diff --git "a/example-data/wong24-sau-tox-1000.csv" "b/example-data/wong24-sau-tox-1000.csv"
--- "a/example-data/wong24-sau-tox-1000.csv"
+++ "b/example-data/wong24-sau-tox-1000.csv"
@@ -1,1001 +1,11 @@
 Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
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-BRD-K41850265,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1ccccn1)Br,1.069972631,0.996666161,1.003074632,1.084422371,28905499,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1ccccn1,DAFKWUCSLDBUOR-ZRGWGRIASA-N,46904088.0,511.077654032,2.3849,100.04
-BRD-K74568359,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)CC1CC1)NC(=O)Nc1c(noc1C)C,0.862629036,1.024754817,1.022746383,1.010480067,29150649,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CC1)O2,RRKRQZMEMKUNGW-KCYKTTMJSA-N,44619863.0,513.2951193480001,3.426240000000001,120.17
-BRD-K75692151,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.798233902,0.97342389,0.993500623,1.052684831,29160058,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,GMPDOAWJACCWOW-DSTDORTESA-N,44501800.0,706.3166986519999,5.910400000000005,137.51000000000002
-BRD-K94373667,COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2,1.001980572,1.043268405,0.965002592,0.99910031,29214026,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@@H]2CO3)cc1,IGRBOWQNYYEHHT-UMXIMWEHSA-N,54654397.0,507.236935776,3.244400000000001,106.20000000000002
-BRD-K61480955,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C,1.219895897,0.979294587,0.98449268,1.033840787,29288417,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,BDNZOJPJXUEPBB-UETOGOEVSA-N,44504392.0,662.2385905640001,5.127520000000005,128.28
-BRD-A85242401,OC[C@H](O)[C@H]1OC(=O)C(=O)[C@@H]1O,0.855935385,1.055200344,1.02409086,1.066748967,29415028,O=C1O[C@H]([C@@H](O)CO)[C@@H](O)C1=O,KRGQEOSDQHTZMX-TXQLHFEISA-N,155903693.0,176.032087976,-2.8049999999999997,104.06
-BRD-K28294686,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.012708144,0.996646655,1.0131542,1.026405414,29552368,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,NGSMHOKAGHIENU-CDNUTCOBSA-N,44619842.0,623.4046697959999,5.463300000000006,116.26000000000002
-BRD-K74653778,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.301145632,0.955963505,1.014451989,0.981469702,29636803,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,PIPSXTOHKBCCEO-FXKJGQKXSA-N,44619826.0,702.340433452,7.416000000000009,103.37
-BRD-K71349386,OC(=O)CNC(=O)C1=CC(=O)NC(=O)N1,0.957687908,1.037166378,1.036040592,0.881763823,29713413,O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1,KXUHDDGHQOKAAP-UHFFFAOYSA-N,1202229.0,213.038570324,-2.1224,132.11999999999998
-BRD-A82474353,CN(C)[C@@H](CN)c1cccc(c1)C(F)(F)F,0.918210075,0.958200082,0.988683785,1.009328786,29719203,CN(C)[C@@H](CN)c1cccc(C(F)(F)F)c1,WSFINPCMQGMMKB-JTQLQIEISA-N,29888447.0,232.11873314,2.2668,29.26
-BRD-K09326212,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.182758967,0.968385362,0.978379607,0.894976968,29961168,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,NDCXGHFSBAYIPD-BWDKEVCWSA-N,54615439.0,690.3462491919998,5.396100000000005,137.51000000000002
-HYDROCORTISONE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.015715,0.934590102,1.006542008,1.111538849,30102518,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,JYGXADMDTFJGBT-UHFFFAOYSA-N,3640.0,362.2093240599999,1.7815999999999996,94.83
-BRD-K51978407,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc2c(c1)OCO2,0.80184934,0.987723475,1.071003618,1.073916076,30138759,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,LYCSFODXVIYFGQ-CQEVQQNYSA-N,44506377.0,694.3114976840002,5.245900000000003,167.71999999999997
-BRD-K80483202,O/N=C/c1c(cccc1Cl)Cl,0.942011047,0.918735186,0.983172316,0.678496334,30153611,O/N=C/c1c(Cl)cccc1Cl,YBSXDWIAUZOFFV-UHFFFAOYSA-N,91328.0,188.97481914,2.8015000000000008,32.59
-BRD-K86912129,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,0.94057876,1.039015023,0.975725609,1.028540309,30206620,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,PWEVSSZBHFCPGX-MPCDZSKCSA-N,44501227.0,623.1883686479999,1.8296999999999997,151.14
-BRD-K49554464,Cc1ccc(cc1)S[C@@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c1ccc(cc1I)CO)C(=O)NCC(F)(F)F,1.225977264,1.006975794,0.980753952,0.749693817,30440701,Cc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1,BLRPWRBMMBJTJO-XNMGPUDCSA-N,23919099.0,722.0534809800001,6.793920000000006,69.64
-BRD-K33745064,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)F)O2)[C@@H](C)CO,1.004741603,1.012347703,1.02171952,1.013713462,30453780,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,PHHHLRPIBKJSOW-XHNVNVPESA-N,44504905.0,564.2417841239999,2.8253000000000017,128.28
