,74562528,72435.0
-QUINESTROL,C#C[C@]1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CC[C@@]21C,1.065455,74611044,51371331.0
-BRD-K88992928,O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1,0.956320143,74666019,54641463.0
-BRD-K33606495,C=CC[C@]1(C(=O)NCCN2CCOCC2)COC(c2ccc(OCCCO)cc2)=N1,1.034882399,74674626,24868685.0
-BRD-K52311799,CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.667948344,74708964,
-TRANILAST,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,1.08247,74747668,5527.0
-PROGLUMIDE,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,1.18045,74879260,4922.0
-BRD-K04441764,COc1cccc(OC)c1C(=O)NN,1.037757859,74934201,2806104.0
-BRD-K51746129,CC(C)N1C(=O)C[C@@](C(=O)NCCN2CCOCC2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(CO)cc1,0.983945361,75134041,24085822.0
-BRD-A79060692,CCOC(=O)[C@@H](C)n1ncn2cccc2c1=O,1.043997145,75309504,92212996.0
-BRD-K81623015,C(=N/Cc1cccnc1)\c1c2ccccc2cc2ccccc12,0.932475579,75502215,1536547.0
-BRD-K44801029,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.899979444,75583817,54638932.0
-BRD-K54817288,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,0.998653808,75726702,6729097.0
-PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.007335,75839091,4911.0
-CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.860425,75858738,2910.0
-GANCICLOVIR HYDRATE,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.O,1.41335,75867748,136078993.0
-HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,0.961385,76036299,5818.0
-BRD-K55902116,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,0.927721759,76332708,54659926.0
-BRD-A22686813,NC(=O)[C@H]1Cc2ccccc2N1,1.078810542,76345552,42281786.0
-MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.0705,76517596,5702080.0
-BRD-K51603600,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.011788233,76549036,54621515.0
-CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,1.102,76885418,68539.0
-BRD-K71023445,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.99689063,77052977,54659430.0
-FLORFENICOL,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,0.775965,77330343,6604432.0
-BRD-K11900476,Nc1ccc(-n2cccc2)cc1Cl,0.947845444,77369098,55297650.0
-BRD-K84741832,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.166720563,77388702,54644405.0
-BRD-M85061937,C=CCN1C(C)=N[C@H]2C=C[C@H](NCCCO)[C@H]21,1.029509745,77584494,
-BRD-K61119231,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.104512566,77724688,54625292.0
-EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12,0.93532,77903997,157313.0
-BRD-K79658624,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.832181125,77969997,46904110.0
-BRD-K36031364,Cc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2I)cc1,0.899350543,78019547,23863234.0
-BRD-K65240553,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1,0.87488854,78068555,54657577.0
-BRD-K49156947,CSc1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1,1.220731567,78110181,2796360.0
-RETINOL,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,1.1692,78219992,1071.0
-BRD-K60696811,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F,1.067887125,78258609,54658684.0
-BRD-K75961186,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.074136644,78276285,54634022.0
-BRD-K23376699,CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21,1.016561614,78450014,2742595.0
-BRD-K56886830,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,0.984068243,78478749,54643317.0
-BRD-K80019476,CCOC(=O)/C(C)=N/NC(C)=O,0.878574673,78549537,297499.0
-BRD-K71046815,O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(F)cc1,1.199452305,78576234,54644173.0
-BRD-K08432080,CSC1=NN1c1cc(C)nc(N)n1,1.109752761,78629707,6620942.0
-ANDROGRAPHOLIDE,C=C1CCC2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,1.05126,79140770,6708647.0
-BRD-K77843448,CC(C)(N)c1ccccc1Br,1.00892999,79315779,11195239.0
-BRD-K14209633,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2,0.975019839,79329990,54631389.0
-BRD-K78297956,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O,0.67685842,79519662,54630964.0
-BRD-K38055785,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1,1.382390069,79584234,54626721.0
-BRD-K90382193,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2,1.06768851,79676735,54630562.0
-INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.14085,79852283,3698.0
-4-HYDROXYCHALCONE,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0.863755,79904295,89340.0
-BRD-M63114325,COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccccn1,0.94986281,80151111,
-BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.175397987,80158803,23806154.0
-BRD-K77506379,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,0.998460888,80221839,54623684.0
-BRD-K46369637,COc1ccc(-c2c(C)oc3ccc(Cl)cc23)cc1,1.078959642,80250646,788114.0
-BRD-K41548891,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,1.281752171,80272147,54659438.0
-BRD-K22526415,COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,0.879230043,80528739,54642773.0
-BRD-A62355151,N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O,0.998268919,80801476,41111821.0
-BRD-A31163095,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,1.190175939,80896752,6729608.0
-XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.1902,80897472,14634.0
-BRD-A59408307,C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](CO[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]12C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,1.112077908,80897633,
-3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,0.94485,80899107,6708758.0
-MINAPRINE HYDROCHLORIDE,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,1.15135,80945726,33254.0
-BRD-K34436908,CN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO,0.963629236,81043858,54644204.0
-BRD-K74217555,O=c1ccc(-c2ccncc2)n[nH]1,1.16352166,81073660,2727612.0
-BRD-K15312901,NNC(=O)c1nc(-c2ccccc2)no1,0.843699621,81203266,2743205.0
-BRD-K51342021,C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.169433686,81225095,54640515.0
-BRD-K13533483,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,0.996020325,81347409,171409.0
-BRD-K37226353,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.891758282,81589001,46903528.0
-ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,1.30125,81740774,77998.0
-1-MONOPALMITIN,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,1.1682,81810894,14900.0
-BRD-K67016505,CCOC(=O)/C(=N/O)C1=NNC(=N)SC1,1.154526051,81931065,135419059.0
-LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1.01371,82284403,9955977.0
-BRD-K87340398,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2,0.953646056,82341174,54646300.0
-BRD-K35117241,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O,0.991126545,82441534,54625297.0
-BRD-K99308106,COc1ccccc1N1C(N)=NC(N)=NC1(C)C,0.909782252,82555822,293760.0
-LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl,0.891485,82580925,71412.0
-AJMALINE,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O,0.903615,82606829,16667686.0
-BRD-A77818649,C[C@@]1(C2CC2)NC(=O)NC1=O,1.121839714,82637644,723703.0
-PARACHLOROPHENOL,Oc1ccc(Cl)cc1,0.95755,82698521,4684.0
-BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.011946891,82715685,124202159.0
-BRD-K36527604,O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.98864031,82729002,54641088.0
-MUNDULONE,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,0.946025,82978149,4587968.0
-BRD-K71332979,CCOC(=O)c1cccc(C(=O)O)n1,0.995323176,83135773,3594444.0
-DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],CN[C@@H]1C(OC2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)OC(C)[C@]2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.894795,83149129,5702043.0
-BRD-K52039300,O=S(=O)(Cc1nn[nH]n1)c1ccccc1,0.975349966,83283454,6621842.0
-BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],0.94344,83386829,12456.0
-BRD-K83873601,CC(CO)(CO)NC(=O)NC1CCCCC1,1.254242413,83452744,853062.0
-BRD-K47006377,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0.981713113,83456147,4557176.0
-BRD-A37493251,CCOC(=O)C1=NNC[C@@H]1C(=O)OCC,1.072325806,83464370,793085.0
-AMBROXOL HYDROCHLORIDE,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0.769045,83511000,108013.0
-ATROPINE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,1.22995,83703730,3661.0
-BRD-K85173763,COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,0.809273149,83709956,54641809.0
-BRD-K93322769,CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H]1C,0.956750647,83777678,54636611.0
-BRD-K36777393,CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.936891227,83827408,54649317.0
-GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.14798,84613517,5379.0
-BRD-K00586194,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.82649436,84758913,54629706.0
-BRD-K04049864,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.029000496,84856907,54630466.0
-BRD-A56145537,CC(=O)O[C@H]1[C@@H](OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O,1.039884737,84966518,746536.0
-BRD-A64187568,O=C(O)[C@@H]1C(=CCO)O[C@H]2CC(=O)N21,1.00115636,85128208,
-BRD-K52532740,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.005723194,85146208,54634104.0
-BRD-K99085234,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1,1.16171217,85181554,54621363.0
-BRD-K93229526,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0.902503572,85418834,
-BRD-K43108535,O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.938871251,85686474,54642422.0
-BRD-K03939860,Cc1c(C(=O)Nc2ccc3ccccc3c2)oc2ccccc12,0.959617665,85729998,725588.0
-BRD-K79521898,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1,0.997707293,85774605,54659039.0
-MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.918875,85809537,4271.0
-BRD-K92205342,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,1.037913613,85856524,54646703.0
-BRD-K94146053,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O,1.10020616,85935219,54625795.0
-BRD-K77588167,CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.894670558,86016235,54649198.0
-BRD-K87036325,O=C(CCc1ccc(O)cc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,1.024468606,86199671,10908130.0
-BRD-K43455084,Cc1cccc(NC(=O)CN2C(=O)CNC2=O)c1,0.942385852,86206350,2196344.0
-SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.02997,86276579,5319.0
-BRD-K48497709,O=C1CCOC[C@@H]2CCCN12,1.085787649,86392575,132606441.0
-BRD-K23648827,CN(C)CCNc1cn[nH]c(=O)c1Cl,0.995032646,86440710,722598.0
-BRD-K17838099,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.012831788,86581092,54621794.0
-PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.96049,86712352,5887.0
-BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785,54639004.0
-BRD-K27240315,CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],1.002393503,86770856,23806120.0
-BRD-K61754409,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,1.182335333,87013721,6731820.0
-BRD-K34256721,CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.045830795,87083719,54640066.0
-SULFISOMIDINE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,1.4669,87087246,5343.0
-BRD-K13794232,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.851977226,87103232,54628473.0
-BRD-K26864621,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O,0.965200397,87400575,54629876.0
