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{"sheet":"S1.1","index":0,"n_rows":195,"n_cols":9,"rows_kept":195,"cut":false,"hidden":false,"merged":[[0,0,0,5],[1,0,1,5],[2,0,2,5],[2,6,2,8],[178,0,178,8]]}
["Dataset of 190 molecules [Chi et al, Int. J. Mol. Sci. 2019, 20, 3170] used for model development and validation. The experimental (observed)  LogPe values at pH 7.4 are depicted, along with the LogPe values predicted "]
["by the ensemble models RFEnsembleX, XGBEnsembleX1 & XGBEnsembleX1. Molecules with IDs 1-174 were used to train and evaluate the base models (RF1, XGB & KNN), whilst molecules with IDs 175-190"]
["were initially partitioned  and set aside to be used for the external validation of all models (Table 2 in manuscript). The 3 datasets are availale in Supporting Information S1.3a.",{"$nulls":5},"Predicted logPe"]
["ID","Molecules","Smiles","CAS","Ref.","Obs. Log Pe pH 7.4","RFEnsembleX","XGBEnsembleX","XGBEnsembleX1"]
[1,"Acitretin","O(C)c1cc(C)c(/C=C\\C(=C/C=C\\C(=C/C(O)=O)C)C)c(c1C)C","55079-83-9","Oja & Maran 2018",-5.24,-4.9387553333333303,-4.9788398742675799,-4.79520463943481]
[2,"Acyclovir","O(CCO)Cn1cnc2c(=O)nc([nH]c12)N","59277-89-3","Oja & Maran 2016, Oja & Maran 2018",-7.92,-7.3254963333333301,-7.0843782424926802,-7.3609323501586896]
[3,"Albuterol","OC(c1ccc(O)c(c1)CO)CNC(C)(C)C","18559-94-9","Oja & Maran 2016",-6.43,-6.3227770000000003,-6.3897509574890101,-6.35520362854004]
[4,"Allopurinol","O=c1c2c([nH][nH]c2)[nH]cn1","315-30-0","Oja & Maran 2018",-6.87,-6.4299956666666596,-6.4759931564331099,-6.3658342361450204]
[5,"Ambroxol","Brc1c(N)c(CNC2CCC(O)CC2)cc(c1)Br","18683-91-5","Oja & Maran 2018",-4.5599999999999996,-5.5624703333333203,-5.8135080337524396,-5.6174259185790998]
[6,"Aminophenazone","O=c1n(c2ccccc2)n(C)c(c1N(C)C)C","58-15-1","Oja & Maran 2018",-4.95,-4.7921950000000102,-4.9298553466796902,-4.79520463943481]
[7,"Amitriptyline","N(CC\\C=C1/c2ccccc2CCc2c1cccc2)(C)C","50-48-6","Oja & Maran 2018",-4.91,-4.7852743333333398,-4.9164705276489302,-4.79520463943481]
[8,"Amoxapine","Clc1cc2C(=Nc3ccccc3Oc2cc1)N1CCNCC1","14028-44-5","Oja & Maran 2018",-4.55,-4.9645596666666902,-4.9164705276489302,-5.0084271430969203]
[9,"Amoxicillin","S1C2C(NC(=O)C(N)c3ccc(O)cc3)C(N2C(C(=O)O)C1(C)C)=O","26787-78-0","Oja & Maran 2016",-6.27,-6.4816176666666703,-6.4484424591064498,-6.41642093658447]
[10,"Ampicillin","S1C2C(NC(=O)C(N)c3ccccc3)C(N2C(C1(C)C)C(=O)O)=O","69-53-4","Oja & Maran 2016",-6.05,-6.4585020000000002,-6.4347729682922399,-6.2119202613830602]
[11,"Antipyrine","O=c1cc(C)n(n1c1ccccc1)C","60-80-0","Oja & Maran 2015",-5.95,-6.3561223333333201,-6.2100362777709996,-6.3665590286254901]
[12,"Astemizole","Fc1ccc(cc1)Cn1c(nc2ccccc12)NC1CCN(CCc2ccc(OC)cc2)CC1","68844-77-9","Oja & Maran 2018",-4.5199999999999996,-4.9633343333333499,-4.9164705276489302,-5.0084271430969203]
[13,"Azelastine","Clc1ccc(Cc2c3ccccc3c(n(n2)C2CCN(C)CCC2)=O)cc1","58581-89-8","Oja & Maran 2018",-4.5,-4.9585083333333504,-4.9164705276489302,-5.0084271430969203]
[14,"Beclomethasone dipropionate","ClC12C(CC3(C(OC(CC)=O)(C(COC(=O)CC)=O)C(CC3C2CCC2=CC(=O)C=CC12C)C)C)O","5534-09-8","Oja & Maran 2016, Oja & Maran 2018",-5.51,-5.8698256666666602,-5.9724836349487296,-6.13747310638428]
[15,"Benzbromarone","Brc1cc(C(=O)c2c(CC)oc3c2cccc3)cc(c1O)Br","3562-84-3","Oja & Maran 2018",-4.4400000000000004,-4.7721296666666699,-4.9164705276489302,-4.79520463943481]
[16,"Benzoic Acid","OC(=O)c1ccccc1","65-85-0","Oja & Maran 2018",-6.57,-6.2299706666666603,-6.37021684646606,-6.0707988739013699]
[17,"Betahistine","N(C)CCc1ccccn1","5638-76-6","Oja & Maran 2018",-6.77,-6.2409779999999904,-6.4310107231140101,-6.35520362854004]
[18,"Betaxolol","O(CC1CC1)CCc1ccc(OCC(O)CNC(C)C)cc1","63659-18-7","Oja & Maran 2018",-5.31,-5.65035933333332,-5.6845512390136701,-5.9673991203308097]
[19,"Bicalutamide","S(=O)(=O)(c1ccc(cc1)F)CC(C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)(O)C","90357-06-5","Oja & Maran 2018",-5.1100000000000003,-5.5101946666666501,-5.5982418060302699,-5.6829943656921396]
[20,"Bisacodyl","O(C(=O)C)c1ccc(C(c2ncccc2)c2ccc(OC(C)=O)cc2)cc1","603-50-9","Oja & Maran 2018",-4.45,-4.7346803333333298,-4.9647188186645499,-4.79520463943481]
[21,"Bisoprolol","O(CC(CNC(C)C)O)c1ccc(COCCOC(C)C)cc1","66722-44-9","Oja & Maran 2018",-6.3,-6.4868396666666603,-6.4088439941406197,-6.35520362854004]
[22,"Budesonide","O1C(CCC)OC2C1(C(CO)=O)C1(CC(O)C3C4(C=CC(=O)C=C4CCC3C1C2)C)C","51333-22-3","Oja & Maran 2018",-4.91,-5.4341369999999802,-5.5555973052978498,-5.6829943656921396]
[23,"Caffeine","O=c1n(C)c(n(c2ncn(c12)C)C)=O","\n58-08-2","Oja & Maran 2016, Oja & Maran 2018",-5.58,-5.7341316666666504,-5.9268736839294398,-5.86399126052856]
[24,"Carbadox","O[n]1c2ccccc2[n](cc1CNNC(OC)=O)O","6804-07-5","Oja & Maran 2016, Oja & Maran 2018",-7.3,-7.2477409999999898,-7.1308112144470197,-7.2159981727600098]
[25,"Carbamazepine","N1(C(N)=O)c2c(C=Cc3ccccc13)cccc2","298-46-4","Oja & Maran 2016, Oja & Maran 2018",-5.15,-5.31798333333332,-5.36102199554443,-5.9673991203308097]
[26,"Carvedilol","O(c1c2c3ccccc3[nH]c2ccc1)CC(CNCCOc1ccccc1OC)O","72956-09-3","Oja & Maran 2018",-5.0999999999999996,-4.7211396666666801,-4.9298553466796902,-4.72131299972534]
[27,"Cefadroxil","S1CC(C)=C(N2C1C(NC(=O)C(N)c1ccc(O)cc1)C2=O)C(=O)O","50370-12-2","Oja & Maran 2016, Oja & Maran 2018",-7.06,-6.8011896666666702,-6.8741931915283203,-6.7920355796814]
[28,"Cefazolin","N12C(C(NC(=O)Cn3cnnn3)C1=O)SCC(=C2C(=O)O)CSc1sc(C)nn1","25953-19-9","Oja & Maran 2016",-7.1,-7.0764863333333201,-7.0843782424926802,-7.1155686378479004]
[29,"Ceftriaxone","S1CC(CSc2nc(=O)c(=O)[nH]n2C)=C(N2C1C(NC(=O)C(c1csc(n1)N)NOC)C2=O)C(O)=O","73384-59-5","Oja & Maran 2016",-7.98,-7.3927456666666602,-7.15100002288818,-7.3609323501586896]
[30,"Cephalexin","S1CC(C)=C(C(O)=O)N2C(=O)C(NC(C(N)c3ccccc3)=O)C12","15686-71-2","Oja & Maran 2016",-6.14,-6.4274326666666699,-6.6786599159240696,-6.5914168357849103]
[31,"Chloramphenicol","ClC(Cl)C(=O)NC(CO)C(c1ccc([N](=O)O)cc1)O","56-75-7","Oja & Maran 2018",-6.98,-6.4666419999999896,-6.7582874298095703,-6.6819515228271502]
[32,"Chloroquine","Clc1ccc2c(NC(C)CCCN(CC)CC)ccnc2c1","54-05-7","Oja & Maran 2018",-6.19,-6.2049723333333198,-6.0363941192626998,-5.3071331977844203]
[33,"Chlorphenamine","Clc1ccc(C(CCN(C)C)c2ncccc2)cc1","132-22-9","Oja & Maran 2018",-4.75,-4.7733800000000102,-4.9164705276489302,-4.79520463943481]
[34,"Chlorpromazine","Clc1ccc2c(c1)N(c1ccccc1S2)CCCN(C)C","50-53-3","Oja & Maran 2018",-4.92,-4.6515476666666702,-4.9164705276489302,-4.79520463943481]
[35,"Chlortetracycline","Clc1c2C(C)(C3C(C(=O)C4(O)C(C3)C(N(C)C)C(C(=C4O)C(N)=O)=O)C(O)c2c(O)cc1)O","57-62-5","Oja & Maran 2016",-6.96,-6.5883950000000002,-6.8388195037841797,-6.8244152069091797]
[36,"Cinoxacin","O1c2cc3n(CC)nc(C(=O)O)c(c3cc2OC1)=O","28657-80-9","Oja & Maran 2018",-7.5,-7.5125936666666604,-7.1997771263122603,-7.5723285675048801]
[37,"Ciprofloxacin","Fc1c(N2CCNCC2)cc2n(C3CC3)cc(C(=O)O)c(c2c1)=O","85721-33-1","Oja & Maran 2016, Oja & Maran 2018",-7.32,-7.4665699999999999,-7.3380432128906197,-7.3551530838012704]
[38,"Citalopram","Fc1ccc(C2(c3ccc(C#N)cc3CO2)CCCN(C)C)cc1","59729-33-8","Oja & Maran 2018",-4.43,-4.96773833333335,-4.9164705276489302,-5.0084271430969203]
[39,"Clomipramine","Clc1cc2N(c3ccccc3CCc2cc1)CCCN(C)C","303-49-1","Oja & Maran 2018",-5.4,-5.06254300000003,-4.9164705276489302,-5.0084271430969203]
[40,"Clonidine","c1cc(Cl)c(NC2NCCN2)c(Cl)c1","4205-90-7","Oja & Maran 2018",-5.83,-6.3539879999999904,-6.18216800689697,-6.4162273406982404]
[41,"Clozapine","C1(=Nc2c(Nc3ccccc13)ccc(c2)Cl)N1CCN(C)CC1","5786-21-0","Oja & Maran 2018",-4.33,-4.9585083333333504,-4.9164705276489302,-5.0084271430969203]
[42,"Cromolyn","O(CC(COc1cccc2oc(C(O)=O)cc(c12)=O)O)c1c2c(=O)cc(C(=O)O)oc2ccc1","16110-51-3","Oja & Maran 2018",-7.93,-7.3230933333333299,-7.0843782424926802,-7.3609323501586896]
[43,"Danofloxacin","Fc1c(N2C3CC(C2)N(C3)C)cc2n(C3CC3)cc(C(=O)O)c(c2c1)=O","112398-08-0","Oja & Maran 2016, Oja & Maran 2018",-7.31,-7.3173926666666604,-7.1841769218444798,-7.19439792633057]