-BRD-K83875224,OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NC(=O)CN1CCOCC1,1.014818842,0.999823486,0.978244296,1.010890112,30541486,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NC1CCCCC1,DQIDKWUHVOLFRC-FGTMMUONSA-N,54640383.0,395.242021156,-0.0416999999999976,100.13
-SODIUM OXYBATE,O=C([O-])CCCO.[Na+],1.0585,1.06863769,0.979087771,0.942512804,30618975,O=C([O-])CCCO.[Na+],XYGBKMMCQDZQOZ-UHFFFAOYSA-M,23663870.0,126.029288364,-4.487199999999998,60.36
-BRD-K37303850,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2c(noc2C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,0.959890867,1.093824301,0.964555651,1.029752034,30722541,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,ORRUWQHMVWYIGC-MYCJUQKNSA-N,44487005.0,669.3349334720001,5.531840000000006,146.46999999999997
-BRD-K23574428,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.938774595,1.010902548,1.004955732,0.967417849,30870377,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,VELFPBJNKHZIMK-GOHWNWGWSA-N,44491010.0,635.2083551439999,1.6992,160.37
-BRD-K35113625,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)C)C#Cc1ccccc1,0.965405235,0.993743463,0.988965302,1.013673574,30928121,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,QNGNYQJTHDRELB-DNVFCKCGSA-N,54625661.0,506.15452868,1.7464000000000004,104.22
-BRD-K59779467,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Cn1cnnn1,1.058181459,0.980329884,0.991961672,0.999796662,30982184,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,ZPFWJEAUXLWEOK-KHCICDEESA-N,44492352.0,571.221302776,1.1610200000000004,159.84999999999997
-BRD-K32187809,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1ccccc1,0.949812617,0.992381158,0.998083735,1.025169098,30998544,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,JVBHNRJYPLIRJH-BSRJHKFKSA-N,44500353.0,539.175992396,1.5278,133.32
-BRD-A35507887,C[C@H]1CCCN(C1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C(=O)N2C,0.99367421,0.892758101,0.984607886,1.004748918,31165208,C[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,JFVFFFKVADFVBR-ZDUSSCGKSA-N,,422.162390932,0.1641000000000012,110.48000000000002
-BRD-K76231423,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.260834037,0.985515737,1.025471105,1.108150319,31229703,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,QKQHOPFIEPLIHC-WUBQMYJQSA-N,44618435.0,689.32634086,6.913900000000009,91.34
-BRD-A20079477,CCN(CC)C(=O)C1=NO[C@]2(CCNC2)C1,0.94948621,1.041423497,0.987590198,1.028401146,31502900,CCN(CC)C(=O)C1=NO[C@]2(CCNC2)C1,BFHQHRFURQSXFA-LLVKDONJSA-N,,225.147726848,0.3631999999999996,53.93000000000001
-BRD-K89026570,CCSc1nc(cc(c1C#N)C(F)(F)F)-c1ccc(cc1)C,1.047147437,1.067597384,1.014372283,0.98607178,31908517,CCSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N,YODCEZUSLPTOFG-UHFFFAOYSA-N,4535674.0,322.075154076,5.059500000000003,36.68
-BRD-K05775703,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,1.036377871,0.83245259,1.019553248,0.995658922,31910193,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,WTOYNTRHIJDKLN-NWDSAUNBSA-N,44498973.0,659.266521652,5.640400000000006,117.64
-BRD-K24494969,CC(=O)NCc1nnnn1-c1ccc(cc1)C,0.961272683,1.044912194,0.973616368,0.961955371,32086293,CC(=O)NCc1nnnn1-c1ccc(C)cc1,SRLSWVFQGPONBG-UHFFFAOYSA-N,41567057.0,231.112010036,0.6068199999999995,72.70000000000002
-BRD-K35625248,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,0.985350411,1.037988157,0.971398047,1.003110529,32356099,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,HFKGGHVJJVKTJL-FMNMDZGISA-N,54615877.0,675.3268133999999,5.022000000000005,151.79000000000002
-CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.242135,1.044628204,1.011011097,1.685360999,32439929,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,GHOSNRCGJFBJIB-UHFFFAOYSA-N,2540.0,610.253982808,6.319100000000007,143.34
-DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.014575,0.963886077,1.012860156,0.927055039,32482201,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,SVYNLIRHKQCPNE-UHFFFAOYSA-N,644021.0,273.07832696,0.2853699999999998,127.71
-BRD-K87144740,Cc1sc(c(c1CNc1ccccc1)CNc1ccccc1)C,1.154957972,1.032112778,1.008904059,0.941871445,32484197,Cc1sc(C)c(CNc2ccccc2)c1CNc1ccccc1,WOHYEOAXJCBLBD-UHFFFAOYSA-N,674328.0,322.150369704,5.589140000000003,24.06
-BRD-K27870760,CN(C)c1ccc2c(c1)C(=O)NNC2=O,1.026054655,1.051363608,0.98639963,1.067359582,32676454,CN(C)c1ccc2c(=O)[nH][nH]c(=O)c2c1,YUHXSGIOAZZWRU-UHFFFAOYSA-N,737734.0,205.085126592,0.2824000000000001,68.96000000000001
-BRD-A26548967,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)Nc1ccc(cc1)Cl,0.243158087,0.864443163,1.002312506,1.050233073,32847852,CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1,DMIUYJZQJZEJLF-CQSZACIVSA-N,715805.0,315.138992004,5.280700000000004,29.1
-BRD-K04374341,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1c(noc1C)C,1.239380078,1.000729892,1.017921161,1.028610892,33048216,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,GBQHDLVLMNTOFK-DGUDUIIESA-N,44484832.0,620.1974561119999,2.941460000000001,159.34999999999997