-BRD-A63794659,Cc1cc(Nc2cc(C)on2)nc([C@H]2CCN(C(=O)CN)C2)n1,0.885001236,87553491,
-TIOPRONIN,CC(S)C(=O)NCC(=O)O,1.019285,87589561,5483.0
-BRD-K18871802,Clc1ccc(Sc2ccc(-c3ccccn3)s2)cc1,0.962499403,87638015,2820875.0
-BRD-K45960092,COC(=O)CCCCCCC(=O)NN,0.965391235,87645474,23836173.0
-ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.1975,87706180,60871.0
-BRD-K21307471,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,0.870687054,87714498,
-BRD-K72032043,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.914254606,87715608,54628344.0
-BRD-K26718721,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1,1.026569549,87888336,54658939.0
-BRD-K45626588,C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O,1.010053193,87906868,23900048.0
-AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1.08535,87910899,5702266.0
-PEMETREXED,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],1.014685,88103056,101068009.0
-BRD-K01826251,CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12,0.918948105,88182033,2740196.0
-TANNIC ACID,O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,1.0762,88326072,16134267.0
-BRD-K24986965,COc1ccc2ccccc2c1-c1c(OC)ccc2ccccc12,1.145795988,88580927,235616.0
-BRD-K98867965,Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,1.034824152,88842497,2202556.0
-BRD-K60737855,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0.856188087,88845530,
-PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.803975,89120587,4748.0
-BRD-K25908083,O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.034435429,89143319,54642427.0
-BRD-A94898175,C[C@@H](Sc1nc(N)cc(N)n1)C(=O)O,0.849706973,89156000,706330.0
-HYCANTHONE,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,0.946145,89251565,3634.0
-BRD-K92817658,C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1.169509876,89300875,23844078.0
-MATRINE,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34,0.95498,89357070,638232.0
-3-DEACETYLKHIVORIN,CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C,1.00283,89416114,6708634.0
-BRD-K33015743,Cn1c(=O)c2c(nc(SCC(=O)NC(C)(C)C)n2C)n(C)c1=O,1.057627633,89503200,674373.0
-LAPACHOL METHYL ETHER,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,0.842955,89554941,96950.0
-TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,1.2944,89646680,114869.0
-CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0.8684,89656318,2754.0
-BRD-K32051942,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C,0.970591788,89699386,54636538.0
-SULFISOXAZOLE ACETYL,CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,1.12255,89765251,160743.0
-7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.06195,89935338,5281894.0
-BRD-K46078820,CCOC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C,1.114770403,89986517,44505399.0
-BRD-K59491196,CCC(CC)c1ccc(O)cc1,0.813381161,90141561,141485.0
-BRD-K84723303,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.992739343,90223257,54642117.0
-BRD-K35356010,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)CC1,0.905231285,90327986,54660061.0
-BRD-K34291222,Nc1ncnc2nc(N3CCOCC3)ncc12,0.952171498,90328024,2816900.0
-VINCRISTINE SULFATE,CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O,0.965395,90353643,9832825.0
-BRD-K49265089,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,0.976512515,90394160,54621161.0
-BRD-K41674365,Cc1n[nH]c(=O)nc1N1CCN(C)CC1,1.013843975,90548684,2789526.0
-TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1.045535,90576682,441383.0
-BRD-K00262667,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.949121342,90636312,54638930.0
-BRD-K88937411,CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1,1.039794977,90708630,54642099.0
-TRIMEBUTINE MALEATE,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O,1.00355,90883111,657267.0
-BRD-K02955048,Cc1cc(O)n(CCCO)c(=O)c1C#N,1.002394395,91064911,
-BRD-K52935418,CN(C)CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.062244683,91247817,60189502.0
-BRD-K13638100,COC(=O)Cc1c(C)[nH]c2ncnn2c1=O,1.050472314,91328923,666837.0
-BRD-K45577860,O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,1.049958185,91388050,54645148.0
-BRD-A02299851,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(CCCO)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.086771736,91511631,
-DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,1.08505,91756397,456389.0
-INOSITOL,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.97971,91786207,
-BRD-K82476963,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.987784446,91847453,54643041.0
-TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl,1.11155,91899664,64690.0
-BRD-K37512117,Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,0.888710815,92014058,54660549.0
-BRD-K56515664,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,1.048934584,92190668,54659440.0
-BRD-K55402493,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.877227715,92201295,24746721.0
-CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.035745,92565249,23675320.0
-BRD-K82824976,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.972154428,92795380,54631993.0
-SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.894275,92841977,10302.0
-BRD-K54833169,O=C(Cc1ccccc1)c1ccccc1,0.857533517,93008633,9948.0
-BRD-K39477400,COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.062234647,93242493,54659057.0
-BRD-K80297194,N=C(C[n+]1ccccc1)NO,0.906314052,93347116,
-BRD-K40052948,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1,0.945603438,93483894,54618314.0
-BRD-K93601577,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.038557931,93577096,54626001.0
-BRD-A35724755,CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(OC)cc2)[C@H]3C1=O,0.991678325,93599795,
-ACEXAMIC ACID,CC(=O)NCCCCCC(=O)O,0.968405,93677041,2005.0
-ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1.0593,93811513,60961.0
-CAMPTOTHECIN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.993165,93890043,24360.0
-SALIDROSIDE,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.835265,93908974,159278.0
-BRD-K61331771,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21,0.669031921,93912266,54659239.0
-BRD-K13949560,O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.074832424,93961106,54644160.0
-BRD-K87395557,Cn1c(=O)[nH]c(=O)c2c(=O)cc[nH]c21,1.141471325,93981174,33677237.0
-BRD-K10571262,C(=N/n1cnnc1)\c1ccco1,0.857470679,94053011,761214.0
-BRD-A40831535,COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC,0.901913402,94193001,
-CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],1.00387,94206297,23675643.0
-"KOPARIN 2,3-DIMETHYL ETHER",COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1OC,0.986585,94378771,124079508.0
-BRD-K75528527,CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.805400934,94438013,54621046.0
-BRD-K24970278,NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccncc2)[C@H](CO)O1,1.206818575,94520090,54640376.0
-BRD-K67187917,CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C,0.957171057,94537432,54631288.0
-DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.794755,94560541,3092.0
-OLTIPRAZ,Cc1c(-c2cnccn2)ssc1=S,1.2904,94581216,47318.0
-BRD-K85823290,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,0.970924416,94586472,54644147.0
-BRD-K33196432,O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,0.651098063,94595805,3755471.0
-ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.913405,94645383,259632.0
-OZAGREL HYDROCHLORIDE,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.15985,94789836,4646.0
-"BETAMETHASONE 17,21-DIPROPIONATE",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,1.05835,94918725,6708733.0
-PASINIAZID,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,0.962595,94957125,16367.0
-MELIBIOSE,OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,1.2311,94966076,11458.0
-METHYL 6-HYDROXYANGOLENSATE,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@@]21C,1.12975,95036534,6708540.0
-BRD-K66951497,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O,0.864500979,95106882,54629030.0
-BRD-K19483680,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)cc2)cc1,0.972945356,95239406,23834938.0
-BRD-K21546432,CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.950303087,95240932,54640767.0
-BRD-K09603702,Cc1ccc(/C=N/N(C)C2=NCCN2)o1,0.997481096,95424973,4063100.0
-CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626,6197.0
-BRD-A62428486,C[C@@H](O)[C@@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,0.95946713,95516541,135509079.0
-BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,1.30708762,95599554,54624746.0
-POMIFERIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,1.031585,95616282,4871.0
-VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,1.3226,95777620,135398741.0
-BRD-K83812271,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1,0.913759574,95814216,54626546.0
-CAPREOMYCIN SULFATE [4mM],N=C1NCCC(C2NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O,0.88009,95822662,14975.0
-GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0717,95991215,441140.0
-BRD-K03860263,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NC2CC2)[C@@H]1c1ccc(CO)cc1,0.779333028,96114238,23747903.0
-BRD-A83321703,C/C1=C/[C@@]23O[C@@]2(C[C@H](C)[C@H]3O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)[C@H](O)[C@@H]2C([C@H](O)[C@@H]1O)C2(C)C,1.129882328,96174048,
-BRD-K77291598,S=C1NCN(CCc2ccccc2)CN1,0.895953686,96428843,738558.0
-BRD-K85975135,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.027186441,96554752,
-PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754,122130453.0
-BRD-K16575751,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,0.882612302,96635947,23777045.0
-LECANORIC ACID,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0.923315,96649355,99613.0
-BRD-K97923783,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.961522486,96697013,54645377.0
-BRD-K00827857,Nc1nc(-c2ccccc2)cc[n+]1[O-],1.121942767,96705673,
-BRD-K48476382,CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,1.039855309,96715498,54644687.0
-BRD-K20601657,COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc2oc(C(C)=O)c(C(=O)OC)c2C(=O)OC)nn1,0.837036428,96716089,23892274.0
-BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723,2867700.0
-BRD-K51640585,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1,0.966799903,97029722,54660028.0
-BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069,3779981.0
-PREDNISOLONE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,1.00199,97179283,5702106.0
-BRD-K40186376,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.962118131,97515795,54643052.0
-BRD-K07991404,COc1ccccc1CNS(C)(=O)=O,0.928557245,97669674,669029.0
-BRD-K72413346,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O,1.038618358,97744062,54621656.0
-CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.99687,97962227,12451863.0
-BRD-K35615823,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,1.123998334,98009368,54618189.0
-BRD-A97068684,CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21,0.930951865,98096937,712487.0
-BRD-K82387512,CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.053964216,98140319,54641254.0
-CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+],0.95418,98153371,23675321.0