[44,"Dapsone","S(=O)(c1ccc(N)cc1)(c1ccc(N)cc1)=O","80-08-0","Oja & Maran 2015",-7.06,-7.0852586666666602,-7.1822485923767099,-7.0939683914184597]
[45,"Desipramine","c12ccccc2CCc2c(cccc2)N1CCCNC","50-47-5","Oja & Maran 2018",-4.5599999999999996,-4.6623659999999996,-4.9164705276489302,-4.79520463943481]
[46,"Dexamethasone","FC12C(CC3(C(O)(C(CO)=O)C(C)CC3C2CCC2=CC(=O)C=CC12C)C)O","\n50-02-2","Oja & Maran 2016, Oja & Maran 2018",-7.15,-6.8864563333333404,-6.8292284011840803,-6.8884639739990199]
[47,"Diclofenac","Clc1cccc(c1Nc1c(CC(O)=O)cccc1)Cl","15307-86-5","Oja & Maran 2018",-5.86,-6.5734273333333304,-6.3075475692748997,-6.76525926589966]
[48,"Dicloxacillin","Clc1cccc(c1c1noc(C)c1C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)=O)Cl","3116-76-5","Oja & Maran 2018",-6.62,-6.3568033333333203,-6.4384517669677699,-6.2752995491027797]
[49,"Difloxacin","Fc1cc2c(=O)c(C(O)=O)cn(c2cc1N1CCN(C)CC1)c1ccc(F)cc1","98106-17-3","Oja & Maran 2015",-6.03,-6.4594413333333298,-6.4131240844726598,-6.2393546104431197]
[50,"Diflunisal","Fc1c(ccc(F)c1)c1ccc(O)c(c1)C(=O)O","22494-42-4","Oja & Maran 2018",-6.92,-6.2593306666666502,-6.4932999610900897,-6.2480945587158203]
[51,"Dihydroergotamine","O1C(C)(C(=O)N2C(Cc3ccccc3)C(=O)N3C(C12O)CCC3)NC(C1CN(C)C2Cc3c[nH]c4c3c(C2C1)ccc4)=O","511-12-6","Oja & Maran 2018",-6.08,-6.6684869999999998,-6.4595365524292001,-6.4963250160217303]
[52,"Diltiazem","S1c2ccccc2N(CCN(C)C)C(C(C1c1ccc(OC)cc1)OC(=O)C)=O","42399-41-7","Oja & Maran 2018",-4.63,-4.7195256666666703,-4.9164705276489302,-4.79520463943481]
[53,"Dimethindene","N(C)(CCC=1Cc2ccccc2C1C(c1ccccn1)C)C","5636-83-9","Oja & Maran 2018",-4.71,-5.0197593333333499,-4.9164705276489302,-5.0084271430969203]
[54,"Disopyramide","O=C(C(CCN(C(C)C)C(C)C)(c1ccccn1)c1ccccc1)N","\n3737-09-5","Oja & Maran 2018",-6.24,-6.7481119999999999,-6.4656424522399902,-6.8283596038818404]
[55,"Dolasetron","O(C(c1c[nH]c2ccccc12)=O)C1CC2N3CC(=O)C(C2)CC3C1","115956-12-2","Oja & Maran 2018",-5.75,-6.3539879999999904,-6.18216800689697,-6.4162273406982404]
[56,"Domperidone","Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c([nH]c2c1)=O","57808-66-9","Oja & Maran 2018",-5.58,-5.6708256666666497,-5.5835537910461399,-5.4831304550170898]
[57,"Doxazosin","O1C(COc2ccccc12)C(=O)N1CCN(CC1)c1nc2cc(OC)c(OC)cc2c(n1)N","74191-85-8","Oja & Maran 2018",-5.34,-5.7482073333333199,-5.7368927001953098,-5.9673991203308097]
[58,"Doxepin","C1(=C/CCN(C)C)/c2ccccc2OCc2c1cccc2","1668-19-5","Oja & Maran 2018",-4.41,-4.6916980000000104,-4.9164705276489302,-4.72131299972534]
[59,"Doxycycline","OC1C2C(C(=O)C3(O)C(O)=C(C(N)=O)C(C(C13)N(C)C)=O)C(O)c1c(O)cccc1C2C","564-25-0","Oja & Maran 2016",-7.32,-7.2044860000000002,-7.0479164123535201,-7.1437549591064498]
[60,"Enoxacin","Fc1c(N2CCNCC2)nc2n(CC)cc(c(c2c1)=O)C(=O)O","74011-58-8","Oja & Maran 2016, Oja & Maran 2018",-7.56,-7.4325553333333296,-7.3380432128906197,-7.4273962974548304]
[61,"Enrofloxacin","Fc1c(N2CCN(CC)CC2)cc2n(C3CC3)cc(C(=O)O)c(c2c1)=O","93106-60-6","Oja & Maran 2015",-6.78,-6.2742339999999901,-6.5790767669677699,-6.3658342361450204]
[62,"Ethinyl Estradiol","OC1(C2(C)CCC3C(C2CC1)CCc1cc(O)ccc31)C#C","57-63-6","Oja & Maran 2018",-4.41,-4.9768496666666904,-4.9164705276489302,-5.0084271430969203]
[63,"Etoricoxib","Clc1cc(c2ccc(S(C)(=O)=O)cc2)c(c2ccc(C)nc2)nc1","202409-33-4","Oja & Maran 2018",-4.5,-4.7401593333333398,-4.9164705276489302,-4.79520463943481]
[64,"Famotidine","S(Cc1csc(n1)/N=C(\\N)N)CC\\C(=N\\S(=O)(N)=O)N","76824-35-6","Oja & Maran 2016, Oja & Maran 2018",-8.5299999999999994,-7.9471870000000298,-7.3380432128906197,-8.1391925811767596]
[65,"Fenoterol","OC(CNC(C)Cc1ccc(O)cc1)c1cc(O)cc(O)c1","13392-18-2","Oja & Maran 2016, Oja & Maran 2018",-6.84,-6.5172243333333304,-6.4662284851074201,-6.2439022064209002]
[66,"Fluconazole","Fc1cc(F)ccc1C(Cn1cncn1)(Cn1ncnc1)O","86386-73-4","Oja & Maran 2018",-6.42,-6.54294933333333,-6.7661199569702104,-6.5772323608398402]
[67,"Flumequine","Fc1cc2CCC(n3cc(C(=O)O)c(c(c23)c1)=O)C","42835-25-6","Oja & Maran 2018",-6.01,-6.582357,-6.6730680465698198,-6.4507527351379403]
[68,"Fluorescein","O1C2(c3ccccc3C1=O)c1c(cc(O)cc1)Oc1cc(O)ccc21","2321-07-5","Oja & Maran 2018",-7.14,-6.7971936666666597,-6.8192949295043901,-7.0764403343200701]
[69,"Flutamide","FC(F)(c1cc(ccc1[N](=O)O)NC(=O)C(C)C)F","13311-84-7","Oja & Maran 2016, Oja & Maran 2018",-4.13,-5.1630793333333198,-5.1486787796020499,-5.5269637107849103]
[70,"Fluvoxamine","FC(F)(c1ccc(C(CCCCOC)NOCCN)cc1)F","54739-18-3","Oja & Maran 2018",-4.8899999999999997,-5.2309649999999897,-5.3274793624877903,-5.9673991203308097]
[71,"Furosemide","Clc1cc(NCc2ccco2)c(C(=O)O)cc1S(=O)(=O)N","54-31-9","Oja & Maran 2018",-7.24,-7.5042620000000104,-7.3380432128906197,-7.5990285873413104]
[72,"Gemfibrozil","O(CCCC(C)(C)C(=O)O)c1c(C)ccc(c1)C","25812-30-0","Oja & Maran 2018",-4.46,-5.2637763333333298,-5.2986526489257804,-5.9673991203308097]
[73,"Guanabenz","C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl","5051-62-7","Oja & Maran 2018",-6.35,-6.3247799999999996,-6.3881454467773402,-6.1613335609436]
[74,"Haloperidol","Clc1ccc(cc1)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)O","52-86-8","Oja & Maran 2018",-4.49,-4.9973293333333499,-4.9164705276489302,-5.0084271430969203]
[75,"Hydralazine","N(N)c1c2c(cccc2)cnn1","86-54-4","Oja & Maran 2018",-6.01,-6.6523370000000002,-6.4595365524292001,-6.4332246780395499]
[76,"Hydrochlorothiazide","Clc1c(S(=O)(=O)N)cc2c(NCNS2(=O)=O)c1","58-93-5","Oja & Maran 2018",-8.51,-7.5442493333333296,-7.3380432128906197,-7.5723285675048801]
[77,"Hydroxychloroquine","Clc1ccc2c(NC(C)CCCN(CCO)CC)ccnc2c1","118-42-3","Oja & Maran 2018",-7.52,-6.9046669999999999,-6.7780351638793901,-7.3940472602844203]
[78,"Imipramine","c12ccccc2CCc2c(cccc2)N1CCCN(C)C","50-49-7","Oja & Maran 2018",-4.59,-4.9585083333333504,-4.9164705276489302,-5.0084271430969203]
[79,"Indomethacin","Clc1ccc(C(n2c3ccc(OC)cc3c(CC(=O)O)c2C)=O)cc1","53-86-1","Oja & Maran 2018",-6.2,-6.748132,-6.4656424522399902,-6.8283596038818404]
[80,"Irbesartan","O=C1N(Cc2ccc(cc2)c2ccccc2c2nn[nH]n2)C(CCCC)=NC21CCCC2","138402-11-6","Oja & Maran 2018",-7.03,-6.28310399999999,-6.4990200996398899,-6.6713209152221697]
[81,"Isoniazid","O=C(c1ccncc1)NN","54-85-3","Oja & Maran 2016, Oja & Maran 2018",-6.73,-6.2614239999999901,-6.4580645561218297,-6.2752995491027797]
[82,"Ketoconazole","c1(ccc(C2(OC(COc3ccc(N4CCN(C(=O)C)CC4)cc3)CO2)Cn2ccnc2)c(c1)Cl)Cl","65277-42-1","Oja & Maran 2018",-5,-4.7936570000000103,-4.9298553466796902,-4.79520463943481]
[83,"Ketoprofen","OC(=O)C(c1cccc(C(c2ccccc2)=O)c1)C","22071-15-4","Oja & Maran 2018",-6.78,-6.5213349999999997,-6.3075475692748997,-6.76525926589966]
[84,"Ketotifen","s1ccc2/C(=C3/CCN(CC3)C)c3ccccc3CC(c12)=O","34580-13-7","Oja & Maran 2018",-4.49,-4.96773833333335,-4.9164705276489302,-5.0084271430969203]
[85,"Labetalol","OC(CNC(CCc1ccccc1)C)c1cc(C(N)=O)c(O)cc1","36894-69-6","Oja & Maran 2016, Oja & Maran 2018",-6.9,-6.587307,-6.4088544845581099,-6.7008256912231401]
[86,"Lamotrigine","Clc1c(cccc1Cl)c1nnc(N)nc1N","84057-84-1","Oja & Maran 2018",-6.69,-6.3159083333333204,-6.5392751693725604,-6.3658342361450204]
[87,"Lidocaine","O=C(Nc1c(cccc1C)C)CN(CC)CC","137-58-6","Oja & Maran 2018",-4.1500000000000004,-5.0171956666666802,-4.9647188186645499,-5.0084271430969203]
[88,"Linezolid","Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCOCC1","165800-03-3","Oja & Maran 2018",-7.11,-6.8432566666666599,-6.8950653076171902,-6.7920355796814]
[89,"Lomefloxacin","Fc1c2n(CC)cc(C(O)=O)c(c2cc(c1N1CCNC(C1)C)F)=O","98079-51-7","Oja & Maran 2016, Oja & Maran 2018",-7.34,-7.5167106666666603,-7.2682828903198198,-7.5723285675048801]
[90,"Losartan","Clc1nc(n(c1CO)Cc1ccc(c2c(cccc2)c2n[nH]nn2)cc1)CCCC","114798-26-4","Oja & Maran 2016",-6.1,-6.6427419999999904,-6.4559903144836399,-6.4963250160217303]
[91,"Marbofloxacin","Fc1c(c2OCN(n3cc(C(=O)O)c(c(c23)c1)=O)C)N1CCN(C)CC1","115550-35-1","Oja & Maran 2016, Oja & Maran 2018",-7.35,-7.5377876666666603,-7.3380432128906197,-7.64457035064697]