-APHYLLIC ACID,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,0.976705,1.232150764,0.98843714,0.910628124,33053725,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,VFENFLGNSRQELY-UHFFFAOYSA-N,390689.0,266.199428072,1.7036999999999998,52.57
-BRD-A23580389,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@H](C)CO,0.993627763,1.045356264,1.057330996,0.99785228,33370775,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,XQQMURZOSHZEKD-IKLNAOFOSA-N,,535.1810777759999,2.1964,120.27
-BRD-K41748244,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,1.034364743,1.039296048,1.072288127,1.040372005,33378080,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,WRYDICZJHGTFEJ-UDCNLSRBSA-N,44501035.0,569.284948588,3.2581000000000007,141.7
-BRD-K90203715,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.033242965,0.95123756,1.003698117,1.085427608,33494191,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,GCCSVBOOKYDYKO-LQZKXZFMSA-N,44620075.0,689.2757845959999,5.222900000000006,125.48000000000002
-PERGOLIDE MESYLATE,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.0896,0.935977083,1.019100779,1.196308332,33720050,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,UWCVGPLTGZWHGS-UHFFFAOYSA-N,21871606.0,410.1697848199999,3.775100000000002,73.4
-BRD-K18031793,CNC[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,0.995954505,0.996237757,1.047195716,0.908297857,33764779,CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,QKNVOCCOOAXREN-NJNPRVFISA-N,44485149.0,462.284220316,0.7158000000000013,103.37
-BRD-K58338479,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,0.877444832,0.963227177,1.019127345,0.966432557,33779188,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,DXJUBZMXEIHBEQ-NIUULDEKSA-N,44498602.0,690.36286456,5.995400000000007,131.06
-BRD-K43324720,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.040148556,1.017111453,1.022872694,0.954783324,33812486,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,NILCQTKEVAIMRT-PWTWFPBBSA-N,44617449.0,613.445471988,6.513000000000008,91.34
-ISOBERGAPTEN,COc1cc2occc2c2oc(=O)ccc12,1.3032,0.952588815,0.998118703,0.935214455,33896906,COc1cc2occc2c2oc(=O)ccc12,AJSPSRWWZBBIOR-UHFFFAOYSA-N,68082.0,216.042258736,2.5478000000000005,52.580000000000005
-DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.11885,0.9911385,0.982810316,0.78049584,33905076,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,UQAVIASOPREUIT-UHFFFAOYSA-N,21883196.0,506.1568903320001,4.535400000000004,55.56
-BRD-K62409031,COc1ccc(cc1OC)C(C)(C)N,0.928280822,1.1033882,0.984316575,1.045273786,33962608,COc1ccc(C(C)(C)N)cc1OC,VKDPBFJRGWKCTN-UHFFFAOYSA-N,3032233.0,195.125928784,1.8976,44.48
-BRD-K48309532,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)S(=O)(=O)c1cn(cn1)C)C(=O)Nc1ccc(cc1)F,0.909745803,1.060688598,1.014161337,0.919967711,33996455,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1,MYDXTWUTUUSQRG-XMMPIXPASA-N,60186871.0,596.221717376,3.363100000000002,121.93
-BRD-K49270697,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CC1,0.841175355,1.012204583,1.019573174,0.959085867,34026620,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,AIXLPKOKBZXXLV-DPOKWSEZSA-N,44494282.0,509.25258584,3.1159000000000017,100.57
-BRD-K95318475,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1,0.965600764,0.85985933,0.869049476,1.088251764,34048304,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,QYDRUHXYGFHOMI-DGUDUIIESA-N,44501461.0,625.123868516,5.136700000000005,99.17999999999998
-BRD-A22875291,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,0.865262219,1.022415252,1.019009436,0.929503135,34066468,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,XIMHBDOHPATAIR-IMJSIDKUSA-N,1205475.0,192.002719496,-0.7864999999999998,72.52
-BRD-K15281057,Cc1n[nH]c(c1N)C,1.222201335,0.99916222,1.043058901,1.105373745,34148458,Cc1n[nH]c(C)c1N,LNVWRBNPXCUYJI-UHFFFAOYSA-N,78931.0,111.079647288,0.6087400000000001,54.7
-BRD-K91867126,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)F)O2)[C@@H](C)CO,1.084879603,0.9278408,1.037864325,0.904072643,34395403,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,HQLUJGZXNGRCJC-NXMSCROESA-N,44202966.0,550.2261340599998,2.896400000000001,128.28
-BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.211375052,1.037815188,1.001901322,1.030245407,34686585,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,ORUZXJQMFCLFHG-GVARAGBVSA-N,,348.1896512359999,-0.934499999999999,148.68
-BRD-K70760822,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.98520598,1.000631349,1.0080142,0.985331842,34790113,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,XBFLRTYNHZZFRG-ZYGBHLQISA-N,44497765.0,615.367221668,5.795300000000007,91.34