-ENTECAVIR MONOHYDRATE,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO.O,1.03044,98190253,135526609.0
-RESVERATROL,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,1.17625,98215629,5056.0
-PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl,1.1776,98223353,9373.0
-BRD-K57812862,Cn1c(=O)[nH]c2nc[nH]c2c1=O,1.038122775,98385148,80220.0
-BRD-K21357089,CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,0.922762211,98500397,60182813.0
-BRD-K57369544,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1,0.935957315,98505658,
-BRD-K89965802,Cc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,0.959315926,98656927,23747921.0
-BRD-K80667451,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.915553074,98676848,54641600.0
-BRD-K47386241,CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1,0.89386818,98864144,2979865.0
-DOCUSATE SODIUM,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],1.136895,98960802,23673837.0
-BRD-K70332489,COc1ccc(C2(CN)CCOCC2)cc1,0.946418444,99181677,931713.0
-BRD-K35643416,NCC[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.926205818,99328737,54641597.0
-BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672,54657660.0
-AKLOMIDE,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.0497,99390948,2075.0
-BRD-K10098301,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1,0.815215706,99404481,54618715.0
-SURAMIN HEXASODIUM,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],1.29675,99421124,5360.0
-BRD-K37593279,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)CC1,0.929151075,99474782,54660058.0
-SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.824665,99516582,216457.0
-CIMICIFUGOSIDE H1,C[C@H](CC(=O)C1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C,0.989715,99682565,45934195.0
+Name,SMILES,Mean,id
+BRD-K53797291,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908936353,10022636
+BRD-A28152839,NC[C@H](c1ccco1)N1CCCCCC1,0.882449073,10030376
+RETINYL ACETATE,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.96525,10034901
+BRD-K08390999,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.91741534,10054992
+BRD-K35260788,CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1,0.918583145,10073997
+BRD-K10532574,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O,0.843304982,10077320
+BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154
+FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.10255,10118816
+BRD-K93812437,CC(C)CSc1ncnc2scc(-c3ccccc3)c12,0.920372946,10123403
+FLUNARIZINE HYDROCHLORIDE,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,1.1277,10128636
+BRD-K98120803,O=c1[nH][nH]c(=S)n1C1CC1,0.821173326,10128916
+BRD-K14444135,CCc1c(C)[nH]c(=S)c(C#N)c1C,1.101745346,10135214
+TROCLOSENE SODIUM,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[Na+],1.06905,10139174
+FLUNISOLIDE,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1,0.988545,10152717
+BRD-K27341164,CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21,1.053935365,10156337
+BRD-K81861378,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.937804008,10166109
+BRD-A44050796,CCCC12CN3CC(CCC)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O,1.004943319,10177668
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+AMIKACIN HYDRATE,NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)C1O.O,0.160165,10243326
+BRD-K65706024,CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12,1.06730056,10251454
+ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.978645,10256550
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+ETHYL PARABEN,CCOC(=O)c1ccc(O)cc1,1.1304,10568621
+BRD-K06469010,COC(=O)[C@@H](N)Cc1ccc(-n2cc(CCC(=O)NO)nn2)cc1,0.522953374,10571857
+PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,1.2337,10587219
+BRD-K75399175,Cn1c(=O)c2c(ncn2CCCN)n(C)c1=O,0.927962706,10598047
+BRD-K54107224,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)S(C)(=O)=O,0.837588407,10600684
+BRD-A67761862,NNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,0.978114953,10607267
+BRD-A93446780,NCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1,0.96608357,10625536
+BRD-A34274278,CC(=O)N(O)CCC[C@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)[C@@H](CCCN(O)C(C)=O)NC1=O,1.119013035,10636988
+BRD-K29973433,O=C(O)CCSc1n[nH]c(=O)[nH]c1=O,1.095604742,10640273
+BRD-A54472601,Cc1nccn1C[C@H](C)C(=O)O,1.014001163,10656316
+BRD-K48590501,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,1.165804349,10657441
+BRD-K63272995,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.112592963,10670091
+BRD-K80038406,CNC(=O)C(=O)NCCc1c[nH]c2ccccc12,1.057168845,10674530
+BRD-K17113070,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1,1.004216792,10713215
+MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.984215,10723316
+BRD-K12568021,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccn1,1.008794703,10726263
+BRD-K79132604,CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CN(C)C)[C@H](CO)O1,1.037722736,10730710
+BRD-K09688062,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.965024497,10731833
+BRD-K92267229,COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.795595188,10751530
+BRD-K82004476,CC(C)(C)C(=O)Nc1ccccc1F,0.939840595,10756467
+BRD-A75771022,C[C@H]1C[C@H]2N[C@@H]3C(=O)NC(=O)N[C@H]3N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]2C[C@@H]1C,0.952615205,10761833
+BRD-K83506553,CCn1nnc2c(=S)nc[nH]c21,0.836647405,10768490
+BRD-K93051667,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,0.944459604,10775760
+BRD-K82315276,Brc1ccc(-c2ccc(C3CCCCC3)cn2)cc1,1.054944233,10779794
+BRD-K39481055,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)O2)c1,1.025116148,10785862
+TETRABENAZINE ,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.02168,10793718
+BRD-K81509470,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.005429374,10829902
+BRD-K27678716,NNC(=O)CNc1ccc2c(c1)OCO2,1.032484787,10835343
+BRD-A37378114,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1,0.896572611,10857924
+BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.95979,10859329
+BRD-K25778306,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1,1.117345483,10864245
+ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,1.28595,10865770
+BRD-K85991750,CC[n+]1oc(-c2ccccc2)cc1C,0.949775232,10872588
+BRD-K50792634,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,0.989856944,10876551
+DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,1.133285,10895963
+BRD-K52020312,Cc1ncc([N+](=O)[O-])n1CCO,0.917074366,10900011
+BRD-K30320287,Cc1ccc(S[C@]2(C(=O)NC3CC3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,0.990967369,10906691
+BRD-K62299351,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,0.90360288,10910417
+BRD-K43391255,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,0.952079823,10926469
+NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,0.97111,10947089
+BRD-K28099217,CCN1CCN(C(=O)/C=C\C(=O)O)CC1,1.074998941,10952487
+BRD-K41880142,COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.156037261,10953299
+BRD-K24077197,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,1.458684052,10956417
+BRD-A06401864,CCOC(=O)[C@H]1CC(CC2OCCO2)=NO1,1.020809494,10965375
+BRD-K59012600,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.158856084,10987003
+BRD-K94280521,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,1.065263779,11005026
+DETOMIDINE HYDROCHLORIDE,Cc1cccc(Cc2c[nH]cn2)c1C.Cl,0.84639,11012594
+BRD-K48354856,c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,1.035725406,11018192
+BRD-A43150328,C=C(C)[C@]1(O)OC(=O)C=C1OC,0.951276982,11020944
+BRD-K63299611,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,0.966801979,11028899
+BRD-K86431655,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905903879,11046065
+PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.1611,11063944
+BRD-K84710925,C=c1ccc(S(=O)(=O)N2CCCC2)cc1=C1NN=C2c3ccccc3C(C)=NN21,1.013910368,11071265
+BRD-K61122318,N#CCSc1ncnc2c1cnn2CCO,1.165646032,11074540
+BRD-K11715228,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,0.831600933,11082128
+BRD-A94381689,COC(=O)[C@H]1O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@H]3O[C@@]2(O)[C@@H](O)[C@@H]1O,1.073203725,11085223
+BRD-K04972048,COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1,0.952707291,11090555
+beta-AMYRIN,CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,0.90136,11092199
+SUBERIC ACID,O=C(O)CCCCCCC(=O)O,0.99973,11128685
+BRD-A87658493,O=C(NC[C@@H](O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.718498854,11140526
+BRD-K28910494,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1ccc(O)cc1,0.849581261,11146280
+BRD-K30756370,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,1.058390154,11149848
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+BRD-K12513087,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,0.670419563,11210127
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+CHRYSIN DIMETHYL ETHER,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,1.09518,11221748
+BRD-A58151853,Cn1cccc1[C@@H](CN)N1CCc2ccccc2C1,0.925912948,11237489
+BRD-K33509561,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.172211597,11238332
+BRD-K41736552,O=C(O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1,0.931302986,11264392
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+BRD-K11428617,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.046140786,11360587
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+"ABSCISIC ACID (cis,trans; +/-)",CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,1.08628,11383243
+BRD-A19645253,CN1CCc2cc([C@H](CN)N(C)C)ccc21,0.991048414,11383892
+BRD-K20875709,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905167075,11395468
+BRD-K80745893,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,1.01782503,11464335
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+PERINDOPRILAT,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O,1.064375,11526898
+GUANFACINE HYDROCHLORIDE,Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0.81857,11562766
+ARTEPAULIN,CC1C(=O)O[C@H]2C1CCC1(C)CCC(=O)[C@@H](C)[C@H]21,0.945835,11564088
+BRD-A28408499,C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN,0.982941071,11616796
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+MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.96885,11723572
+ITRACONAZOLE HYDROCHLORIDE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.Cl.Cl,1.39355,12363263
+BRD-K01890082,COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,1.138164247,12479119
+METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,0.94375,12597837
+METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],1.17535,12618018
+BRD-K01082603,CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.964397324,12690948
+BRD-K94936075,CC(C)(CO)NC(=O)C(=O)NC1CC1,1.042484817,12806382
+BRD-K64449381,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2,0.99837407,12894232
+ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.89844,13122042
+BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194
+BRD-K88651525,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12,0.949262237,13249348
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+BRD-A31685853,O=C(O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1,1.079723925,13476708
+BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305
+CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,0.96504,13970665
+METHYL DEOXYCHOLATE,COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,0.918775,14039487
+DILOXANIDE FUROATE,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.88792,14063087
+BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312
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+CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl,0.48934,14715171
+BRD-K25520808,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2,1.342945281,14786535
+BRD-K94520238,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.998817561,14858818
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+BRD-K21491412,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.082049431,15459492
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+BRD-K34566599,CC1=NCC[C@@H](C(=O)O)N1,1.02483494,15642314
+BRD-K19590321,CC1(C)C(=O)NCCN1C(=O)Cc1ccccc1,1.003311447,15753345
+BRD-K53415253,Cc1nnc(=O)[nH]c1NNc1ccccc1,0.745357775,15819884
+BRD-A08636822,CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)O,0.9251293,15964400
+BRD-K73771198,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@H](CO)O1,0.966489088,15968989
+BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438
+BRD-K68091240,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,1.161042225,16121056
+BRD-K95215839,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccn1,0.810663291,16148887
+BRD-A42759514,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CCl,1.062286133,16387302
+BRD-K65204698,CC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1,1.044049342,16431547
+MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.89446,16505926
+BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250
+BRD-K71131721,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,0.90140543,17070667
+EPICATECHIN MONOGALLATE,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.8893,17100743
+BRD-K45353197,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577
+METICRANE,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,1.040275,17149417
+BRD-K05280065,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.15241213,17238073
+BRD-K62166110,CCCCC1C(=O)NC(=S)NC1=O,0.800128191,17771639
+BRD-K68594563,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,1.210493794,17798575
+BUDESONIDE,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,1.02443,17817607
+BRD-K31787077,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.997381501,17913418
+BRD-K51202492,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)O2,1.043884108,18053165
+BRD-K98185425,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,1.146150031,18068053
+BRD-K91636771,NNC(=O)c1cccc(C(=O)NO)c1,0.820977634,18177065
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+METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,1.2372,18367436
+BRD-K85686863,NCCCc1nc2c(s1)CCCC2,0.988913281,18387947
+BRD-K04991559,CNc1[nH]cnc(=S)c1N,0.882849629,18437934
+DIBENZOTHIOPHENE,c1ccc2c(c1)sc1ccccc12,1.35355,18483651
+BRD-K30781623,O=C(C[C@@H]1CC=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,0.961966758,18618241
+BRD-K74115509,CC(=O)OCCn1c(=O)[nH]c(=O)c2nsnc21,0.907503231,18743074
+TETRAHYDROCORTISONE-21-ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,1.010505,18781602
+BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820
+DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.3386,18929888
+BRD-K98207907,CCOC(=O)CNC(=O)c1cc(C)on1,1.110694382,19141108
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+BRD-A32619123,COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1,1.013910336,20320435
+BRD-K64931368,NCCCCCC(=O)O,0.865781168,20440471
+SULFINPYRAZONE,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.963335,20506405
+BRD-K86845618,CCC(=O)N[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO,1.069659847,20516231
+BRD-K21337657,NCC1(c2c(F)cc(F)cc2F)CC1,1.000640866,20586360
+ACIPIMOX,Cc1cnc(C(=O)O)c[n+]1[O-],0.93823,20609180
+BRD-K45542189,CCN(CC)C(=O)N1CCN(C)CC1,1.021762999,20623291
+ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.93434,20635414
+DEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,1.039325,20891235
+BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.76524,20961843
+BRD-K62100732,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,1.08606626,21009387
+CYCLOPAMINE,CC1=C2CC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0.939555,21009469
+BRD-K66642596,Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12,0.978366283,21104351
+BRD-K35560035,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.084166347,21131629
+BRD-K49431998,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.009830966,21257705
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+BRD-K95048194,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,1.02530029,21906635
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+BRD-K94877553,O=C(O)/C=C/C(=O)NCc1ccccc1,1.172599455,23020741
+BRD-K05446261,O=C(O)c1cnc(N2CCCC2)nc1,0.972075522,23214687
+CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536
+BRD-K94726713,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.968356563,23410092
+LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-],1.00228,23789084
+BRD-A11731480,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(c3ccc(CO)cc3)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.007675258,23929564
+BRD-K71971817,NCCNC(=O)c1nc(-c2ccc(Br)o2)no1,1.017579408,23968336
+BRD-K30917364,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.73626813,24005200
+ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.976655,24031907
+BRD-K87276639,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.077594228,24076486
+BRD-K44891661,Cc1ccc(CNS(=O)(=O)N(C)C)cc1,0.912210881,24094185
+BRD-K64404108,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.997323807,24404410
+BRD-K22999390,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,1.115392151,24425884
+BRD-K81941819,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21,0.835060105,24454071
+CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.90252,24471819
+BRD-K67694126,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.992305812,24486123
+BRD-A85860691,CN1C(=O)[C@@]23C[C@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3,0.334829517,24604067
+CASANTHRANOL [cascaroside A shown],O=C1c2c(O)cc(CO)cc2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,0.93001,24604858
+BRD-K45832406,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.963296153,24699476
+BRD-A36596439,NC[C@H](c1ccco1)N1CCc2ccccc2C1,0.891449285,24803856
+BRD-K44004565,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.042352296,24819093
+BRD-K86547467,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.807037714,24850761
+BRD-A85137183,C/C=C\C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0.899837721,25017774
+BENZOIC ACID,O=C(O)c1ccccc1,0.96641,25058997
+BRD-K76980120,C=CC(=O)NC(C)(C)CCN1CCOCC1,1.132442215,25371601
+BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735
+"EPHEDRINE (1R,2S) HYDROCHLORIDE",CN[C@@H](C)[C@H](O)c1ccccc1.Cl,0.968125,25680203
+BRD-K33483665,CN(C)CC(=O)N[C@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.963327609,25685023
+BRD-K54675212,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],1.041761788,25713653
+OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.1544,25772369
+BRD-A83230984,NNC(=O)C1[C@H]2CCCC[C@@H]12,0.887117779,25799472
+CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.12495,25890910
+CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl,0.82833,25959006
+BRD-K47912611,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C,0.775227082,26163892
+BRD-K63369802,C[C@H](N)C(=O)N1CCc2ccccc2C1,1.06157023,26226154
+AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],0.926415,26292191
+BRD-K47206496,COc1ccc(COC[C@]23N=C4SCc5ccccc5CN4[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,0.889819504,26384523
+BRD-K87324699,CO[C@H]1O[C@H](COC(=O)NCCCCCC(=O)NO)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1,1.081749149,26384924
+BRD-K47426806,CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1,1.03607223,26410124
+BRD-K18245465,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.931725035,26424545
+BRD-K29920226,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.153236129,26617984
+BRD-K32831741,CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COC(=O)NCCCCCC(=O)NO)Oc1ccccc12,0.98115401,26995214
+BRD-K34546188,CS(=O)(=O)N1CCc2ccc(N)cc2C1,1.016019953,27108269
+BRD-K15217198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.982824921,27208895
+BRD-K60932633,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,0.998111787,27281548
+NIMUSTINE HYDROCHLORIDE,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.00189,27394533
+BRD-K30594474,Cn1c(N)c(C(=O)c2ccco2)c(=O)n(C)c1=O,1.012906555,27439420
+BRD-K13318275,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccc2c(c1)OCO2,1.056217359,27697380
+BRD-A08081970,O=C(O)[C@H]1CCS(=O)(=O)C1,1.125041803,27780371
+BRD-K95965191,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.013217693,27802654
+NIZATIDINE,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.955655,27804427
+BRD-K49191121,COCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0.940856553,28000024
+BRD-K48194564,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1,1.115647871,28075976
+BRD-K67339678,CSc1nc(C)cc(OCCO)n1,0.987755761,28100011
+BRD-K72950013,O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1,0.892106501,28109355
+BRD-K47030430,C(=N/c1nnc2nc[nH]n12)\c1ccco1,1.167849612,28164693
+BRD-K76892938,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.966697042,28190079
+BRD-K37258290,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.085230693,28340453
+BRD-K65899067,Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C,0.924890055,28413367
+BRD-K82169028,COC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C,0.948490013,28424662
+BRD-K11187931,CCCCC(=O)C1CCC(c2ccc(Cl)cc2)CC1,0.77238688,28474634
+ARTENIMOL,C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4,0.877905,28589579
+ABIRATERONE,C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,1.0402,28740771
+BRD-K67084725,C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1,1.279834775,29115538
+DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl,0.166695,29460056
+BENZOXIQUINE,O=C(Oc1cccc2cccnc12)c1ccccc1,0.735295,29464365
+HAEMATOPORPHYRIN,CC1=C(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,1.03788,29653259
+BRD-K16724320,Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12,1.000254797,29665433
+BRD-K48819369,Cn1nnc2cc(NC(=O)NCCO)ccc21,0.906308489,29708918
+TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.0849,29759321
+BRD-K72135511,c1ccc(N2CCNCC2)nc1,0.989379039,29801574
+BRD-K76963892,[N-]=[N+]=N,1.086730294,29987765
+BRD-A77238106,O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2,1.183718771,30086059
+BRD-A22687923,O=C1C[C@@H]2C(=O)NCCN2C(NC(=O)c2ccccc2)=N1,1.131142647,30091970
+BRD-K11207029,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F,1.075041795,30097070
+BRD-K21885970,Cc1occc1C(=O)NNC(=O)C1CC1,0.887001058,30292045