[92,"Mazipredone","OC1(CCC2C1(CC(C1C2CCC2=CC(=O)C=CC12C)O)C)C(CN1CCN(CC1)C)=O","13085-08-0","Oja & Maran 2018",-6.97,-6.3478373333333202,-6.5577526092529297,-6.8758215904235804]
[93,"Meloxicam","S1(=O)(c2c(C(O)=C(C(=O)Nc3sc(C)cn3)N1C)cccc2)=O","71125-38-7","Oja & Maran 2016",-6.44,-6.2550236666666601,-6.5124549865722701,-6.3658342361450204]
[94,"Methylaminopterin","OC(=O)C(NC(c1ccc(N(Cc2cnc3nc(N)nc(c3n2)N)C)cc1)=O)CCC(O)=O","60388-53-6","Oja & Maran 2016",-7.74,-7.5553116666666602,-7.2682828903198198,-7.5723285675048801]
[95,"Methyldopa","OC(=O)C(Cc1cc(O)c(cc1)O)(N)C","555-30-6","Oja & Maran 2016",-7.69,-7.3254963333333301,-7.0843782424926802,-7.3609323501586896]
[96,"Methylprednisolone","OC1(CCC2C1(CC(C1C2CC(C)C2=CC(=O)C=CC12C)O)C)C(CO)=O","83-43-2","Oja & Maran 2016, Oja & Maran 2018",-6.99,-6.4274156666666604,-6.6390719413757298,-6.8758215904235804]
[97,"Metoclopramide","Clc1c(N)cc(c(c1)C(=O)NCCN(CC)CC)OC","364-62-5","Oja & Maran 2018",-6.55,-6.0815683333333199,-6.2397770881652797,-5.9147682189941397]
[98,"Metoprolol","O(c1ccc(CCOC)cc1)CC(O)CNC(C)C","51384-51-1","Oja & Maran 2018",-6.29,-6.34130199999999,-6.3914341926574698,-6.35520362854004]
[99,"Metronidazole","OCCn1c(cnc1C)[N](=O)O","443-48-1","Oja & Maran 2018",-7,-6.6717166666666596,-6.89320993423462,-6.9149498939514196]
[100,"Metyrapone","O=C(c1cnccc1)C(C)(c1cccnc1)C","54-36-4","Oja & Maran 2018",-4.4400000000000004,-5.25927233333333,-5.3399124145507804,-5.9673991203308097]
[101,"Midazolam","Clc1cc2C(=NCc3cnc(n3c2cc1)C)c1c(F)cccc1","59467-70-8","Oja & Maran 2018",-4.57,-4.9633343333333499,-4.9164705276489302,-5.0084271430969203]
[102,"Nafcillin","S1C2C(C(=O)N2C(C(=O)O)C1(C)C)NC(=O)c1c2ccccc2ccc1OCC","147-52-4","Oja & Maran 2018",-7.03,-6.2232826666666599,-6.4368929862976101,-6.43538618087769]
[103,"Naloxone","O1C2C34CCN(CC=C)C(C4(O)CCC2=O)Cc2c3c1c(O)cc2","465-65-6","Oja & Maran 2016, Oja & Maran 2018",-5.33,-5.9512433333333199,-6.2397770881652797,-5.9147682189941397]
[104,"Naproxen","O(C)c1cc2ccc(cc2cc1)C(C(O)=O)C","22204-53-1","Oja & Maran 2018",-6.47,-6.4179676666666596,-6.4074134826660201,-6.35520362854004]
[105,"Naratriptan","S(=O)(=O)(CCc1cc2c(C3CCN(C)CC3)c[nH]c2cc1)NC","121679-13-8","Oja & Maran 2016, Oja & Maran 2018",-6.77,-6.06578533333332,-6.3080110549926802,-6.1192688941955602]
[106,"Nevirapine","O=c1c2cccnc2n(c2nccc(C)c2[nH]1)C1CC1","129618-40-2","Oja & Maran 2018",-4.95,-5.2715196666666602,-5.3532972335815403,-5.9673991203308097]
[107,"Niacin","O=C(c1cnccc1)N","59-67-6","Oja & Maran 2016",-6.72,-6.2125279999999901,-6.5124549865722701,-6.3658342361450204]
[108,"Niacinamide","OC(c1cnccc1)=O","98-92-0","Oja & Maran 2018",-6.53,-6.2480639999999896,-6.5124549865722701,-6.3658342361450204]
[109,"Nicotine","n1cc(C2N(CCC2)C)ccc1","54-11-5","Oja & Maran 2018",-4.79,-4.94407499999999,-5.0345907211303702,-5.4096655845642099]
[110,"Norfloxacin","Fc1cc2c(=O)c(C(=O)O)cn(c2cc1N1CCNCC1)CC","70458-96-7","Oja & Maran 2016, Oja & Maran 2018",-7.99,-7.5517916666666602,-7.2682828903198198,-7.5723285675048801]
[111,"Ofloxacin","Fc1c(c2OCC(n3cc(C(=O)O)c(c(c23)c1)=O)C)N1CCN(C)CC1","82419-36-1","Oja & Maran 2016, Oja & Maran 2018",-7.47,-7.2119853333333204,-7.1081233024597203,-7.0939683914184597]
[112,"Omeprazole","O(C)c1c(cnc(C[S](c2nc3ccc(OC)cc3[nH]2)O)c1C)C","73590-58-6","Oja & Maran 2018",-5.59,-5.4440919999999897,-5.4654345512390101,-4.8686695098876998]
[113,"Ondansetron","O=C1c2c(n(C)c3ccccc23)CCC1Cn1ccnc1C","99614-02-5","Oja & Maran 2018",-5.86,-5.9525093333333201,-5.7711591720581099,-5.2440328598022496]
[114,"Orbifloxacin","Fc1c(c(F)c(F)c2c(=O)c(cn(c12)C1CC1)C(O)=O)N1CC(C)NC(C1)C","113617-63-3","Oja & Maran 2016, Oja & Maran 2018",-7.25,-7.3735013333333299,-7.3380432128906197,-7.4273962974548304]
[115,"Oxacillin","S1C2C(NC(=O)c3c(C)onc3c3ccccc3)C(N2C(C1(C)C)C(=O)O)=O","66-79-5","Oja & Maran 2018",-6.73,-6.21300399999999,-6.5124549865722701,-6.3658342361450204]
[116,"Oxcarbazepine","O=C1Cc2ccccc2N(C(=O)N)c2c1cccc2","28721-07-5","Oja & Maran 2015",-5.54,-5.7802006666666497,-5.8280816078186,-5.7564592361450204]
[117,"Oxprenolol","O(CC(O)CNC(C)C)c1c(OCC=C)cccc1","6452-71-7","Oja & Maran 2018",-5.78,-6.3454633333333197,-6.1533403396606401,-6.4162273406982404]
[118,"Oxytetracycline","OC1C2C(O)(C(=O)C3=C(O)c4c(O)cccc4C(C13)(C)O)C(O)=C(C(C2N(C)C)=O)C(=O)N","79-57-2","Oja & Maran 2015",-7.7,-7.3109876666666596,-7.0479164123535201,-7.3609323501586896]
[119,"Pantoprazole","FC(Oc1ccc2nc([nH]c2c1)[S](Cc1nccc(c1OC)OC)O)F","102625-70-7","Oja & Maran 2018",-6.17,-6.6565543333333297,-6.4595365524292001,-6.4963250160217303]
[120,"Papaverine","O(C)c1c(cc2ccnc(c2c1)Cc1ccc(OC)c(c1)OC)OC","58-74-2","Oja & Maran 2018",-4.4800000000000004,-4.9969160000000201,-4.9164705276489302,-5.0084271430969203]
[121,"Paroxetine","Fc1ccc(C2C(COc3cc4OCOc4cc3)CNCC2)cc1","61869-08-7","Oja & Maran 2018",-4.57,-5.2374616666666602,-5.3399124145507804,-5.9673991203308097]
[122,"Pentamidine","O(c1ccc(C(=N)N)cc1)CCCCCOc1ccc(cc1)C(N)=N","100-33-4","Oja & Maran 2018",-7.11,-6.7514686666666597,-6.8192949295043901,-7.0764403343200701]
[123,"Pentoxifylline","O=c1n(CCCCC(=O)C)c(=O)n(c2c1n(C)cn2)C","\n6493-05-6","Oja & Maran 2016, Oja & Maran 2018",-6.01,-6.2502250000000004,-6.5102519989013699,-6.3658342361450204]
[124,"Perphenazine","Clc1ccc2Sc3ccccc3N(c2c1)CCCN1CCN(CCO)CC1","58-39-9","Oja & Maran 2018",-4.6399999999999997,-4.7565266666666703,-4.9788398742675799,-4.79520463943481]
[125,"Pheniramine","N(CCC(c1ccccc1)c1ncccc1)(C)C","86-21-5","Oja & Maran 2018",-4.99,-4.72428000000001,-4.9298553466796902,-4.72131299972534]
[126,"Phenylbutazone","O=C1N(c2ccccc2)N(c2ccccc2)C(C1CCCC)=O","50-33-9","Oja & Maran 2018",-4.8499999999999996,-4.6864739999999996,-4.9164705276489302,-4.79520463943481]
[127,"Pindolol","O(CC(O)CNC(C)C)c1cccc2c1cc[nH]2","13523-86-9","Oja & Maran 2018",-6.7,-6.6784009999999903,-6.4995832443237296,-6.76525926589966]
[128,"Pirenzepine","O=C(n1c2ncccc2[nH]c(c2c1cccc2)=O)CN1CCN(C)CC1","28797-61-7","Oja & Maran 2016",-7.32,-6.3780503333333396,-5.9903717041015598,-6.3898959159851101]
[129,"Piroxicam","c12ccccc2S(N(C)C(C(=O)Nc2ccccn2)=C1O)(=O)=O","36322-90-4","Oja & Maran 2016",-5.69,-5.8758106666666601,-5.99029541015625,-5.86399126052856]
[130,"Pitofenone","O(c1ccc(C(=O)c2c(C(=O)OC)cccc2)cc1)CCN1CCCCC1","54063-52-4","Oja & Maran 2018",-4.47,-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[131,"Prednisolone","OC1(C2(CC(O)C3C4(C=CC(=O)C=C4CCC3C2CC1)C)C)C(=O)CO","50-24-8","Oja & Maran 2016, Oja & Maran 2018",-7.45,-7.2518846666666699,-7.0614433288574201,-7.3023796081543004]
[132,"Prednisone","OC1(CCC2C3CCC4=CC(=O)C=CC4(C3C(CC12C)=O)C)C(CO)=O","\n53-03-2","Oja & Maran 2016, Oja & Maran 2018",-6.77,-7.0017779999999998,-6.9460353851318404,-6.8924651145935103]
[133,"Procaine","O(CCN(CC)CC)C(c1ccc(N)cc1)=O","59-46-1","Oja & Maran 2018",-5.62,-5.6632476666666403,-5.6392774581909197,-5.9177308082580602]
[134,"Promethazine","S1c2c(cccc2)N(CC(N(C)C)C)c2ccccc12","60-87-7","Oja & Maran 2018",-4.75,-4.75692733333333,-4.9164705276489302,-4.79520463943481]
[135,"Propafenone","O(c1c(C(=O)CCc2ccccc2)cccc1)CC(CNCCC)O","54063-53-5","Oja & Maran 2018",-4.84,-5.1005769999999897,-5.2130384445190403,-5.9177308082580602]
[136,"Propofol","Oc1c(C(C)C)cccc1C(C)C","2078-54-8","Oja & Maran 2018",-4.42,-4.9585083333333504,-4.9164705276489302,-5.0084271430969203]
[137,"Propranolol","O(CC(O)CNC(C)C)c1c2ccccc2ccc1","525-66-6","Oja & Maran 2018",-4.9000000000000004,-5.0454266666666499,-5.1574754714965803,-5.9177308082580602]
[138,"Pyrazinamide","O=C(N)c1cnccn1","98-96-4","Oja & Maran 2016, Oja & Maran 2018",-6.27,-6.5968423333333304,-6.6867375373840297,-6.7183537483215297]
[139,"Pyridoxine","Oc1c(ncc(CO)c1CO)C","65-23-6","Oja & Maran 2016",-7.79,-7.3254963333333301,-7.0843782424926802,-7.3609323501586896]
[140,"Quetiapine","S1c2c(cccc2)C(=Nc2ccccc12)N1CCN(CCOCCO)CC1","111974-69-7","Oja & Maran 2018",-4.49,-4.9585083333333504,-4.9164705276489302,-5.0084271430969203]
[141,"Quinine","OC(C1N2CC(C=C)C(CC2)C1)c1c2c(ccc(OC)c2)ncc1","130-95-0","Oja & Maran 2018",-5.35,-5.2089136666666498,-5.2159013748168901,-5.4096655845642099]