-BRD-K96593033,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCN(C)C,0.889028312,0.979991149,0.961329383,0.983676461,34876541,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O,ZMTFHTZQACAIOW-APSVEGKFSA-N,54616287.0,664.3618190039999,2.816600000000003,146.54000000000002
-BRD-K21469449,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.81647267,0.949896721,0.9399377,1.044757086,34968462,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,ADDYGPAEOKVMMA-NSNSFMLXSA-N,44618192.0,744.2595777,5.828900000000006,155.97
-BRD-K00419559,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.939495944,0.954267633,0.894090694,1.009986473,35161088,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)O3)cc1,GQLBWDNODLMOHV-GMERYBDXSA-N,54616437.0,681.4101491,6.108800000000007,141.7
-3-AMINOPROPIONITRILE FUMARATE,N#CCCN.O=C(O)C=CC(=O)O,0.895185,1.002947741,0.992078376,0.856921393,35200973,N#CCCN.O=C(O)C=CC(=O)O,NYPGBHKJFKQTIY-UHFFFAOYSA-N,9610.0,186.0640568,-0.4294200000000006,124.41
-AMPHOTERICIN B,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,0.99986,1.051279289,0.984856387,0.8829123,35327280,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-UHFFFAOYSA-N,1972.0,923.4878498760002,0.7117000000000053,319.61
-BRD-K00179238,COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)N1CCN(C)CC1,0.931903604,1.042652811,0.969120595,0.991329393,35721828,COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,QRNOCFVGTMPGIX-QTPAZIJBSA-N,54660024.0,497.21957146000005,0.1573000000000033,108.85
-BRD-K13960684,COc1cccc(c1)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2,1.054663828,1.023776777,0.957631156,0.977919641,35833341,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1,RKECGHSSKXUWCJ-VCOUNFBDSA-N,54654074.0,535.193020276,3.396700000000002,106.20000000000002
-BRD-K86180555,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccccc1,1.189514587,0.971521659,1.017166344,0.983749693,35860005,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,WEPIMXJLENMARA-CUVVAGTFSA-N,44496162.0,605.1665705839999,3.167300000000002,133.32
-BRD-K82927098,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1)NS(=O)(=O)c1cccc(c1)OC,1.098786853,0.967361625,0.996715258,1.098707246,35958920,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,CTXMNAKEZUVJQX-DKGMKSHISA-N,54633078.0,610.246120556,3.4663000000000013,127.37
-BRD-K95563151,OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccccc1,0.963509613,0.97388488,1.002874761,1.015492533,36005680,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1,XHSOCIDTCYSAHN-FHWLQOOXSA-N,54642144.0,420.237270124,0.5551000000000018,112.16
-MANIDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1.4261,0.896995384,1.023662588,1.102811625,36144730,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,ANEBWFXPVPTEET-UHFFFAOYSA-N,4008.0,610.2791349360001,4.953000000000005,114.25
-BRD-K43903625,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.936289777,0.883144919,0.920049699,1.100640418,36228412,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,FUZWWGXSJONWBM-JVAFGIKQSA-N,44496056.0,652.248424888,6.720300000000005,94.14
-BRD-K62937277,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.078323224,0.291979897,0.877662504,0.730800922,36241097,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1,LHPQGQHPHMSMSB-BWLKTWDLSA-N,54616305.0,640.3999990159999,6.777300000000008,103.37
-BRD-K31642609,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(CC1CCCCC1)C[C@]13CCN(CC1)Cc1nccs1,0.950660849,1.020070273,1.049470433,0.997950698,36399898,COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCCC1)CC31CCN(Cc2nccs2)CC1,XKHKGEXEYHPOPX-VWLOTQADSA-N,60193741.0,508.28719752000006,5.106500000000005,53.760000000000005
-BRD-K38060656,C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,0.933835809,0.970468283,0.993610097,1.084610042,36648058,C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1,FCDOAUZTELHSSL-HXFQDRMMSA-N,44496016.0,548.393770764,3.3483000000000045,85.78999999999999
-BRD-K46913557,CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.91125549,1.004115997,0.982215717,1.031930931,36742305,CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,AVCGIXMUPLIHTE-QLFBSQMISA-N,54640070.0,354.22670543999993,-0.4557999999999975,94.14
-BRD-K70191132,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1c(noc1C)C,0.969126216,1.104965117,1.024204017,1.073908755,36762681,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,CVZIUKBPLPTJBW-NXMSCROESA-N,44499940.0,585.22571946,3.4762400000000016,154.31
-BRD-K50394363,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.957345437,0.956195815,1.056732971,1.098440044,36773847,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,DSTWYPHAQLGFBR-IGMYRTRTSA-N,54616823.0,718.2603266479999,6.239300000000007,137.51000000000002