+BRD-K24351790,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.903390326,30474634
+ALTRENOGEST,C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.902395,30481200
+BRD-A05321950,Fc1ccccc1[C@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]21,1.210626937,30585234
+FELBINAC,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.924335,30718252
+BRD-K75549340,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,1.040331248,30719937
+BRD-K73471979,CC(=O)NCCOCCOCC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O,1.000637696,30796022
+BRD-K24685420,Cn1c(=O)c2c(NCCO)ccnc2n(C)c1=O,0.907901301,30798741
+BRD-K94157612,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.893944298,30862643
+BRD-K86062480,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.94521271,30866539
+"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)O[C@@H]1CC2C(C)(C)C=CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,0.981655,30962989
+BRD-K30813859,[N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,1.13636971,30984308
+BRD-K28110027,COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@@H]2C)cc1,1.382764377,31119455
+BRD-K70379342,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.04029449,31198768
+GARDENIN B,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,1.00291,31241979
+PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O,0.995135,31252634
+BRD-K12931872,Cc1ccc2c(CCN)c(C)n(C)c2c1,0.997139561,31375191
+VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],1.4435,31475358
+BRD-A57900429,CN1CCc2cc3c(cc2[C@@H]1O)OCO3,1.137844667,31479298
+BRD-K24676583,C#CCn1c(=O)c2c(OC)ccnc2n(C)c1=O,1.138905289,31490328
+CANAVANINE,N=C(N)NOCC[C@H](N)C(=O)O,0.86354,31547746
+BRD-K45619323,O=C(O)CCc1nnc2ccc(Cl)nn12,1.013755151,31809885
+"1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN",CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@@]2(C)[C@@H](O)C[C@H]1O,1.2117,31923661
+TOLONIUM CHLORIDE,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.56985,31985703
+CONESSINE,C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,1.17575,32047142
+BRD-K38817857,Cc1c(C(=O)O)sc2[nH]cnc(=O)c12,0.911727533,32109469
+BRD-K25787668,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,0.691573411,32138645
+ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.1547,32352002
+TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.974225,32411606
+BRD-K52116013,CC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.870687024,32445493
+BRD-K67176152,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.051708435,32661360
+HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,0.92367,32743004
+"QUERCETIN 5,7,3',4'-TETRAMETHYL ETHER",COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,0.92144,32753893
+BRD-K59087739,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,0.987005646,32797506
+BRD-K56769920,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO,1.145549081,32891349
+BRD-K16537936,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO,0.983135915,32896892
+BRD-K47460333,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C,0.993093731,33219685
+BRD-K95571983,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2,0.889038972,33267681
+BRD-K60923938,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc1OC,0.964427217,33623774
+BUTYLATED HYDROXYANISOLE,COc1ccc(O)c(C(C)(C)C)c1,1.06735,33658934
+BRD-K85971518,Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.942829828,33865640
+DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,0.979215,33905076
+HETEROPEUCENIN METHYL ETHER,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,0.857265,34013605
+BRD-K92558285,Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1,1.024207575,34019501
+BRD-K23230922,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,1.111725075,34027100
+BRD-A22875291,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,0.981681234,34066468
+BRD-K16705729,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1,0.951141695,34083109
+METACETAMOL,CC(=O)Nc1cccc(O)c1,0.868375,34096931
+MOROXYDINE HYDROCHLORIDE,Cl.N=C(N)NC(=N)N1CCOCC1,1.12955,34214709
+BRD-K64894320,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,1.059829428,34235917
+BRD-K62306043,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,1.055886647,34380273
+ACEFYLLINE,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,1.020025,34564053
+BRD-K89234646,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2,1.128655352,34576212
+BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.119225101,34686585
+BRD-A56126459,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C/C=C/[C@@H](OC(C)=O)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.267577295,34712632
+KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.95845,34735380
+BRD-K77792344,NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.014009366,34777632
+CISPLATIN,Cl[Pt]Cl.N.N,0.90445,35185338
+HYDROQUINONE,Oc1ccc(O)cc1,0.91816,35214314
+DIPYROCETYL,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,1.066125,35385801
+BRD-K98826935,O=C(NCCO)c1cc2ccccc2oc1=O,0.908501407,35388968
+BRD-K85678979,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1,0.857770296,35483746
+EPICATECHIN,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,1.05775,35486010
+ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.97101,35916771
+BRD-K91061807,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1,1.155987642,35975370
+BRD-K41273972,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C,0.917115463,36000406
+BRD-K32885857,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CC2,1.001650059,36002192
+BRD-K36849234,COc1nc(=NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)[nH]1,0.935641509,36187652
+SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.162705,36222229
+VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,1.06635,36513507
+BRD-K26202052,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2,1.022449087,36515720
+BRD-K45796009,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,0.861025404,36714122
+BRD-K67361080,CN(C)Cc1nc(=O)c2ccccc2[nH]1,0.879629058,37007919
+LUPININE,OC[C@@H]1CCCN2CCCC[C@H]12,0.987405,37029870
+BRD-K37368082,CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.993032026,37306622
+BRD-K94271937,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.780444049,37361662
+DOXORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1,0.969735,37520383
+BRD-K71814739,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1,1.081642328,37594305
+BRD-A43076080,C[C@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@H]2O1,1.082159702,37670643
+BRD-K99117621,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,1.181077771,37687048
+BRD-K90600731,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21,1.04497022,37693545
+BRD-K93983903,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1,0.998999874,37701149
+BRD-K01197265,Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1,1.141286359,37708926
+NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0.467415,37720163
+BRD-K90375190,O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.752507382,37768283
+BRD-K81587840,CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C,1.052759129,37784540
+BRD-K87361629,COC(=O)c1ccccc1N(C)S(C)(=O)=O,0.904544745,37976685
+4-METHOXYCHALCONE,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,0.89147,37995730
+BRD-K05856152,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,0.886502583,38059773
+BRD-K85411847,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.125180084,38067973
+BRD-K21268714,CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0.928325079,38209926
+BRD-K45490545,Cc1ccc(S(=O)(=O)c2c[nH]c(=O)[nH]2)cc1,0.946660615,38386497
+BRD-K64599568,Nc1ncnc2c1ncn2CCN1CCOCC1,1.048963572,38419385
+BRD-K44143521,CCCNC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(CO)cc1I,1.103659993,38471779
+BRD-K95193632,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.08058446,38828464
+BRD-K08760804,Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1,0.91109814,38864507
+BRD-K87278956,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1,1.219521212,39193678
+BRD-K21629388,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1,0.776934166,39477975
+BRD-K25791914,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.981465376,39576480
+BRD-K59076939,NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.997563582,39825410
+BRD-K46337260,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1,0.861739235,40027680
+BRD-K85819343,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1,0.939222604,40104775
+BRD-K92036763,CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@H]1CO,1.166088068,40180807
+CARAPIN,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.99171,40191677
+BRD-K59827514,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.016285512,40255606
+EUGENOL,C=CCc1ccc(O)c(OC)c1,0.683205,40638586
+FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.99864,40671796
+BRD-K31493979,CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.96359205,41017767
+BRD-A21131461,C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@@H](O)[C@H](O)[C@@H]1O,0.979053768,41069098
+BRD-K74524672,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.936760962,41180711
+DEHYDROVARIABILIN,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,1.0406,41189161
+MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.09255,41233420
+BRD-A48531970,N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1,0.849121826,41246915
+DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491
+ACECAINIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,1.20859,41398678
+BRD-K94956887,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,1.059703208,41435039
+BRD-K38545029,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1,0.890615496,41452017
+BRD-K47247155,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0.730678272,41529327
+CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020
+BRD-K12547353,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.948972963,41740533
+BRD-K64497770,CC(C)NC(=O)N[C@H]1CC[C@@H](CCN)O[C@H]1CO,1.051020764,42113394
+BRD-K44908610,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.014968218,42156521
+GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.845215,42167557
+BRD-K47939769,CC(=C/C(=O)O)/C=C/c1ccccc1,0.900461999,42179287
+NARINGENIN,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.986405,42416194
+BRD-K16612454,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ncsc3c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.00794076,42449050
+BRD-A60354157,C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1,1.07801535,42569637
+BRD-K37962444,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,0.901166081,42620944
+BRD-K29667133,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2,1.004655826,42699310
+BRD-K77986266,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.944698225,42775117
+ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,1.18995,43120955
+BRD-K86265822,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.064314006,43193999
+BRD-K23080931,NC(=O)CCN1C(=O)c2ccccc2C1=O,1.05535032,43303742
+MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1.1107,43576023
+BRD-K02766889,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,0.974363522,43599183