[142,"Rabeprazole","O(c1ccnc(C[S](c2nc3ccccc3[nH]2)O)c1C)CCCOC","117976-89-3","Oja & Maran 2016, Oja & Maran 2018",-5.34,-5.65208499999998,-5.6845512390136701,-5.9673991203308097]
[143,"Ramipril","O=C(C(C)NC(CCc1ccccc1)C(OCC)=O)N1C(CC2C1CCC2)C(O)=O","87333-19-5","Oja & Maran 2016",-6.57,-6.2759263333333299,-6.4001226425170898,-6.2752995491027797]
[144,"Salicylic Acid","Oc1ccccc1C(=O)O","69-72-7","Oja & Maran 2018",-7.22,-7.024775,-6.9639639854431197,-6.9829998016357404]
[145,"Sarafloxacin","Fc1cc2c(=O)c(C(O)=O)cn(c2cc1N1CCNCC1)c1ccc(F)cc1","98105-99-8","Oja & Maran 2016, Oja & Maran 2018",-7.39,-7.5599673333333302,-7.3190994262695304,-7.64457035064697]
[146,"Sotalol","S(=O)(C)(=O)Nc1ccc(C(O)CNC(C)C)cc1","3930-20-9","Oja & Maran 2016",-6.2,-6.4889739999999998,-6.4347729682922399,-6.2119202613830602]
[147,"Sulfacetamide","S(NC(C)=O)(=O)(c1ccc(N)cc1)=O","144-80-9","Oja & Maran 2016, Oja & Maran 2018",-7.4,-7.5659436666666604,-7.3190994262695304,-7.5723285675048801]
[148,"Sulfachlorpyridazine","Clc1ccc(NS(=O)(c2ccc(N)cc2)=O)nn1","80-32-0","Oja & Maran 2016, Oja & Maran 2018",-7.42,-7.5271453333333298,-7.3380432128906197,-7.5723285675048801]
[149,"Sulfadiazine","S(Nc1ncccn1)(=O)(c1ccc(N)cc1)=O","68-35-9","Oja & Maran 2016, Oja & Maran 2018",-7.39,-7.5394173333333301,-7.3380432128906197,-7.5723285675048801]
[150,"Sulfadimethoxine","S(Nc1cc(OC)nc(n1)OC)(c1ccc(N)cc1)(=O)=O","122-11-2","Oja & Maran 2016, Oja & Maran 2018",-7.05,-7.1886549999999998,-7.2662010192871103,-7.3269667625427202]
[151,"Sulfadoxine","S(Nc1c(OC)c(OC)ncn1)(=O)(c1ccc(N)cc1)=O","2447-57-6","Oja & Maran 2016, Oja & Maran 2018",-7.27,-7.12488999999999,-7.1308112144470197,-7.1155686378479004]
[152,"Sulfaguanidine","S(=O)(/N=C(\\N)N)(c1ccc(N)cc1)=O","57-67-0","Oja & Maran 2018",-7.3,-7.4228586666666603,-7.3380432128906197,-7.3551530838012704]
[153,"Sulfamerazine","S(Nc1nc(C)ccn1)(=O)(c1ccc(N)cc1)=O","127-79-7","Oja & Maran 2016, Oja & Maran 2018",-7.31,-7.3127973333333198,-7.3380432128906197,-7.2547235488891602]
[154,"Sulfamethazine","S(Nc1nc(C)cc(n1)C)(c1ccc(N)cc1)(=O)=O","57-68-1","Oja & Maran 2016, Oja & Maran 2018",-7.07,-7.2632259999999897,-7.3380432128906197,-7.3269667625427202]
[155,"Sulfamethizole","S(Nc1sc(C)nn1)(=O)(c1ccc(N)cc1)=O","144-82-1","Oja & Maran 2016, Oja & Maran 2018",-7.36,-7.5217733333333303,-7.3380432128906197,-7.5723285675048801]
[156,"Sulfamethoxazole","S(Nc1cc(C)on1)(=O)(c1ccc(N)cc1)=O","723-46-6","Oja & Maran 2016, Oja & Maran 2018",-7.28,-7.3614999999999897,-7.3380432128906197,-7.3551530838012704]
[157,"Sulfamethoxypyridazine","S(Nc1ccc(OC)nn1)(=O)(c1ccc(N)cc1)=O","80-35-3","Oja & Maran 2016, Oja & Maran 2018",-6.96,-7.23592033333333,-7.3380432128906197,-7.2547235488891602]
[158,"Sulfamonomethoxine","S(Nc1cc(OC)ncn1)(=O)(c1ccc(N)cc1)=O","1220-83-3","Oja & Maran 2016, Oja & Maran 2018",-7.37,-7.5013259999999997,-7.3380432128906197,-7.5990285873413104]
[159,"Sulfamoxole","S(Nc1nc(C)c(o1)C)(=O)(c1ccc(N)cc1)=O","729-99-7","Oja & Maran 2016, Oja & Maran 2018",-7.34,-7.5217733333333303,-7.3380432128906197,-7.5723285675048801]
[160,"Sulfanilamide","S(=O)(=O)(c1ccc(cc1)N)N","63-74-1","Oja & Maran 2016, Oja & Maran 2018",-7.35,-7.5615849999999902,-7.3190994262695304,-7.5723285675048801]
[161,"Sulfapyridine","S(Nc1ccccn1)(=O)(c1ccc(N)cc1)=O","144-83-2","Oja & Maran 2016, Oja & Maran 2018",-7.26,-7.2603339999999896,-7.2540907859802202,-7.19439792633057]
[162,"Sulfaquinoxaline","S(Nc1cnc2ccccc2n1)(c1ccc(N)cc1)(=O)=O","59-40-5","Oja & Maran 2016, Oja & Maran 2018",-6.95,-6.7640613333333404,-6.9931621551513699,-6.89334964752197]
[163,"Sulfathiazole","S(Nc1sccn1)(=O)(c1ccc(N)cc1)=O","72-14-0","Oja & Maran 2016, Oja & Maran 2018",-7.39,-7.53744033333333,-7.3380432128906197,-7.5723285675048801]
[164,"Sulfisoxazole","S(Nc1c(C)c(no1)C)(=O)(c1ccc(N)cc1)=O","127-69-5","Oja & Maran 2016, Oja & Maran 2018",-7.41,-7.5271453333333298,-7.3380432128906197,-7.5723285675048801]
[165,"Sulindac","C1(=C(C)C(CC(=O)O)=C2CC(=CC=C12)F)CC1C=CC([S](O)C)C=C1","38194-50-2","Oja & Maran 2018",-6.91,-6.7691670000000004,-6.52453517913818,-6.8283596038818404]
[166,"Tacrine","n1c2c(c(N)c3CCCCc13)cccc2","321-64-2","Oja & Maran 2018",-6.06,-6.5565289999999896,-6.3995866775512704,-6.4793276786804199]
[167,"Telmisartan","OC(=O)c1c(c2ccc(Cn3c4cc(c5nc6ccccc6n5C)cc(c4nc3CCC)C)cc2)cccc1","144701-48-4","Oja & Maran 2016",-5.0199999999999996,-4.7665616666666697,-4.9781036376953098,-4.79520463943481]
[168,"Tenidap","Clc1cc2C(=C(/O)c3sccc3)/C(=O)N(c2cc1)C(N)=O","120210-48-2","Oja & Maran 2018",-5.95,-6.2926899999999897,-6.5790767669677699,-6.3658342361450204]
[169,"Tetracycline","c12c(c(O)ccc1)C(=O)C1=C(O)C3(C(C(=C(O)C(N(C)C)C3CC1C2(O)C)C(N)=O)=O)O","60-54-8","Oja & Maran 2016",-6.96,-6.8722383333333301,-7.0771145820617702,-7.1263480186462402]
[170,"Theophylline","c1(n(c2nc[nH]c2c(=O)n1C)C)=O","58-55-9","Oja & Maran 2018",-7.46,-7.2072946666666704,-7.0299878120422399,-7.3426408767700204]
[171,"Thiabendazole","s1cnc(c1)c1nc2ccccc2[nH]1","148-79-8","Oja & Maran 2018",-4.6500000000000004,-5.2936143333333199,-5.3399124145507804,-5.9673991203308097]
[172,"Thiamphenicol","ClC(Cl)C(NC(C(O)c1ccc(S(=O)(=O)C)cc1)CO)=O","15318-45-3","Oja & Maran 2018",-6.72,-6.6172356666666596,-6.8837394714355504,-6.5772323608398402]
[173,"Thiethylperazine","S1c2c(cccc2)N(CCCN2CCN(CC2)C)c2cc(SCC)ccc12","1420-55-9","Oja & Maran 2018",-5.67,-5.1394733333333296,-5.2497649192810103,-4.8686695098876998]
[174,"Thioridazine","S1c2c(N(CCC3CCCCN3C)c3c1cccc3)cc(cc2)SC","50-52-2","Oja & Maran 2018",-5.23,-4.8488579999999999,-4.9788398742675799,-4.79520463943481]
["External Validation Set"]
[175,"Tiagabine","s1ccc(c1C(/c1c(ccs1)C)=C\\CCN1CC(C(O)=O)CCC1)C","115103-54-3","Oja & Maran 2016, Oja & Maran 2018",-5.94,-5.9167926666666499,-5.8888754844665501,-6.0408639907836896]
[176,"Timolol","c1(c(nsn1)OCC(O)CNC(C)(C)C)N1CCOCC1","26839-75-8","Oja & Maran 2018",-6.23,-6.4296773333333297,-6.4310107231140101,-6.35520362854004]
[177,"Tinidazole","S(CC)(CCn1c(ncc1[N](=O)O)C)(=O)=O","19387-91-8","Oja & Maran 2015",-6.38,-7.2164236666666497,-7.1778836250305202,-7.19439792633057]
[178,"Tizanidine","Clc1c(NC2NCCN2)c2nsnc2cc1","51322-75-9","Oja & Maran 2018",-6.08,-6.3796256666666604,-6.3876266479492196,-6.0707988739013699]
[179,"Tolperisone","O=C(c1ccc(C)cc1)C(CN1CCCCC1)C","728-88-1","Oja & Maran 2018",-4.29,-4.7947536666666704,-4.9298553466796902,-4.79520463943481]
[180,"Tolterodine","Oc1ccc(cc1C(CCN(C(C)C)C(C)C)c1ccccc1)C","124937-51-5","Oja & Maran 2018",-4.63,-4.7597990000000001,-4.9164705276489302,-4.79520463943481]
[181,"Tramadol","OC1(CCCCC1CN(C)C)c1cc(OC)ccc1","27203-92-5","Oja & Maran 2018",-4.51,-4.9271426666666596,-5.0089435577392596,-5.4096655845642099]
[182,"Trazodone","Clc1cccc(c1)N1CCN(CC1)CCCn1c(=O)[n]2c([nH]1)cccc2","19794-93-5","Oja & Maran 2018",-4.5,-4.9442049999999904,-5.0089435577392596,-5.4096655845642099]
[183,"Triamcinolone","FC12C(CC3(C(O)(C(CO)=O)C(O)CC3C2CCC2=CC(=O)C=CC12C)C)O","124-94-7","Oja & Maran 2018",-7.31,-7.2066986666666697,-7.0299878120422399,-7.3426408767700204]
[184,"Trimethoprim","O(c1cc(Cc2c(N)nc(nc2)N)cc(OC)c1OC)C","738-70-5","Oja & Maran 2018",-6.91,-6.5109369999999904,-6.7661199569702104,-6.5772323608398402]
[185,"Tropisetron","O(C(c1c[nH]c2ccccc12)=O)C1CC2N(C)C(C1)CC2","89565-68-4","Oja & Maran 2018",-6.83,-5.2868506666666599,-5.3532972335815403,-5.9673991203308097]
[186,"Valsartan","OC(C(N(Cc1ccc(c2c(c3nn[nH]n3)cccc2)cc1)C(CCCC)=O)C(C)C)=O","137862-53-4","Oja & Maran 2018",-7.67,-6.6408426666666696,-6.4831337928771999,-6.4332246780395499]
[187,"Verapamil","O(c1c(OC)ccc(c1)C(CCCN(C)CCc1ccc(OC)c(c1)OC)(C(C)C)C#N)C","52-53-9","Oja & Maran 2018",-4.4000000000000004,-4.7260726666666697,-4.9164705276489302,-4.79520463943481]
[188,"Warfarin","o1c2c(cccc2)c(O)c(C(CC(C)=O)c2ccccc2)c1=O","81-81-2","Oja & Maran 2018",-5.96,-6.0932649999999997,-5.9841899871826199,-6.3898959159851101]
[189,"Zalcitabine","O1C(n2ccc(nc2=O)N)CCC1CO","7481-89-2","Oja & Maran 2018",-7.19,-6.6520766666666598,-6.9260220527648899,-6.9149498939514196]