-BRD-K51549464,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)CC1CCCCC1)O2)[C@@H](C)CO,0.944459404,1.058457496,0.988279681,1.011042437,36958763,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCCCC2)O3)cc1,HDRLPDDVBLCGRV-IHMCZWCLSA-N,44483469.0,552.331170508,5.071400000000006,103.37
-BRD-K00028390,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)c1cn(cn1)C,0.902367608,1.004927355,0.945078567,1.030720055,37321555,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,CFIJUUBVOLUHDA-LLJLJFOGSA-N,44487950.0,588.2166319959999,2.7440000000000007,146.10000000000002
-BRD-K19906034,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.994750012,0.925336797,0.985546326,0.969130331,37363001,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,UIKXZKCHSBRXDR-NSWWAWACSA-N,54617316.0,705.305941852,6.433700000000008,108.41
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-BRD-K47631536,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO,0.888928272,1.010258783,1.021196171,0.894835373,40298652,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,LQQVYHRRNAFUTI-VDUILEQBSA-N,,351.16416476,-3.0197999999999947,191.94
-BRD-K12293354,Clc1cccc(c1)/C=C\1/C(=O)c2cccc3cccc1c23,1.104640821,0.975669453,0.974806355,0.961186671,40390962,O=c1/c(=C/c2cccc(Cl)c2)c2cccc3cccc1c32,CVBYIWNMKSIALY-UHFFFAOYSA-N,4183270.0,290.049842652,3.9921000000000015,17.07
-BRD-K99560312,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.024535164,1.022004371,0.976099682,1.073827829,40487822,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,ZCVFVXFZCHRQFS-RZDWVWPCSA-N,44483811.0,663.3011929080001,5.383100000000007,125.48000000000002
-BRD-K71778927,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.944405734,1.026300128,1.007549542,1.012273498,40529586,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,ACAWOFBHSXEWAI-YBBGPBPVSA-N,44493774.0,625.290033968,5.876400000000007,132.47
-BRD-K55204073,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CCOCC1,1.000858457,1.014334946,1.038922686,1.035227787,40634207,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,QRRLPBNPHWASHN-SVMVAKDDSA-N,44485597.0,504.29478499999993,2.3216,120.44
-BRD-K77396455,CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)Oc2ccccc2)Oc2c(cccc2C1=O)C(=O)Nc1ccncc1,1.353262513,0.944059483,1.020225731,1.057072468,40851947,CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O,ZGFHVOJRVNEGHP-GOXGLGGOSA-N,56972270.0,578.2893056959999,6.505900000000007,84.0
-BRD-A48531970,N#CC1(CCCCCC1)N[C@@H](Cc1ccccc1)c1ccccc1,1.004783921,0.957934364,1.00616231,0.971085868,41246915,N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1,GKQIVXKRYAFKQD-NRFANRHFSA-N,7188937.0,318.209598832,5.176580000000005,35.82
-BRD-K24767026,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2,1.025815288,0.980404681,1.005333709,0.924302645,41340257,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1,AIDUNWUCHWLKPO-UXUDLTKPSA-N,44501279.0,650.3104350640001,6.007300000000006,112.6
-BRD-K99558202,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.173454834,0.98919845,1.028870637,1.010717441,41379322,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1,MXOQMAUMAAZTSV-DUXAABNJSA-N,44617042.0,678.31209194,5.318500000000005,137.51000000000002
-BRD-K89301918,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccccc1,1.12554465,0.995867699,1.00672218,1.095679246,41423828,COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,QLQQWAASQCHBDH-GAIIXZKLSA-N,44617505.0,696.319285496,5.455400000000006,146.73999999999998
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,0.749055,1.12218538,1.06843958,0.774871994,41580020,O=C(O)CCCCCCCCCCCCC1C=CCC1,XMVQWNRDPAAMJB-UHFFFAOYSA-N,72853.0,280.240230264,5.718400000000007,37.3
-BRD-K97481237,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.957458384,0.836374395,0.836666289,0.514130616,41620847,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,RQTRYXLLRXLSJE-NKQBKRSGSA-N,44504076.0,645.2574321000001,5.8014000000000046,123.24
-BRD-K78132264,CN1CCN(CC1)C1=NC(=O)C2=C(CCCC2)N1,1.027579231,1.125224386,0.974941715,0.971291343,41786254,CN1CCN(c2nc(=O)c3c([nH]2)CCCC3)CC1,SQCWABLHLAOJBR-UHFFFAOYSA-N,135417158.0,248.16371126,0.4004999999999997,52.23
-BRD-K37522533,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.32512409,0.939074025,0.995174853,0.986377147,41963433,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccncc1,LYRCZWJWHIAWAE-DWAIMSSFSA-N,49843403.0,635.3482977919999,5.792200000000007,116.26000000000002
-BRD-K41797835,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.781905408,0.944304099,1.009658355,0.906589484,42040858,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,LHPQGQHPHMSMSB-GLBCCIBASA-N,44501059.0,640.3999990159999,6.777300000000008,103.37