+BRD-K93635251,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O,0.928821543,43652042
+BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],0.936365,43690751
+BEXAROTENE,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,1.04815,43735557
+BRD-K80059960,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2,0.937203733,44131801
+BRD-K44553043,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3ccc(O)cc3)N2C1=O,1.036611401,44164694
+DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0.90525,44284876
+BRD-K09587429,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.017227815,44311473
+BRD-K09004677,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.249046694,44528555
+BRD-K18558478,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.139297476,44577876
+MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.912275,44649404
+VANILLIN,COc1cc(C=O)ccc1O,0.8458,44748513
+SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O,0.956765,44789793
+BRD-A46106368,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.998408823,44867899
+BRD-A71509333,O=C(O)[C@H]1NC(=O)[C@@H]1Cc1ccccc1,1.082860602,44881794
+BRD-K93845486,CCC(=O)Nc1nc(C(=O)NC)cs1,1.00645155,45391115
+BRD-K99455613,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,1.051824127,45401471
+BRD-K51847055,c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1,1.097315573,45547532
+BRD-K57719819,COc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21,1.102433977,45701816
+BRD-K24440615,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)cc1,0.973702743,45743322
+BRD-K14896981,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,0.960239729,45845010
+BRD-K64864402,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1,0.718383643,45875459
+TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,0.171255,45959224
+CICLOPIROX OLAMINE,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.15749,46309097
+BRD-K85168089,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,1.506917014,46323573
+BRD-K73545881,O=C(O)CCc1nc2ccccc2[nH]c1=O,0.87532067,46390418
+BRD-K71518993,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,1.158239386,46404124
+BRD-K98667996,CCCN1CCCc2cc(CCN)ccc21,0.931685375,46427682
+SULFACHLORPYRIDAZINE,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.98176,46560583
+BRD-K05659115,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,1.053512225,46707249
+BRD-K53233082,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,0.89923635,46826322
+BRD-K62220055,CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1,1.071472717,46851671
+BRD-K58652554,Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,0.979451651,46865158
+BRD-K66168354,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.974619155,46892958
+BRD-K42933504,O=C(CCCCCNC(=O)OC[C@]12N=C3SCc4ccccc4CN3[C@H](c3ccccc3O1)[C@H]2COC(=O)c1ccccc1)NO,0.921424668,46905713
+NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746
+BRD-K24383920,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,1.037098187,47008897
+BRD-K30172718,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,1.026752496,47170564
+BRD-K28369096,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)N1CCCCC1,1.151729928,47277645
+BRD-K64284252,CN(C)c1nc(SCC(N)=O)nc(N(C)C)n1,0.915699764,47378578
+BRD-A64290322,CC=CC[C@H](C)[C@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C,0.79199151,47475277
+BRD-K83849126,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.957258039,47538055
+4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.14325,47807370
+CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+],1.042545,47988938
+BRD-K39732687,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,1.026556723,48003201
+BRD-K79615119,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1,0.951490519,48182225
+BRD-K19288948,Cc1ccc(C(=O)Oc2ccc(/C=N/c3cccs3)cc2)cc1,0.922216744,48205177
+HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758
+BRD-K65478128,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5CCCCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,0.859759696,48737330
+BRD-K36074653,O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.025836511,48809315
+BRD-K41784145,CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.008608296,48964878
+BRD-A60591946,CC(CN)(Cc1ccccc1Cl)C(=O)O,1.014458743,49080330
+BRD-K63842324,Cn1nccc1NC(=O)COCC(=O)O,0.94928661,49143362
+BRD-K28145294,COCC(=O)Nc1ccc2c(c1)CC(=O)N2C,1.078924633,49186500
+ARSENIC TRIOXIDE DIETHANOLAMINE SALT,NCCO.NCCO.O[AsH]O[AsH]O,1.10585,49266146
+BRD-K01826526,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.370477091,49435992
+BRD-K39088484,C[C@@H]1COC(=O)N1,1.035850133,49474939
+PYRITINOL,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,1.1116,49512241
+BRD-K58511747,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.974746031,49630613
+NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1.05815,49680616
+BRD-K11851643,O=c1occ(CO)c(O)c1CN1CCCCC1,1.006937176,49791961
+BRD-K49371319,CC(C)(C)c1csc(-c2ccc(-c3cccs3)s2)n1,0.974682078,49824132
+BRD-K20971343,C#Cc1ccc(C(=O)NO)s1,0.870623926,49847919
+BRD-K88034152,Nc1ccc2c(c1)CNCC2,0.957568704,50142784
+LACITOL,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.93834,50151379
+BRD-K06210436,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O,0.662356223,50159836
+BRD-K18626002,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12,0.943331139,50187960
+WILFORLIDE A,CC1(C)[C@@H](O)CC[C@]2(C)C3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0.97911,50246654
+IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.983615,50359846
+BRD-K90170704,COC(=O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1,1.030163779,50664955
+METHIONINE (L),CSCC[C@H](N)C(=O)O,0.86286,50708337
+BRD-K54522474,NC1(CC(=O)O)CCN(Cc2ccccc2)CC1,0.944958156,50921265
+BRD-K88299200,C=CC[n+]1ccccc1/C=N/O,1.017245259,50980319
+SERINE (L),N[C@@H](CO)C(=O)O,1.0536,51055148
+BRD-K05959124,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.073711676,51110125
+NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.89527,51112026
+BRD-K76724902,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2,1.027727395,51329857
+BRD-K94768053,Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl,0.939972717,51405649
+MEPHENESIN,Cc1ccccc1OCC(O)CO,1.06805,51500824
+CEFTEZOLE,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,0.67214,51568091
+BRD-A52394261,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,1.006920409,51621244
+BRD-K96700333,CCCc1cc(=O)nc(SCC(N)=O)[nH]1,0.86443663,51632305
+BRD-K24533701,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.857956798,51695554
+BRD-K57336887,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,0.928873746,51874575
+BRD-K34927175,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.129141504,52265100
+BRD-K20925873,CN(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,1.19204368,52321578
+BRD-K21012065,NS(=O)(=O)c1ncn(Cc2ccccc2)n1,0.8047468,52558542
+BRD-K98822773,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,0.743913692,52596742
+BRD-K68020597,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc2c(c1)OCCO2,1.20606115,52801348
+BRD-K83623013,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO,0.929290222,52962946
+PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,0.98008,53029295
+BRD-K74625806,COCCNC(=O)c1cn(C)nc1OC,1.087166284,53135410
+BRD-K81121951,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1,1.052478714,53150874
+BRD-K68626491,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0.947797221,53200325
+BRD-A06475750,CCOC(=O)[C@@H](N)Cc1ccccc1,0.982089752,53240429
+LACTOBIONIC ACID,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.98637,53313107
+BRD-K00331664,CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1,0.881081239,53475224
+BRD-K96585958,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,0.934244681,53561002
+BRD-K01737847,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C,1.209753003,53955073
+BRD-K26738765,CCOC(=O)c1c(C)oc(N)c1C(N)=O,1.010013166,54582290
+BRD-K86312916,C[C@@H]1COCS(=O)(=O)N1,1.211076855,54635363
+DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],0.99518,54659231
+BRD-K59442558,CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,1.040895064,54681518
+BRD-K37825178,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.037847437,54726114
+BRD-K11724909,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.918861023,54778523
+BRD-A01606679,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O,0.990421605,54848611
+BRD-K31276066,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905391071,54908507
+PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O,0.223315,54934725
+PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.969025,55108940
+BRD-K69957116,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,0.957038882,55119077
+BRD-A92924802,C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]3(C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]3(C)[C@@H]4CC[C@H]4C5=CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]43C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,0.912255026,55127957
+PHENFORMIN HYDROCHLORIDE,Cl.N=C(N)NC(=N)NCCc1ccccc1,0.93432,55197526
+RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.1551,55244835
+LUPEOL,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,0.961295,55332434
+BRONOPOL,O=[N+]([O-])C(Br)(CO)CO,0.149415,55625421
+BRD-K46010162,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.024568983,55679965
+BRD-K36969140,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.574504497,55680822
+BRD-K84024786,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.95545506,55690195
+BRD-K43661632,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.254370767,55941293
+BRD-A25516658,O=C1NC(=O)[C@@H](c2ccccc2)N1,0.890237597,55958880
+BRD-K77989909,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.936617584,56163219
+PENTYLENETETRAZOL,C1CCc2nnnn2CC1,0.947315,56255774
+BRD-K52309792,COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2,1.097021611,56341404
+KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.880595,56362568
+AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,1.031465,56455037
+BRD-K53114651,Nc1nc2nn[nH]c2c(=O)[nH]1,1.015031074,56461442
+BRD-K37830723,Cc1cc(OC(=O)N(C)C)cc(=O)n1C,1.032551896,56501540
+4-METHYLIMIDAZOLE,Cc1c[nH]cn1,0.898165,56616750
+BRD-K05239279,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccn1,1.082496772,56635113
+CLOFOCTOL,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,1.62445,56824688
+LUPEOL ACETATE,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12,0.908565,56879967
+PROPRANOLOL HYDROCHLORIDE (+/-),CC(C)NCC(O)COc1cccc2ccccc12.Cl,0.67007,56908856
+BRD-K49310131,N#CCN(CC#N)C(=O)c1ccco1,0.862016595,56962947
+VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.031835,57098901
+BRD-K12151048,CN(C)/C=C/C(=S)c1cccs1,0.980094082,57252300
+DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl,0.56234,57294144
+BRD-K72383721,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@@H]1c1ccc(CO)cc1,0.915068119,57317669
+BRD-K81597381,CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,1.029617639,57334805
+BRD-K59125435,OCCNC(=S)c1ccccc1,1.147611814,57543900
+BRD-K28207830,COc1cccc2ccc(Cl)nc12,0.93172856,57727323