[190,"Zaleplon","O=C(C)N(c1cc(c2ccnc3c(C#N)cnn23)ccc1)CC","151319-34-5","Oja & Maran 2016, Oja & Maran 2018",-5.47,-5.8278796666666599,-5.9208440780639604,-6.057861328125]

{"sheet":"S1.2","index":1,"n_rows":193,"n_cols":235,"rows_kept":193,"cut":false,"hidden":false,"merged":[[0,0,1,16383]]}
["Dataset of 190 molecules with 232 descriptors, before feature selection by Recursive Feature Elimination with Random Forest"]
[]
["ID","Molecules","Wlambda1.unity","Wlambda2.unity","Wlambda3.unity","Wnu1.unity","Wnu2.unity","Weta1.unity","Weta2.unity","Weta3.unity","WT.unity","WA.unity","WV.unity","WK.unity","WD.unity","BCUTw.1l","BCUTw.1h","BCUTc.1l","BCUTc.1h","BCUTp.1l","BCUTp.1h","XLogP","MW","LipinskiFailures","nRotB","MLogP","nAtomLAC","nAtomP","nAtomLC","nB","nBase","nAtom","nAromBond","naAromAtom","ALogP","ALogp2","AMR","nAcid","nSmallRings","nAromRings","nRingBlocks","nAromBlocks","nRings3","nRings4","nRings5","nRings6","nRings7","tpsaEfficiency","Zagreb","WPATH","WPOL","WTPT.1","WTPT.2","WTPT.3","WTPT.4","WTPT.5","VAdjMat","VABC","TopoPSA","topoShape","geomShape","PetitjeanNumber","MDEC.11","MDEC.12","MDEC.13","MDEC.14","MDEC.22","MDEC.23","MDEC.24","MDEC.33","MDEC.34","MDEC.44","MDEO.11","MDEO.12","MDEO.22","MDEN.11","MDEN.12","MDEN.13","MDEN.22","MDEN.23","MDEN.33","khs.sCH3","khs.dCH2","khs.ssCH2","khs.tCH","khs.dsCH","khs.aaCH","khs.sssCH","khs.tsC","khs.dssC","khs.aasC","khs.aaaC","khs.ssssC","khs.sNH2","khs.dNH","khs.ssNH","khs.aaNH","khs.tN","khs.dsN","khs.aaN","khs.sssN","khs.aasN","khs.sOH","khs.dO","khs.ssO","khs.aaO","khs.sF","khs.ssS","khs.aaS","khs.ddssS","khs.sCl","khs.sBr","Kier1","Kier2","Kier3","HybRatio","fragC","FMF","ECCEN","SP.0","SP.1","SP.2","SP.3","SP.4","SP.5","SP.6","SP.7","VP.0","VP.1","VP.2","VP.3","VP.4","VP.5","VP.6","VP.7","SPC.4","SPC.5","SPC.6","VPC.4","VPC.5","VPC.6","SC.3","SC.4","SC.5","SC.6","VC.3","VC.4","VC.5","VC.6","SCH.3","SCH.4","SCH.5","SCH.6","SCH.7","VCH.3","VCH.4","VCH.5","VCH.6","VCH.7","C1SP1","C2SP1","C1SP2","C2SP2","C3SP2","C1SP3","C2SP3","C3SP3","C4SP3","ATSp1","ATSp2","ATSp3","ATSp4","ATSp5","ATSm1","ATSm2","ATSm3","ATSm4","ATSm5","ATSc1","ATSc2","ATSc3","ATSc4","ATSc5","nHBDon","nHBAcc","PPSA.1","PPSA.2","PPSA.3","PNSA.1","PNSA.2","PNSA.3","DPSA.1","DPSA.2","DPSA.3","FPSA.1","FPSA.2","FPSA.3","FNSA.1","FNSA.2","FNSA.3","WPSA.1","WPSA.2","WPSA.3","WNSA.1","WNSA.2","WNSA.3","RPCG","RNCG","RPCS","RNCS","THSA","TPSA","RHSA","RPSA","bpol","apol","MOMI.X","MOMI.Y","MOMI.Z","MOMI.XY","MOMI.XZ","MOMI.YZ","MOMI.R","LOBMAX","LOBMIN","GRAV.1","GRAV.2","GRAV.3","GRAVH.1","GRAVH.2","GRAVH.3","GRAV.4","GRAV.5","GRAV.6","Obs. Log Pe"]
[1,"Acitretin",0.32766929,1.7951293310000001,22.452783629999999,1.3333124E-2,7.3045240999999997E-2,0.44252398500000001,0.45477782,0.57272758999999995,24.57558225,48.250946900000002,86.033453039999998,0.43521622599999998,1.4700293950000001,11.99614624,15.99871139,-0.34882792600000001,0.30284971799999999,4.0069227310000004,10.85862313,5.79,326.18819489999998,1,6,3.44,9,18,10,24,0,50,6,6,5.6612999999999998,32.05031769,104.09139999999999,1,1,1,1,1,0,0,0,1,0,0.14264771300000001,112,1626,34,46.586175089999998,1.9410906290000001,7.5230419980000001,7.5230419980000001,0,5.5849625009999997,353.79468759999997,46.53,0.875,0.76104866599999998,0.46666666699999998,2.3529127320000001,8.1690745430000007,11.19445588,0,6.2395588890000004,14.7923483,0,7.1040227920000003,0,0,0.5,0.14285714299999999,0,0,0,0,0,0,0,6,0,0,0,6,1,0,0,3,5,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,22.041666670000001,10.87109375,7.4243973700000003,0.28571428599999998,1948.03,0.25,549,18.275656399999999,11.256126610000001,10.11154868,7.4384941040000001,5.6489378129999999,3.560714742,2.4647211360000001,1.330204801,15.305162060000001,7.8495044549999999,5.8891261830000001,3.91073081,2.398551136,1.347221019,0.79257872200000001,0.34618314100000003,3.6490218200000002,5.4380970299999998,6.6670380189999996,1.6994322740000001,2.063717665,2.2897720220000002,1.90895043,0,0.382128621,0,0.91146987700000004,0,0.169713841,0,0,0,0,4.5360920999999998E-2,0.20023279299999999,0,0,0,1.8042196E-2,7.1908949999999999E-2,0,0,1,8,6,5,0,0,0,1574.17959,1743.0929860000001,2268.099119,2333.0073969999999,1969.288532,26.323407110000002,25.328367910000001,34.102836940000003,35.660459889999998,33.32464384,0.352285762,-0.199091039,1.5764779999999999E-2,2.6798203999999999E-2,-3.0019988000000001E-2,1,2,441.0987854,369.9117407,31.088237410000001,324.97459889999999,-272.52833959999998,-36.353474800000001,116.1241864,642.44008029999998,67.441712210000006,0.57579181599999996,0.48286723999999998,4.0581278999999998E-2,0.42420818399999999,-0.35574704099999999,-4.7454297999999999E-2,337.91403930000001,283.37953909999999,23.815871250000001,248.9543908,-208.77670739999999,-27.84942947,0.386194435,0.39155341399999999,5.3803653249999996,18.26533255,663.77171469999996,102.3016696,0.86645970000000005,0.1335403,31.297381999999999,56.702618000000001,7664.9178330000004,7234.8278769999997,628.59714880000001,1.059447158,12.193688509999999,11.50948249,7.932994098,2.7661296750000002,2.7661296750000002,1862.645755,43.158379889999999,12.30391784,1862.645755,43.158379889999999,12.30391784,3849.5499180000002,62.044741260000002,15.672441299999999,-5.24]
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{"sheet":"S1.3","index":2,"n_rows":196,"n_cols":64,"rows_kept":196,"cut":false,"hidden":false,"merged":[[0,0,1,16383],[178,0,178,2]]}
["Dataset of 190 (174 + 16) molecules with the selected 61 descriptors (scaled and centered based on the combined train & test set of 174 molecules) used to build and validate the models, after feature selection by Recursive Feature Elimination with Random Forest"]
[]
["ID","Molecules","Wlambda1.unity","Wnu1.unity","BCUTw.1h","BCUTc.1l","BCUTc.1h","BCUTp.1l","XLogP","MLogP","nAromBond","naAromAtom","ALogP","ALogp2","nAcid","tpsaEfficiency","WTPT.2","WTPT.3","WTPT.4","WTPT.5","TopoPSA","MDEC.11","MDEC.12","MDEC.22","MDEC.33","MDEO.11","khs.aaCH","khs.aasC","HybRatio","fragC","FMF","SPC.5","SPC.6","VPC.5","SC.5","VC.5","SCH.7","VCH.7","C2SP2","ATSc2","ATSc4","ATSc5","nHBDon","nHBAcc","PPSA.1","PNSA.1","PNSA.2","PNSA.3","DPSA.1","DPSA.3","FPSA.1","FNSA.1","FNSA.2","FNSA.3","WPSA.1","WNSA.1","WNSA.3","RNCG","THSA","TPSA","RHSA","RPSA","bpol","Obs..Log.Pe"]
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[]
["External Validation set (16 molecules)"]
["ID","Molecules","Wlambda1.unity","Wnu1.unity","BCUTw.1h","BCUTc.1l","BCUTc.1h","BCUTp.1l","XLogP","MLogP","nAromBond","naAromAtom","ALogP","ALogp2","nAcid","tpsaEfficiency","WTPT.2","WTPT.3","WTPT.4","WTPT.5","TopoPSA","MDEC.11","MDEC.12","MDEC.22","MDEC.33","MDEO.11","khs.aaCH","khs.aasC","HybRatio","fragC","FMF","SPC.5","SPC.6","VPC.5","SC.5","VC.5","SCH.7","VCH.7","C2SP2","ATSc2","ATSc4","ATSc5","nHBDon","nHBAcc","PPSA.1","PNSA.1","PNSA.2","PNSA.3","DPSA.1","DPSA.3","FPSA.1","FNSA.1","FNSA.2","FNSA.3","WPSA.1","WNSA.1","WNSA.3","RNCG","THSA","TPSA","RHSA","RPSA","bpol","Obs..Log.Pe"]
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{"sheet":"S1.3a","index":3,"n_rows":201,"n_cols":63,"rows_kept":201,"cut":false,"hidden":false,"merged":[[0,0,0,62],[1,0,1,62],[3,0,3,2],[147,0,147,2],[183,0,183,2]]}
["Train, Test & External validation datasets used for modelling the Effective Membrane Permeability coefficient LogPe of 190 molecules. The datasets contain the 61 descriptors selected through the Recursive Feature Elimination process. "]
["Scaling and centering was based on the combined data, before the partitioning to Train & Test sets. The same parameters were used to center & scale the External Validation Set (initially partitioned and set aside for an unbiased evaluation of model performance). "]
[]
["Train set  (141 molecules)"]
["ID","Wlambda1.unity","Wnu1.unity","BCUTw.1h","BCUTc.1l","BCUTc.1h","BCUTp.1l","XLogP","MLogP","nAromBond","naAromAtom","ALogP","ALogp2","nAcid","tpsaEfficiency","WTPT.2","WTPT.3","WTPT.4","WTPT.5","TopoPSA","MDEC.11","MDEC.12","MDEC.22","MDEC.33","MDEO.11","khs.aaCH","khs.aasC","HybRatio","fragC","FMF","SPC.5","SPC.6","VPC.5","SC.5","VC.5","SCH.7","VCH.7","C2SP2","ATSc2","ATSc4","ATSc5","nHBDon","nHBAcc","PPSA.1","PNSA.1","PNSA.2","PNSA.3","DPSA.1","DPSA.3","FPSA.1","FNSA.1","FNSA.2","FNSA.3","WPSA.1","WNSA.1","WNSA.3","RNCG","THSA","TPSA","RHSA","RPSA","bpol","Obs..Log.Pe"]