-BRD-K43375671,CN(C)CCc1cc(c(c(c1)Br)OCCCNC(=O)/C=C/c1cc(c(c(c1)Br)OCCN1CCCCC1)Br)Br,0.964819911,0.875498659,0.991290935,0.272693589,42162809,CN(C)CCc1cc(Br)c(OCCCNC(=O)/C=C/c2cc(Br)c(OCCN3CCCCC3)c(Br)c2)c(Br)c1,FGNPFSGVHUJMEG-UHFFFAOYSA-N,,790.956840444,7.303900000000008,54.04
-BRD-K01824982,CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]21C)C(=O)O)OC(=O)CCC(=O)O,0.270988813,1.031513833,1.007492013,0.947824491,42179154,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,OBZHEBDUNPOCJG-FCRRQNOISA-N,12866481.0,570.3556539399999,6.828300000000007,117.97
-BRD-K85117090,CCOC(=O)C1CCN(C)CC1,1.043915222,0.990309145,0.995553446,0.982009856,42237325,CCOC(=O)C1CCN(C)CC1,JWXOOQCMGJBSML-UHFFFAOYSA-N,11062856.0,171.125928784,0.8913,29.54
-MOXISYLYTE HYDROCHLORIDE,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl,0.934005,0.959984675,1.001745995,0.911192885,42268554,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl,IPWGSXZCDPTDEH-UHFFFAOYSA-N,13758.0,315.160121372,3.4059200000000023,38.77
-BRD-K23461280,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1)C#CC1(O)CCCC1,0.940078491,1.041679757,0.965844218,0.977962605,42271084,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1,WVVFAFJPTOFXFL-TYBLODHISA-N,54630189.0,511.304621412,2.9970000000000008,103.2
-BRD-K18998457,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.093112911,1.194812034,1.128976245,1.057536884,42307295,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)NC1CCCCC1,XITHNPJDKKPLRP-MJQNYGCISA-N,54617765.0,695.389413656,5.828900000000006,150.93
-BENZTROPINE MESYLATE,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,0.89548,0.777981692,1.003124864,0.505202644,42309070,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,CPFJLLXFNPCTDW-UHFFFAOYSA-N,238053.0,403.181729408,3.921800000000003,66.84
-BRD-K83369119,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C1=CCCCC1,1.047938071,0.952759245,1.015303601,0.940009853,42344750,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O,CFEPXBTYRQWTEY-YYDVJCTNSA-N,54618745.0,552.207626872,2.4668,122.04
-BRD-K37428150,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C,0.876354899,1.006188901,0.992936469,1.032026197,42494607,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2cn(nn2)CCCC1=O,XRGVJRBSJVDRTA-JZXOWHBKSA-N,44488149.0,483.226388156,-0.1431999999999975,135.68
-BRD-K71435196,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.260965677,0.923303148,0.996494149,0.990707214,42597425,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,XWCDPAWWBQXJAR-ULBHFIJSSA-N,44619708.0,750.2853985239999,7.253400000000009,137.51000000000002
-BRD-K43177620,COc1nc(nc(n1)N1CCCCC1)C#N,0.850980564,1.007325788,0.984783289,1.049749499,42618148,COc1nc(C#N)nc(N2CCCCC2)n1,SNCYBRIUESGDBT-UHFFFAOYSA-N,729323.0,219.112010036,0.74218,74.93
-BRD-K85216683,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1nccs1)[C@@H](C)CO2,0.916638245,1.023804547,0.988897827,1.02002775,42745384,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1nccs1)[C@@H](C)CO2,NVAZGCBIIWIDIP-LLGFUMIMSA-N,54633619.0,510.197062188,2.9109000000000016,101.07
-BRD-K14346766,CN1[C@@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)Cc1cccs1,0.996180446,1.004845846,1.005336498,0.994702294,42761119,CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21,CJRLOTNMWBMMLN-BBVWWWHTSA-N,54653978.0,570.251205936,2.5385,109.44
-BRD-K38506521,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.962393771,1.003509761,0.992945624,1.019511285,42783220,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O,MGVYWVSCIBUFMD-IFGDVQFWSA-N,54616625.0,707.3330416519999,6.157800000000007,150.93
-BRD-K81598703,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)C,0.875614129,1.028680856,0.982534701,1.002257418,42925022,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)O3)cc1,UGPYEKPSWNDBRJ-FHAGJXEFSA-N,44484626.0,605.19779046,2.07012,151.14
-BRD-K06890177,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccccc1,0.976053784,1.032679334,1.02448372,0.977303345,42933573,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,CZAFVARVLMUHDY-ASHZAFPQSA-N,44202567.0,605.1665705839999,3.167300000000002,133.32
-AMCINONIDE,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,1.07005,1.054317568,0.988191865,1.41396715,43096510,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,ILKJAFIWWBXGDU-UHFFFAOYSA-N,2133.0,502.23668168,3.5238000000000023,99.13
-BRD-A65013611,C1CN[C@@H](CN1)c1cccs1,1.134475895,1.016715833,1.013203165,1.085583574,43098096,c1csc([C@@H]2CNCCN2)c1,BFVCDPJJFUPNAQ-ZETCQYMHSA-N,28332901.0,168.072119384,0.9819999999999998,24.06
-ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,1.0452,0.867361463,0.998305315,0.722421116,43120955,CCOC(=O)c1c(C)cc(OC)cc1O,PJOOIAZRUIIQMU-UHFFFAOYSA-N,80201.0,210.089208928,1.88592,55.760000000000005
-BRD-K54807903,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Cc1ccccc1,0.88051273,0.998594091,0.996800671,1.058452595,43165826,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1,ZZJXJNRFUIXODW-WOVHNISZSA-N,44202918.0,585.19672784,3.399000000000002,116.25