+BRD-K17344836,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.061681414,57788626
+BRD-K35444428,CC(C)(C)OC(=O)NCc1nnc(N)[nH]1,0.958028629,57876566
+BRD-K87934876,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,1.026024808,57962807
+ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.997585,58006559
+BRD-K54779566,O=c1[nH]nc(Br)c(=O)[nH]1,1.000692772,58019180
+CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.16026,58036391
+FLUOROMETHOLONE,CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.87564,58215618
+FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.98714,58248513
+BRD-A03877259,CC(C)(CO)NC(=S)NC[C@H]1CCCO1,1.161166096,58360158
+BRD-K67923220,COc1ccc(-c2nc(-c3ccc(C)cc3C)cs2)cc1,0.984879274,58387452
+BRD-K58528081,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\C,0.991605499,58454649
+RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.01794,58567021
+BRD-K56049801,COC(CNC1=Nc2ncccc2OC1)OC,0.945890211,58605289
+BRD-K09736664,CC(=O)N1CSC[C@H]1C(=O)O,0.964277121,58663092
+ACETYLCARNITINE,CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-],1.121965,58719504
+BRD-K30113303,CO[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO,0.749115653,58963771
+NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.809575,59038974
+BRD-K74871326,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4c3CCCC4)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,1.114212739,59151613
+BRD-K46488010,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,1.067327054,59207262
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+BRD-K99471787,N#Cc1cnc2c(C(N)=O)cnn2c1N,1.04248761,59307213
+BRD-K06763716,CC/C(=C\c1ccccc1)C(=O)O,1.017256759,59371962
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+BRD-K49137954,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,1.077800961,59570448
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+BRD-K37951462,C=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O,0.919775113,59732278
+BRD-M27263364,CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO,0.926180097,59802045
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+BRD-A88437782,c1ccc2c([C@@H]3CCCN3)cccc2c1,0.944166104,59922533
+BRD-K73442516,C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.922656246,60363977
+BRD-K94831826,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C,1.04921082,60599104
+VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,1.2241,60645398
+BRD-K19147816,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2,0.850799329,60765550
+BRD-K27148482,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.851606102,60840846
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+BRD-K74550836,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCCc1cscn1,1.087118883,60956474
+BRD-K90900628,NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,1.011316265,61021505
+ALISKIREN HEMIFUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O,0.87051,61090872
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+ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.898055,61989543
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+BRD-K46017740,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,0.909644704,62134505
+BRD-K81117311,OCCNC(=S)Nc1ccccc1,1.035274079,62225653
+BRD-K38165211,CCOC(=O)CC1(C)NNC(=S)NN1,0.947173726,62283756
+CYCLOSERINE (L),N[C@H]1CONC1=O,0.932675,62303598
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+BRD-K74271358,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1cccc(N3C(=O)c4cccc5cccc3c45)c1)c1ccccc12,1.222779543,62421521
+BRD-K90294313,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,1.137803516,62438211
+BRD-K81572902,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.186383968,62471045
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+BRD-K75416754,COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.115671763,62532851
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+TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.561275,62995719
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+NORETHYNODREL,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,1.0416,63171864
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+BRD-K19008694,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,0.859422884,63325256
+BRD-K23435071,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.899016899,63384439
+BRD-K11900042,Cc1cc(=O)[nH]c(=S)[nH]1,1.156005281,63459109
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+BRD-K46161579,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.994102622,63961251
+BRD-K55096910,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,1.128984341,64173014
+BRD-K02757264,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.750141976,64203919
+BRD-K74336031,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,1.043341201,64225344
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+DEXAMETHASONE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.1306,64909518
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+BRD-K97596373,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,0.970433434,65135515
+BRD-K45522542,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(N(C=O)c3ccccc3)c1)c1ccccc12,0.897903683,65393651
+BRD-K77053168,CN(c1c[nH]c(=O)[nH]c1=O)C1CCCCC1,0.982034507,65409299
+BRD-K61230716,[O-][NH2+][O-],0.872591187,65490101
+BRD-K13543055,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2,0.916532669,65522874
+PROCODAZOLE,O=C(O)CCc1nc2ccccc2[nH]1,1.23685,65693119
+BRD-K68527008,CN(C)CCNC(=O)c1ccccn1,0.974121526,65900702
+BRD-K72219455,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1,1.047884811,65976683
+BRD-K81648881,NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1,0.886672762,66011235
+BRD-K72575324,O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1.043876919,66076628
+BRD-K34730807,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0.907294859,66089511
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+BRD-K59018921,Cn1c(CC#N)n[nH]c1=S,1.027337394,66133465
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+MUNDOSERONE,COc1ccc2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O,0.94483,66260993
+THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,0.90072,66403252
+BRD-K77033949,NNC(=S)NCc1ccc(F)cc1,1.062470253,66485121
+BRD-K57673772,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,1.205355995,66681722
+ACETYL HYMETOCHROME,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0.894105,66727207
+BRD-K91874116,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.009780333,66749871
+BRD-K34839838,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1,0.826738452,66750060
+RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,1.091565,66840665
+BRD-K23763706,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,1.167159599,66879184
+BRD-K48922193,NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1,1.036592635,66916827
+ZOMEPIRAC SODIUM,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,1.02707,66942309
+BRD-K04615352,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,0.983496667,67043981
+BRD-K69783437,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1,1.065722737,67133975
+ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.19465,67495633
+BRD-K79982586,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F,1.068747363,67581074
+TANGERITIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,1.24525,67701920
+SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.82812,67742109
+BRD-K07482874,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.114229752,67907735
+BRD-K83910751,Cn1c(=O)n(C)c2cc(CN)ccc21,1.065824081,67933021
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+BRD-K14249891,CS(=O)(=O)c1ccccc1CC(=O)O,1.011906856,68265204
+BRD-K12630395,Cc1nccc2c1[nH]c1ccccc12,0.531537647,68441763
+KATACINE,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,1.00302,68465646
+CLOSANTEL,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1.4091,68502508
+BRD-K45270227,O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.11653238,68555377
+BRD-K66437238,CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,1.037071509,68564029
+FURALTADONE,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,0.96914,68580200
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+BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.011946891,82715685
+BRD-K82083860,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1,0.963540857,82738101
+BRD-K14211658,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0.77793347,82810334
+SOLASODINE,C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CN2,1.068,82843971
+DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C.O.O.O,1.29165,82936603
+TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.76032,83013774
+BRD-K43714262,CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,0.988573681,83069141
+BRD-K89167267,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1,1.07699074,83130162
+BRD-K60248121,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1,1.249868345,83143016
+BRD-A34245668,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O,1.009777555,83331655
+BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],0.94344,83386829
+BRD-K12072424,O=[N+]([O-])c1ccc(/C=C/CN(C/C=C/c2ccc([N+](=O)[O-])cc2)CCNS(=O)(=O)c2cccc3cnccc23)cc1,0.842143218,83530996
+BRD-K19248680,CCOC(=O)CNc1nnc(N)[nH]1,1.173349156,83547214
+BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.916715,83611884
+BRD-K73379065,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C,0.896692952,83982043
+BRD-K28105726,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,1.043525982,84112589
+ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.91931,84192884
+BRD-A05919751,NC[C@H](c1ccncc1)c1ccc[nH]1,0.90767951,84303041
+BRD-K59990876,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.026996385,84330805
+BRD-K63415793,O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.111443281,84420781
+BRD-K46029519,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.925706717,84542438
+TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.15755,84632098
+BRD-K20248119,CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.922620682,84772460
+BRD-K96758818,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,0.966734,84787275
+BRD-K80653365,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.904088966,85122963
+BRD-K18102428,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,0.830191294,85123708
+BRD-K08948558,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,0.997114441,85150850
+BRD-K46685880,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.962845377,85454270
+BRD-K56902649,C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,1.216451899,85537105
+CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.94022,85860394
+WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1.1296,85950594
+ACEDAPSONE,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1.120475,86123539
+BRD-A66661696,COC(=O)[C@H]1CNCCN1c1ccccc1,1.142824144,86493908
+BRD-K01651303,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,0.811831887,86532270
+BRD-K62229896,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.049950175,86574339
+BRD-K95242391,CSc1nn(C)c2cnn(C)c(=O)c12,1.054543324,86632069
+BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785
+COTARNINE CHLORIDE,COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],1.11285,86812665
+QUERCITRIN,CC1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0.891315,86871343
+BRD-A58026747,Cc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CN)C3)n2)s1,0.863203753,86915838
+BRD-K59515046,CN1CCC[C@H]1CO,0.869789637,86952780
+BRD-K22127577,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,0.294522477,86970951
+BRD-K11674985,Nc1nonc1C(=O)NCc1ccco1,0.848548839,86989596
+TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.84515,87171484
+BRD-K42310402,c1cc(-c2nn[nH]n2)ccc1OCc1nn[nH]n1,0.852836928,87270917
+BRD-K39017644,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1,1.189776349,87312132
+BRD-K59057282,CC(C)n1c(=S)[nH]c2ccccc21,0.96870537,87467168
+BRD-K21307471,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,0.870687054,87714498
+FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,1.03299,87741486
+BLEOMYCIN (bleomycin B2 shown),CC[C@@H]1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)[C@@H](C)[C@@H]1C.O=S(=O)(O)O.O=S(=O)(O)O,0.166515,87824117
+BRD-K70427277,N=C(N)Nc1nc(=O)c2ccccc2[nH]1,0.941344399,87852916
+BRD-A97467910,OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,0.964907698,87859104
+GLIQUIDONE,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.11415,87880235
+BRD-K66970035,Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,0.793635518,87981542
+BRD-K65399214,C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.953564666,87997165
+BRD-K37908742,CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3,0.124505685,88256196
+BRD-K88291930,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.038007701,88604252
+OCTODRINE,CC(C)CCCC(C)N,1.00396,88730849
+XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,0.963775,88733285
+BRD-K58661506,C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2,0.994146678,88737301
+BRD-K60714814,O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O,0.985289004,88927825
+PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.803975,89120587
+BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.2612,89264815
+BRD-K54836627,CCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C,0.959761691,89340135
+MATRINE,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34,0.95498,89357070
+BRD-K53291151,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1,1.004325126,89368445
+PIRIBEDIL HYDROCHLORIDE,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.88897,89467422
+CEFUROXIME AXETIL,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,0.99698,89802333
+BRD-K48175069,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,1.047699206,89802642
+BRD-K07017652,[N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,1.111541231,89803466
+BRD-K79219702,CCNc1nc2nonc2nc1NCC,1.070920782,89879775
+7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.06195,89935338
+BRD-A11620549,Nn1c([C@@H](O)c2ccccc2)n[nH]c1=S,0.951755347,89997722
+DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.072025,90002084
+BRD-K70973098,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)COC)ccc3O[C@H]2[C@@H](CO)O1,1.053994223,90022613
+BRD-K84723303,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.992739343,90223257
+GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.931505,90308719
+BRD-K34291222,Nc1ncnc2nc(N3CCOCC3)ncc12,0.952171498,90328024
+BRD-K39702739,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,0.9684245,90372882
+BRD-K45583961,c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1,0.892584659,90419097
+BRD-K44029733,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.961140548,90444740
+BRD-K15434743,CCn1nnc(NC(=O)Cc2ccccc2)n1,0.983159343,90557578
+BRD-K00262667,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.949121342,90636312
+BRD-K77080745,CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,1.06174194,90677831
+QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.94358,90816150
+BRD-K16423570,COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.938710467,90823112
+ACARBOSE,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.96051,91372054
+BRD-K45577860,O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,1.049958185,91388050
+BRD-K08317561,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1,0.815553495,91473107
+BRD-K50106778,COC[C@H]1CNN1C(=O)Nc1c(C)noc1C,0.997971994,91549585
+BRD-K82063285,CN(C)C(=O)N1CCNCC1,1.05994724,91708896
+D-(-)-FRUCTOSE ,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,1.0968,91747862
+INOSITOL,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.97971,91786207
+BRD-A56391917,COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O,1.087996949,91828853
+BRD-K50246663,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1,0.745629388,91881348
+EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,1.16515,91916710
+BRD-K79345052,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1,1.091811881,92085590
+METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.1271,92312435
+BRD-K33526098,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,0.900360209,92365284
+LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.98616,92858096
+NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.303,93424520
+BRD-K37993183,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.01387304,93473075
+BRD-K97686074,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1,0.991725614,93634014
+BRD-K85485146,N#C/C(=N\O)C(=O)c1ccco1,0.965690095,93655749
+ROLIPRAM,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.01245,93722697
+BRD-K39966487,CC(=O)Nc1c(O)[nH]c(SCC(=O)N2CCOCC2)nc1=O,1.076617661,93811043
+SALIDROSIDE,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.835265,93908974
+BRD-K27641919,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.174623555,94062051
+BRD-K23677407,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,1.055337017,94278410
+METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.12572,94322130
+CEDRELONE,CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,1.27125,94414319
+BRD-K52184420,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.169014668,94475860
+ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.913405,94645383
+PASINIAZID,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,0.962595,94957125
+DANAZOL,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,1.11905,95280717
+BRD-K72355130,Cc1cccc(N(CC(=O)O)CC(=O)O)c1,1.026094659,95280850
+BRD-A22128695,CC[C@@]1(C)OC(=O)N(C)C1=O,0.965761842,95424427
+CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626
+BRD-K22383829,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1,0.997944414,95494681
+BRD-K01229531,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)cc1,1.031591926,95573353
+BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,1.30708762,95599554
+SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,1.05085,95838380
+BACLOFEN HYDROCHLORIDE (+/-),Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,1.2292,96055930
+BRD-K88357881,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2,1.074405818,96356838
+GALANGIN TRIMETHYL ETHER,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,0.918275,96375978
+PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754
+BRD-K00827857,Nc1nc(-c2ccccc2)cc[n+]1[O-],1.121942767,96705673
+LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1,1.2751,96711135
+BRD-K86307448,O=c1nc[nH]c2n[nH]cc12,1.052549177,96742842
+BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723
+BRD-K70189337,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.988978043,96844953
+ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.863925,96861498
+BRD-K54431311,NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,1.20973051,96890034
+BRD-K89838866,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,0.840456406,96976513
+BRD-K77793424,CCC(=O)Nc1ccc(C)cc1C,0.98208188,96979219
+BRD-K20493618,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3ccc(O)cc3)N2C1=O,1.01190761,97024478
+BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069
+PREDNISOLONE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,1.00199,97179283
+KASUGAMYCIN HYDROCHLORIDE,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl,0.66186,97233564
+BRD-K78156634,COCC(=O)OCn1nnc2ccccc2c1=O,0.89341908,97491715
+BRD-K32870403,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,1.038171271,97560363
+RAFOXANIDE,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.4094,97672016
+BRD-K24908613,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1,1.008255309,97743729
+BRD-K99508742,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.15909909,97889955
+BRD-K74987780,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,0.92580331,97942480
+TUBOCURARINE CHLORIDE PENTAHYDRATE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],1.1363,97946538
+CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.99687,97962227
+BRD-K12479538,O=C1NCC2(CNC2)O1,0.973832589,98047145
+BRD-A97068684,CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21,0.930951865,98096937
+BRD-K32245235,NNC(=O)c1ccc(CN2CCCCC2)o1,1.023039276,98136059
+BRD-K82387512,CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.053964216,98140319
+BRD-K43863642,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,1.001557453,98142881
+BRD-A21268821,Cc1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1,1.102834738,98214241
+BRD-K57812862,Cn1c(=O)[nH]c2nc[nH]c2c1=O,1.038122775,98385148
+BRD-K46394939,COc1nn(C)cc1-c1n[nH]c(=S)n1C,0.979086199,98396898
+BRD-K61861274,O=C1CO[C@@H](c2ccccc2)CN1,0.980526062,98450741
+BRD-K17241119,NCCN1CCN(c2ccc(F)cc2)CC1,1.025071411,98529723
+BRD-K09119156,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.927764592,98565479
+BRD-K75693278,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1,0.949923445,98600197
+BRD-K04135474,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.952340926,98605079
+BRD-K80667451,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.915553074,98676848
+BRD-K26805099,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(C)C)cc1,0.977001135,98691915
+BRD-K45419214,O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,0.983830489,98706694
+XYLOSE,O=C[C@H](O)[C@@H](O)[C@H](O)CO,1.2063,98809181
+DIACERIN,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0.930215,98893696
+BRD-K66628829,COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1,0.98163955,98922785
+BRD-K86986466,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,1.08932533,98945998
+THEOBROMINE,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.908285,99244534
+BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672
+BRD-K56762085,Cn1cc(C(=O)Nc2nn[nH]n2)c2ccccc21,0.957108958,99566714
+BRD-K16116293,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,1.073788107,99569792
+BRD-A71731641,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,1.093432692,99580563
+SPERMINE,NCCCNCCCCNCCCN,0.88508,99605331
+BRD-K38453291,O=S(=O)(NCCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12,0.980293354,99776738
+BRD-K80123852,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.89464569,99837059
+BRD-K37912617,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,0.95165075,99935182