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[]
["Test Set (33 molecules)"]
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[]
["External Validation set (16 molecules)"]
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{"sheet":"S1.4","index":4,"n_rows":105,"n_cols":8,"rows_kept":105,"cut":false,"hidden":false,"merged":[[41,2,41,7],[42,2,42,3],[42,4,42,5],[42,6,42,7],[43,0,43,1],[40,0,40,7],[0,0,0,7],[1,0,1,7],[2,0,2,7],[4,0,4,7],[5,2,5,7],[6,2,6,3],[6,4,6,5],[6,6,6,7],[7,0,7,1],[39,0,39,7]]}
["Performance statistics (\"Rsquared\"cv)  averaged across all folds and repeats of cross-validation for the models built on cross-validation training subsets (Table 2) and applied to"]
["the corresponding  validation fold. \"Rsquared\" - depicted here as R2cv and ‡R2cv - has been calculated with two different ways according to equations (1)  and (2) , respectively,"]
[" as described in the \"Model Performance Statistics\" section of the manuscript."]
[]
["A.- Ensemble Models RFEnsembleX, XGBEnsembleX & XGBEnsembleX1 (10-fold cross validation with 3 repeats)"]
["Repeats","Folds","Models"]
[null,null,"RFEnsembleX",null,"XGBEnsembleX",null,"XGBEnsembleX1"]
[null,null,"‡R2CV","R2CV","‡R2CV","R2CV","‡R2CV","R2CV"]
[null,"Fold01",0.74043950000000003,0.70562599999999998,0.93730630000000004,0.81240710000000005,0.49877490000000002,0.46785159999999998]
[null,"Fold02",0.77693869999999998,0.43391390000000002,0.99409530000000002,0.51713209999999998,0.89686489999999996,0.61564240000000003]
[null,"Fold03",0.99999499999999997,0.8145057,1,0.81195340000000005,1,0.53924289999999997]
[null,"Fold04",0.98531990000000003,0.7356762,0.95076229999999995,0.67386310000000005,0.94452519999999995,0.77218249999999999]
["Rep 1","Fold05",0.94118840000000004,0.70382339999999999,0.97888940000000002,0.67490589999999995,0.87225799999999998,0.51765079999999997]
[null,"Fold06",0.89995150000000002,0.77946629999999995,0.88753599999999999,0.8113494,0.89708569999999999,0.82031469999999995]
[null,"Fold07",0.942581,0.36590470000000003,0.97806850000000001,0.7421913,0.96024929999999997,0.48646909999999999]
[null,"Fold08",0.9095259,0.69424490000000005,0.77363219999999999,0.69598859999999996,0.86122989999999999,0.71784800000000004]
[null,"Fold09",0.144205,-0.1715226,2.806401E-2,9.5039370000000005E-3,2.2612819999999999E-2,-0.17621590000000001]
[null,"Fold10",0.76252520000000001,0.66768879999999997,0.58238420000000002,0.52693440000000002,0.86111550000000003,0.76448229999999995]
[null,"Fold01",0.78565229999999997,0.76989479999999999,0.71028340000000001,0.69736790000000004,0.86058800000000002,0.84449700000000005]
[null,"Fold02",0.96733990000000003,0.95500810000000003,0.97946580000000005,0.9255466,0.99533000000000005,0.98809380000000002]
[null,"Fold03",0.68775350000000002,0.20437150000000001,0.50790919999999995,3.1310009999999999E-2,0.1565677,9.0858690000000006E-2]
[null,"Fold04",0.45161109999999999,0.239176,0.38611319999999999,0.28247679999999997,0.5471085,0.37749739999999998]
[null,"Fold05",0.47415170000000001,0.30295830000000001,0.50040169999999995,0.37259530000000002,0.33845730000000002,0.19470480000000001]
["Rep 2","Fold06",0.98179899999999998,0.73474090000000003,0.99677839999999995,0.81314520000000001,0.98239290000000001,0.81956600000000002]
[null,"Fold07",0.85918649999999996,0.85486139999999999,0.91060799999999997,0.88552249999999999,0.88288500000000003,0.85248000000000002]
[null,"Fold08",0.99412900000000004,-2.8904100000000001,1,-0.93214070000000004,1,-2.3836849999999998]
[null,"Fold09",0.93241459999999998,0.50764089999999995,0.89192649999999996,0.6801625,0.96519880000000002,0.35669339999999999]
[null,"Fold10",0.22313849999999999,0.1365615,0.38445079999999998,0.34975970000000001,0.2152094,0.16807749999999999]
[null,"Fold01",0.97591410000000001,0.33050770000000002,0.91585899999999998,0.46779959999999998,0.9746416,5.0170230000000003E-2]
[null,"Fold02",0.94587929999999998,0.75114669999999994,0.99579110000000004,0.89687269999999997,0.64543150000000005,0.540605]
[null,"Fold03",0.997668,0.80097269999999998,1,0.81219929999999996,1,0.89012119999999995]
[null,"Fold04",0.81413849999999999,0.77681840000000002,0.91623060000000001,0.87803180000000003,0.82559709999999997,0.80533379999999999]
["Rep 3","Fold05",0.7794835,0.18916369999999999,0.81359459999999995,-7.4139930000000007E-2,0.66768369999999999,0.13378190000000001]
[null,"Fold06",0.26892450000000001,-0.56297799999999998,0.18098729999999999,-0.47027469999999999,0.35968040000000001,-1.315178]
[null,"Fold07",0.29915429999999998,-0.6980362,0.30181999999999998,-0.76672269999999998,0.131462,-2.3714269999999999E-2]
[null,"Fold08",0.92902830000000003,0.87538170000000004,0.85991519999999999,0.83662369999999997,0.91919410000000001,0.86544829999999995]
[null,"Fold09",0.87189079999999997,0.73933309999999997,0.90016870000000004,0.82469369999999997,0.8288375,0.68241039999999997]
[null,"Fold10",0.96462049999999999,0.94735800000000003,0.98358699999999999,0.93398479999999995,0.96173699999999995,0.91518849999999996]
[null,"Average",{"$f":"AVERAGE(C9:C24)","v":0.7781861000000001},{"$f":"AVERAGE(D9:D38)","v":0.38979328333333335},{"$f":"AVERAGE(E9:E38)","v":0.77488762366666653},{"$f":"AVERAGE(F9:F38)","v":0.49070144389999992},{"$f":"AVERAGE(G9:G38)","v":0.73575729066666651},{"$f":"AVERAGE(H9:H38)","v":0.37928063500000003}]
[]
["B.- Base Models RF1, XGB & KNN (20-fold cross validation with 3 repeats)"]
["Repeats","Folds","Models"]
[null,null,"RF1",null,"XGB",null,"KNN"]
[null,null,"‡R2CV","R2CV","‡R2CV","R2CV","‡R2CV","R2CV"]
[null,"Fold01",0.58884449999999999,0.5625097,0.60601989999999994,0.59664910000000004,0.50004059999999995,0.49328139999999998]
[null,"Fold02",0.33338279999999998,0.1936947,0.41788039999999999,0.32757409999999998,0.1944854,-6.720959E-2]
[null,"Fold03",0.63593750000000004,0.52139840000000004,0.68609699999999996,0.40900740000000002,0.48972080000000001,0.38677299999999998]
[null,"Fold04",0.71318579999999998,0.62548559999999997,0.64860119999999999,0.47410330000000001,0.67249029999999999,0.63331570000000004]
[null,"Fold05",0.88628899999999999,0.87461270000000002,0.79889220000000005,0.76180360000000003,0.8762548,0.8562476]
[null,"Fold06",0.7583453,0.72501530000000003,0.76452690000000001,0.68248850000000005,0.82704699999999998,0.8132644]
[null,"Fold07",0.85494190000000003,0.77904010000000001,0.87345479999999998,0.85682530000000001,0.85141460000000002,0.77370859999999997]
[null,"Fold08",0.73154940000000002,0.62675420000000004,0.85464320000000005,0.77193409999999996,0.77084629999999998,0.67371159999999997]
[null,"Fold09",0.56843250000000001,0.55576230000000004,0.70296420000000004,0.69741149999999996,0.54630310000000004,0.54541099999999998]
["Rep 1","Fold10",0.59876189999999996,0.3977888,0.45611659999999998,8.360969E-2,0.53682410000000003,0.35494130000000002]
[null,"Fold11",0.50918019999999997,0.50495509999999999,0.6867664,0.65883449999999999,0.43423309999999998,0.31648270000000001]
[null,"Fold12",0.86753740000000001,0.71614160000000004,0.76706370000000001,0.72271079999999999,0.91886270000000003,0.77353490000000003]
[null,"Fold13",0.85680869999999998,0.73587170000000002,0.8696682,0.81795620000000002,0.80066619999999999,0.71033570000000001]
[null,"Fold14",0.80970759999999997,0.72932229999999998,0.89130719999999997,0.84129019999999999,0.6865192,0.63144100000000003]
[null,"Fold15",0.15621090000000001,-0.1388017,0.52028669999999999,0.47062219999999999,0.12785969999999999,-0.30455090000000001]
[null,"Fold16",0.65388809999999997,0.57896519999999996,0.85549520000000001,0.80604799999999999,0.53807959999999999,0.53767419999999999]
[null,"Fold17",0.90499399999999997,0.66865249999999998,0.72490049999999995,0.60055780000000003,0.94834010000000002,0.74368469999999998]
[null,"Fold18",0.2337564,0.1655866,0.21060139999999999,0.1120915,0.3718245,0.26430690000000001]