-BRD-K30278324,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.023676479,0.9798644,0.981870597,1.007252063,43215596,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,BTMFLGLOUFNMEW-SDDRHHMPSA-N,54641258.0,284.173607248,-0.0526999999999992,87.66000000000001
-BRD-K23080931,NC(=O)CCN1C(=O)c2ccccc2C1=O,0.914376085,0.979632436,1.016576985,0.930408641,43303742,NC(=O)CCN1C(=O)c2ccccc2C1=O,DVPXSKBBAJCTJS-UHFFFAOYSA-N,461662.0,218.06914218,0.1579999999999994,80.47
-BRD-K73979521,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)Cc1cccc(c1)F)NS(=O)(=O)c1cn(cn1)C,1.09269881,1.032045825,0.980612405,0.970655501,43672547,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,IKMKMJRWNOXTKZ-OUDXUNEISA-N,54636826.0,573.242118472,3.366200000000002,106.0
-BRD-K10595943,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)c1cccc(c1)F)-c1cccnc1,0.988898624,0.967834681,1.00978893,0.937716046,43673641,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O,WBHGXNPHCZPTGT-OSWQYVSFSA-N,54626921.0,527.18902028,3.4285000000000023,100.04
-BRD-K02389416,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1,0.813660012,1.013746878,0.981817692,1.036931165,43918909,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCCCN1CCOCC1,NSWUNGNCNKXHFP-YXPKMTABSA-N,54658997.0,545.1962491720001,0.8666000000000023,117.64
-BRD-K15713181,COc1ccc(cc1)CN(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)C,0.912719368,1.029648756,0.985007407,0.987267888,43980872,COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,NYIMZMZPSWYUAE-NXMSCROESA-N,44493277.0,505.22465684,2.4188,108.41
-MEDRYSONE,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,1.1079,0.96025265,1.008250116,1.126985178,44074503,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,GZENKSODFLBBHQ-UHFFFAOYSA-N,4043.0,344.235144884,3.9403000000000032,54.370000000000005
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-BRD-K77422108,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1cccs1,1.09723471,1.000939417,0.999361123,0.99274232,55032868,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,XLPIRYHQNYTMMW-SFYKDHMMSA-N,44495733.0,593.1324133319999,3.089700000000001,133.32
-HARMALOL HYDROCHLORIDE DIHYDRATE,CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,1.4966,0.881040246,1.00361113,0.965191923,55080907,CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,OYKGNQNESCZSHQ-UHFFFAOYSA-N,135403649.0,272.092770084,1.0109999999999997,111.38
-PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.90574,1.080911231,1.002826918,0.898390882,55108940,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,SNWQKAWITMVCQW-UHFFFAOYSA-N,8574.0,362.0572571679999,1.4619000000000002,129.64
-SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+],1.19215,0.92271041,1.021859941,1.083222006,55165394,O=C([O-])CCCc1ccccc1.[Na+],VPZRWNZGLKXFOE-UHFFFAOYSA-M,5258.0,186.065673872,-2.236799999999998,40.13
-BRD-K89829798,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C2=O,0.894827281,0.994959029,1.028267749,0.946180766,55316506,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1,CUDXXJQMVWYKPJ-KHCICDEESA-N,44499752.0,562.246120556,2.7659000000000016,137.51
-BRD-K34857552,O=C1CSC(=S)N1NC(=O)c1ccco1,0.825543663,0.968750553,0.993896586,0.998622678,55505314,O=C(NN1C(=O)CSC1=S)c1ccco1,FAZQPRHCOZFTKN-UHFFFAOYSA-N,1536908.0,241.981984052,0.7847000000000001,62.55
-BRD-K51072560,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(c1)C(=O)O,1.09392733,0.965739291,0.998904883,1.029877214,55762084,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1,LTECXWQWCPQLLD-ZTNZZFSWSA-N,56835344.0,569.288971348,5.033400000000005,95.24
-BRD-K49585154,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,1.268188829,0.93665477,0.998865842,1.018640397,55811736,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O,FJNSKGNJNIWDNP-ASHZAFPQSA-N,44498875.0,639.1781544959999,5.511700000000006,99.17999999999998
-BRD-K37205452,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(c1)C#N,0.916817686,1.062242112,1.011026182,0.98419173,55859927,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1,FBWMLQUKWDTGIU-SPEDKVCISA-N,44505948.0,504.21548912399993,0.9949800000000006,141.64999999999998
-BRD-K08212600,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1c(noc1C)C)[C@H](C)CN([C@@H](C)CO)C2=O,0.854477073,1.007280855,1.040567054,0.888002226,56053983,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,VFSMYMRASGBKJL-VWKPWSFCSA-N,44499749.0,530.285282936,3.205340000000002,149.26999999999998
-BRD-K66324267,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.95064962,0.901084681,0.980725851,0.987175562,56065425,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,CLRXYUFOXIFJNG-FSGIEJFLSA-N,44507183.0,793.4084348479998,6.221120000000006,180.6
-BRD-K32977089,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.981093405,0.943511938,0.991613671,1.010955905,56072095,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,RDAHFVIJOJWVJK-YLLWZLIASA-N,44617485.0,629.3464862239999,5.4355000000000055,108.41000000000004
-ANTIMYCIN A (A1 shown),CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,1.0995,0.733392596,0.977149528,1.076847453,56190090,CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,ZVYMCLIDNNTNCL-UHFFFAOYSA-N,2204.0,534.2577307959999,3.090300000000001,157.32999999999998
-TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.958065,0.711457834,1.020297699,0.776474154,56270100,Nc1nc(S)c2nc[nH]c2n1,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,167.02656616,0.2237999999999999,80.48
-BRD-K02960110,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccc(cc1)N1CCN(C)CC1,0.959296318,0.995893079,1.011254714,1.004849709,56381952,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1,MSGDIDWYZNYHQU-DRLORSAXSA-N,44505177.0,541.337652856,1.3266000000000029,107.26999999999998
-BRD-K41451401,N[C@H]1CC[C@H](CCn2cc(nn2)C2CCCCC2)O[C@@H]1CO,0.990755359,1.01475946,1.029765835,0.953599995,56566346,N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO,YDEHNJGPJPHMHH-IJEWVQPXSA-N,54640244.0,308.221226136,1.5830999999999993,86.19000000000001
-BRD-K13941052,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(cc1)C(=O)O)O2)[C@@H](C)CO,0.799214564,1.065618356,0.974273956,1.002921156,56769312,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2,IVCWXLSTMUVHLA-MHPIHPPYSA-N,44487314.0,526.2791349359999,3.266800000000002,131.44
-BRD-K96229374,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1c(noc1C)C,1.001606657,0.927276639,0.991194481,1.02207267,56818828,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2,ZWCSBFNYZAQHEG-ILLIAVPXSA-N,44503721.0,614.241035176,3.101940000000001,143.66999999999996
-BRD-K53391884,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cn1cnnn1,0.753462556,0.975300367,0.956869125,0.944566805,56820564,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,XNRBEPHLZIOREX-BVXAZASISA-N,44506667.0,655.323065412,2.4273000000000007,180.83
-BRD-K52190624,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)CCN1CCOCC1,0.928204813,1.074297378,1.005636175,0.980176027,57018029,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1,VGGDTLLTAGJVNH-UXWDXCIHSA-N,44503556.0,587.368284288,2.4705000000000013,123.68
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,0.961935,1.120789578,1.016786337,0.935993759,57098901,COc1ccc(C(=O)O)cc1OC,DAUAQNGYDSHRET-UHFFFAOYSA-N,7121.0,182.0579088,1.402,55.760000000000005
-BRD-K78636275,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]13CN(C1)S(=O)(=O)c1ccccc1)C(=O)c1cnccn1,1.05512495,0.951418746,1.019787628,0.985414969,57106426,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(S(=O)(=O)c2ccccc2)C1,JJUNUAOWOSGWIP-QFIPXVFZSA-N,60184966.0,519.1576398999999,2.0982000000000003,128.72
-BRD-K68492420,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1,0.932522792,1.081707643,1.007415363,1.028323809,57108648,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1,HMXYYXXTDVGKHF-SBZVUBOMSA-N,56835377.0,554.289305696,5.367100000000005,87.04
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-BRD-K60272788,C[C@@H]1CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.938191299,1.058385044,0.963504626,1.015256818,57375864,C[C@@H]1CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,ULMVXXWMSACXHE-YCFYUYSTSA-N,44490460.0,565.2934050959999,2.578000000000001,126.23
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-BRD-K27111017,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.140169271,0.998271202,0.954482706,1.00991481,57757676,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,MRJBAMIQPRJKPV-NZICMRGFSA-N,44498607.0,739.216413236,5.396100000000007,142.55
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-BRD-K86114929,COc1cccc(c1)-c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.16031585,0.95075906,0.988377345,1.038383235,57986750,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,KTVMNORRSVWUCL-OSWQYVSFSA-N,54629271.0,516.2294078719999,3.389300000000002,96.38
-BRD-K08947385,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)c1cnccn1,0.962541399,1.070222205,1.018238001,1.038801536,58010649,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O,AGPDYOVTRYRASD-HOOSLVGPSA-N,44499294.0,587.16053236,2.9231000000000016,142.02999999999997
-BRD-K17112158,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Oc1ccc(cc1)C,0.782892612,0.922414946,1.008050983,1.077261188,58077064,Cc1ccc(OC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,QTCNHWMCPMTVQP-FSGGQHMVSA-N,60183917.0,569.2889713479999,5.642420000000006,84.24000000000001
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