[null,"Fold19",0.93150270000000002,0.83353449999999996,0.92736549999999995,0.88929709999999995,0.73897060000000003,0.69796199999999997]
[null,"Fold20",0.80008959999999996,0.77800619999999998,0.7762386,0.75952989999999998,0.70136359999999998,0.69569199999999998]
[null,"Fold01",0.80840210000000001,0.74135340000000005,0.70145400000000002,0.69850520000000005,0.65446539999999997,0.64010639999999996]
[null,"Fold02",0.86423019999999995,0.74974949999999996,0.90189160000000002,0.81024759999999996,0.77056000000000002,0.64805489999999999]
[null,"Fold03",0.89966860000000004,0.7418517,0.81916880000000003,0.71022680000000005,0.80562540000000005,0.73893010000000003]
[null,"Fold04",0.4334829,0.37992019999999999,0.41770190000000001,0.39630710000000002,0.1805079,9.6932210000000005E-2]
[null,"Fold05",0.70277559999999994,0.69122640000000002,0.66842279999999998,0.66624680000000003,0.58772360000000001,0.55328739999999998]
[null,"Fold06",0.3613751,3.3603479999999998E-2,0.32391690000000001,0.1325711,0.3549213,2.0420759999999999E-3]
[null,"Fold07",6.2451909999999998E-3,-0.59014670000000002,0.1396095,-0.33019949999999998,1.1014110000000001E-2,-0.6117513]
[null,"Fold08",0.9650339,0.96350550000000001,0.8822565,0.84960820000000004,0.95526440000000001,0.93511120000000003]
[null,"Fold09",0.68533599999999995,0.66668050000000001,0.54368170000000005,0.48548049999999998,0.82234019999999997,0.80862120000000004]
["Rep 2","Fold10",0.56326699999999996,0.54968150000000005,0.4778019,0.33296619999999999,0.4223942,0.3105135]
[null,"Fold11",0.6709138,0.4681341,0.75306419999999996,0.62926289999999996,0.55996170000000001,0.435201]
[null,"Fold12",0.94445630000000003,0.75936990000000004,0.87401269999999998,0.76470819999999995,0.92141399999999996,0.79479650000000002]
[null,"Fold13",0.54772120000000002,0.44656299999999999,0.39862019999999998,0.31066120000000003,0.3992425,0.33271869999999998]
[null,"Fold14",0.72457749999999999,0.69359340000000003,0.684056,0.65155359999999996,0.77961139999999995,0.76429309999999995]
[null,"Fold15",0.7734432,0.67549820000000005,0.60269969999999995,0.54917389999999999,0.86920350000000002,0.84404939999999995]
[null,"Fold16",0.61615169999999997,0.41303489999999998,0.58417980000000003,0.43691530000000001,0.49336239999999998,0.29898400000000003]
[null,"Fold17",0.7638971,0.62719230000000004,0.81358699999999995,0.7970701,0.4041207,0.2406826]
[null,"Fold18",0.80036269999999998,0.73919360000000001,0.82455109999999998,0.80131830000000004,0.73724029999999996,0.71215139999999999]
[null,"Fold19",0.75982629999999995,0.71176260000000002,0.85618030000000001,0.82377279999999997,0.87577839999999996,0.82485929999999996]
[null,"Fold20",0.79129729999999998,0.64418310000000001,0.84633780000000003,0.78707590000000005,0.80498250000000005,0.75220319999999996]
[null,"Fold01",0.50837840000000001,0.41154800000000002,0.40833370000000002,0.30603029999999998,0.58206599999999997,0.36187989999999998]
[null,"Fold02",0.68482229999999999,0.51200060000000003,0.7915084,0.64569149999999997,0.62035309999999999,0.4668157]
[null,"Fold03",0.80225449999999998,0.76076049999999995,0.94896139999999995,0.91643070000000004,0.70339830000000003,0.64152509999999996]
[null,"Fold04",0.55939899999999998,0.5400066,0.65119199999999999,0.60481059999999998,0.52985380000000004,0.4749372]
[null,"Fold05",0.5261846,0.27641510000000002,0.7021075,0.47307490000000002,0.41959079999999999,1.207915E-2]
[null,"Fold06",0.88037259999999995,0.83593090000000003,0.84233639999999999,0.76559120000000003,0.81591329999999995,0.76105929999999999]
[null,"Fold07",0.85454609999999998,0.72466660000000005,0.82128630000000002,0.66916070000000005,0.85104310000000005,0.70460409999999996]
[null,"Fold08",0.7245762,0.59556109999999995,0.61248720000000001,0.58879559999999997,0.54891540000000005,0.44441560000000002]
[null,"Fold09",0.72719860000000003,0.44717180000000001,0.6032613,0.27035749999999997,0.78238410000000003,0.39941969999999999]
["Rep 3","Fold10",0.7152115,0.63249920000000004,0.66034389999999998,0.6555628,0.5933387,0.56651130000000005]
[null,"Fold11",0.79229579999999999,0.62618130000000005,0.74202800000000002,0.6998219,0.79231830000000003,0.68895519999999999]
[null,"Fold12",0.97392610000000002,0.83476729999999999,0.95947139999999997,0.88450960000000001,0.93672949999999999,0.88447160000000002]
[null,"Fold13",0.87191450000000004,0.84827079999999999,0.95100260000000003,0.9067288,0.95819520000000002,0.87695719999999999]
[null,"Fold14",0.13359260000000001,5.8129030000000003E-3,0.21868280000000001,0.1200263,0.1165108,-4.5044420000000002E-2]
[null,"Fold15",0.62635790000000002,0.61829029999999996,0.75042719999999996,0.72285080000000002,0.73361019999999999,0.72795160000000003]
[null,"Fold16",0.60983929999999997,0.60854090000000005,0.62049209999999999,0.61133479999999996,0.66202280000000002,0.65213900000000002]
[null,"Fold17",0.74071810000000005,0.72314219999999996,0.72689579999999998,0.72326840000000003,0.6442061,0.55237670000000005]
[null,"Fold18",0.95090249999999998,0.74555800000000005,0.81976660000000001,0.69576159999999998,0.87980910000000001,0.76601410000000003]
[null,"Fold19",0.4429305,0.2468041,0.79549119999999995,0.49289690000000003,0.30705189999999999,0.1221921]
[null,"Fold20",0.86791370000000001,0.83180730000000003,0.80889129999999998,0.79959440000000004,0.86394959999999998,0.84983319999999996]
[null,"Average",{"$f":"AVERAGE(C69:C104)","v":0.68527818586111111},{"$f":"AVERAGE(D66:D104)","v":0.56898288930769236},{"$f":"AVERAGE(E63:E104)","v":0.69647060952380979},{"$f":"AVERAGE(F66:F104)","v":0.59377605897435892},{"$f":"AVERAGE(G45:G104)","v":0.63805233849999998},{"$f":"AVERAGE(H66:H104)","v":0.52284035425641018}]

{"sheet":"S1.5","index":5,"n_rows":43,"n_cols":9,"rows_kept":43,"cut":false,"hidden":false,"merged":[[0,0,0,9],[1,0,1,9],[2,0,2,9],[20,0,20,9],[21,0,21,9],[17,0,17,9],[18,0,18,9],[19,0,19,9],[3,0,3,9],[4,0,4,9],[5,0,5,9],[6,0,6,9],[7,0,7,9],[8,0,8,9],[9,0,9,9],[10,0,10,9],[16,0,16,9],[11,0,11,9],[12,0,12,9],[13,0,13,9],[14,0,14,9],[15,0,15,9]]}
[" Descriptor selection by Recursive Feature Elimination (RFE) with Random Forest on the training set (141 molecules): "]
["The best performance based on the Root-Mean Square-Error (RMSEcv) corresponded to a subset of 61 descriptor variables"]
["ranked according to their significance in predicting the Effective Permeability (logPe) values."]
[" [1] \"tpsaEfficiency\"      \"TopoPSA\"        \"XLogP\"            \"MDEO.11\"       "]
[" [5]  \"ALogP\"                      \"nHBDon\"         \"FNSA.3\"           \"ALogp2\"        "]
[" [9]  \"nAcid\"                         \"RHSA\"              \"RPSA\"               \"PPSA.1\"        "]
["[13] \"DPSA.1\"                     \"PNSA.1\"          \"FNSA.1\"           \"WPSA.1\"        "]
["[17] \"FPSA.1\"                      \"THSA\"            \"nHBAcc\"           \"WTPT.2\"        "]
["[21] \"WTPT.5\"                    \"bpol\"               \"ATSc5\"             \"FNSA.2\"        "]
["[25] \"PNSA.3\"                   \"WTPT.3\"          \"SPC.5\"               \"WNSA.3\"        "]
["[29] \"C2SP2\"                     \"MLogP\"          \"MDEC.11\"            \"RNCG\"          "]
["[33] \"VC.5\"                       \"BCUTw.1h\"      \"ATSc4\"            \"BCUTc.1h\"      "]
["[37] \"MDEC.12\"              \"khs.aasC\"        \"WNSA.1\"           \"MDEC.33\"       "]
["[41] \"TPSA\"                   \"Wnu1.unity\"   \"khs.aaCH\"         \"HybRatio\"      "]
["[45] \"SCH.7\"                       \"SPC.6\"         \"naAromAtom       \"DPSA.3\"        "]
["[49] \"Wlambda1.unity\" \"VCH.7\"             \"SC.5\"                 \"BCUTc.1l\"      "]
["[53] \"WTPT.4\"                    \"FMF\"             \"VPC.5\"               \"MDEC.22\"       "]
["[57] \"BCUTp.1l\"               \"ATSc2\"        \"nAromBond\"          \"fragC\"         "]
["[61] \"PNSA.2\"        "]
[]
["Overall Variable Importance evaluation by  the  models RF, XGB & KNN  used to predict Effective Permeability (logPe)"]
["The 21 most important variables (out of the 61 listed  above) are shown."]
["No","RF","Overall",null,"XGB","Overall",null,"KNN","Overall"]
[1,"tpsaEfficiency  ",100,null,"tpsaEfficiency ",100,null,"tpsaEfficiency  ",100]
[2,"TopoPSA         ",92.68,null,"XLogP          ",57.39,null,"TopoPSA        ",79.38]
[3,"XLogP          ",75.19,null,"nHBDon        ",41.17,null,"XLogP          ",68.739999999999995]
[4,"ALogP           ",61.93,null,"ALogP         ",19.77,null,"FNSA.3          ",67.28]
[6,"MDEO.11          ",61.4,null,"ATSc5          ",14.46,null,"MDEO.11         ",64.58]
[7,"ALogp2          ",59.85,null,"TopoPSA       ",13.93,null,"nHBDon          ",61.94]
[8,"nHBDon          ",48.33,null,"BCUTc.1h        ",13.76,null,"RHSA            ",61.57]
[9,"FNSA.3           ",45.24,null,"FNSA.3        ",13.26,null,"RPSA             ",61.57]
[10,"nHBAcc        ",39.74,null,"WTPT.5         ",10.8,null,"ALogP           ",61.29]
[11,"THSA           ",36.26,null,"nAcid         ",10.53,null,"ALogp2          ",55.25]
[12,"DPSA.1         ",36.229999999999997,null,"MDEO.11        ",10.52,null,"nHBAcc           ",54.86]
[13,"RHSA           ",35.520000000000003,null,"FMF              ",7.61,null,"DPSA.1          ",53.42]
[14,"PPSA.1          ",33.619999999999997,null,"WTPT.2          ",7.47,null,"MLogP           ",52.23]
[15,"RPSA            ",33.53,null,"C2SP2          ",6.68,null,"FPSA.1         ",50.3]
[16,"FNSA.1          ",33.340000000000003,null,"Wnu1.unity       ",5.89,null,"FNSA.1           ",50.3]
[17,"FPSA.1         ",33.299999999999997,null,"MDEC.11         ",5.69,null,"TPSA            ",48.58]
[18,"PNSA.1           ",31.08,null,"PPSA.1         ",5,null,"THSA            ",48.25]
[19,"WTPT.3           ",27.1,null,"VCH.7            ",4.9000000000000004,null,"PNSA.3          ",46.82]
[20,"nAcid           ",25.96,null,"naAromAtom     ",3.8,null,"BCUTc.1h         ",46.58]
[21,"WPSA.1           ",25.82,null,"bpol          ",3.72,null,"MDEC.22         ",46.47]

{"sheet":"S1.6","index":6,"n_rows":4523,"n_cols":5,"rows_kept":4523,"cut":false,"hidden":false,"merged":[[0,0,0,4],[1,0,1,4]]}
["Dataset containing 4520 molecules with recorded activity data submitted at PostEra/ Predictions on the Effective Permeability (logPe) of the molecules at pH 7.4 "]
[" performed by the ensemble models  RFEnsembleX, XGBEnsembleX, XGBEnsembleX1."]
["ID","SMILES","RFEnsembleX","XGBEnsembleX","XGBEnsembleX1"]
[1,"CN1CCCC1c1cccnc1",-5.3130943333333098,-5.4148797988891602,-5.9177308082580602]
[2,"c1ccc2[nH]ccc2c1",-5.5941879999999804,-5.6100177764892596,-5.9177308082580602]
[3,"c1ccncc1",-6.1124696666666596,-5.9841899871826199,-6.3898959159851101]
[4,"CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12",-6.62106499999999,-6.9379186630248997,-6.5772323608398402]
[5,"CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12",-6.3797936666666599,-6.6225547790527299,-6.3386292457580602]
[6,"CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1",-6.6380596666666598,-6.9189748764038104,-6.55002737045288]
[7,"CS(=O)(=O)NCCc1cccc2c3c([nH]c12)CN(S(C)(=O)=O)CC3",-7.1879486666666503,-7.2031207084655797,-7.0939683914184597]
[8,"CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12",-7.0928253333333204,-7.0648546218872097,-7.0939683914184597]
[9,"NS(=O)(=O)c1cc2cc(F)ccc2[nH]1",-7.5533659999999996,-7.2682828903198198,-7.5723285675048801]
[10,"CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1",-7.1969666666666603,-7.0843782424926802,-7.2159981727600098]
[11,"CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1",-6.60756533333333,-6.8774461746215803,-6.5772323608398402]
[12,"CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1",-7.0777226666666699,-6.9460353851318404,-7.1096425056457502]
[13,"CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1",-6.6489386666666599,-6.8309373855590803,-6.5772323608398402]
[14,"Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1",-6.5727286666666602,-6.7661199569702104,-6.5772323608398402]
[15,"Cc1ccc(CCCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1",-6.2281233333333201,-6.54769039154053,-6.3386292457580602]
[16,"NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1",-5.2646676666666599,-5.3399124145507804,-5.9673991203308097]
[17,"NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1",-5.2632723333333198,-5.3399124145507804,-5.9673991203308097]
[18,"NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1",-4.7410623333333302,-4.9164705276489302,-4.79520463943481]
[19,"NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1",-5.3936649999999799,-5.5640497207641602,-5.9673991203308097]
[20,"NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1",-6.6619966666666697,-6.4831337928771999,-6.4963250160217303]
[21,"NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O",-6.4521160000000002,-6.4347729682922399,-6.2119202613830602]
[22,"NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1",-5.0769896666666501,-5.1574754714965803,-5.9177308082580602]
[23,"NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1",-6.3725546666666597,-6.2807359695434597,-5.9927892684936497]
[24,"NC(=O)[C@H]1CC(Cc2cnco2)=C[C@H]1c1cccc(Cl)c1",-6.5058406666666597,-6.4347729682922399,-6.2119202613830602]
[25,"NC(=O)[C@H]1CC(CC2CC2)=C[C@H]1c1cccc(Cl)c1",-5.45560466666665,-5.4604139328002903,-5.9673991203308097]
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[1183,"Cc1ccncc1NC(=O)CCCBr",-6.1815083333333298,-6.2096633911132804,-6.1808018684387198]
[1184,"Cc1ccncc1NC(=O)NCCBr",-6.2442046666666604,-6.3881454467773402,-6.1613335609436]
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[1186,"O=C(NCCBr)Nc1cccnc1",-6.4756900000000002,-6.6384177207946804,-6.5772323608398402]
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[1308,"O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1",-5.7979549999999902,-5.7972736358642596,-5.98439645767212]
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[1556,"N#Cc1nccc(-c2nc3ccccc3s2)n1",-6.22710733333333,-6.2121157646179199,-6.2393546104431197]
[1557,"N#Cc1ncnc(-c2nc3ccccc3s2)n1",-6.4274426666666704,-6.4039745330810502,-6.2393546104431197]
[1558,"O=C(CCl)N1CCN([C@@H](c2cccc(Cl)c2)c2ccc(Cl)s2)CC1",-5.0339966666666598,-5.1574754714965803,-5.9177308082580602]
[1559,"CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1",-6.4453703333333303,-6.4347729682922399,-6.2119202613830602]
[1560,"N=C(N)N1C(C(=O)NC(CCS)C(=O)C(N)=O)CC2CC21",-6.4001106666666603,-6.7352237701415998,-6.3386292457580602]
[1561,"CC(CCCN(C)CCO)Nc1ncnn2c(Br)ccc12",-6.432061,-6.39498043060303,-6.35520362854004]
[1562,"CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1",-5.7356199999999902,-5.9692082405090297,-6.3339591026306197]
[1563,"CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1",-6.5838789999999996,-6.78352975845337,-6.5772323608398402]
[1564,"CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12",-6.5529536666666699,-6.5226206779479998,-6.41642093658447]
[1565,"NC(=O)c1nc(O)c2ccc(F)n2n1",-7.5270313333333299,-7.2682828903198198,-7.64457035064697]
[1566,"CN(CCO)CCCCNc1ncnn2c(F)ccc12",-6.2746976666666603,-6.4759931564331099,-6.3658342361450204]
[1567,"CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1",-5.5646076666666504,-5.7167587280273402,-5.79052639007568]
[1568,"CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1",-6.6760056666666703,-6.9026832580566397,-6.5772323608398402]
[1569,"CCC(C)Oc1nc(C(N)=O)nn2c(Cl)ccc12",-6.4977096666666698,-6.4527015686035201,-6.2393546104431197]
[1570,"NC(=O)c1nc(O)c2ccc(Cl)n2n1",-7.5412019999999904,-7.3380432128906197,-7.64457035064697]
[1571,"NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1",-7.5091793333333303,-7.3380432128906197,-7.5723285675048801]
[1572,"CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-7.2704436666666599,-7.1589398384094203,-7.19439792633057]
[1573,"NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1",-7.1956809999999898,-7.2031207084655797,-7.19439792633057]
[1574,"CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-7.4108859999999996,-7.2031207084655797,-7.4115753173828098]
[1575,"CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-6.3865049999999997,-6.5190691947937003,-6.4438552856445304]
[1576,"NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1",-6.74980433333333,-7.0119524002075204,-6.89334964752197]
[1577,"COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-7.0546636666666602,-7.0479164123535201,-7.2159981727600098]
[1578,"CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-6.6123763333333301,-6.8774461746215803,-6.5772323608398402]
[1579,"NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)c1",-7.0332266666666596,-7.0004258155822798,-6.9829998016357404]
[1580,"CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br",-6.3593459999999897,-6.4895200729370099,-6.3072814941406197]
[1581,"NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1",-6.5845056666666597,-6.6963596343994096,-6.5772323608398402]
[1582,"CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1",-6.36611499999999,-6.3941731452941903,-6.1448187828064]
[1583,"NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2",-6.3458876666666599,-6.6842536926269496,-6.3386292457580602]
[1584,"NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2",-6.5928789999999902,-6.4468398094177202,-6.4332246780395499]
[1585,"N=C(N)CCS(=O)(=O)NCCc1ccccc1",-6.6700026666666599,-6.9126815795898402,-6.55002737045288]
[1586,"CC(C(=N)N)S(=O)(=O)NCCc1ccccc1",-7.2263039999999901,-7.1778836250305202,-7.0939683914184597]
[1587,"N=C(N)CS(=O)(=O)NCCc1ccccc1",-7.23717733333332,-7.2031207084655797,-7.19439792633057]
[1588,"N=C(N)S(=O)(=O)NCCc1ccccc1",-6.7519449999999903,-7.0119524002075204,-6.89334964752197]
[1589,"CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1",-6.7524620000000004,-6.9677715301513699,-6.89334964752197]
[1590,"CS(=O)(=O)NCC(CC(=N)N)c1ccccc1",-7.1878613333333199,-7.1778836250305202,-7.0939683914184597]
[1591,"CS(=O)(=O)NCCc1ccccc1CC(=N)N",-7.2112696666666496,-7.1841769218444798,-7.0939683914184597]
[1592,"CS(=O)(=O)NCCc1ccccc1C(=N)N",-7.2564913333333303,-7.23514699935913,-7.0939683914184597]
[1593,"CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1",-7.0651443333333299,-7.1060414314270002,-7.0939683914184597]
[1594,"CS(=O)(=O)NCCc1cccc(CC(=N)N)c1",-7.2153576666666499,-7.1841769218444798,-7.0939683914184597]
[1595,"CS(=O)(=O)NCCc1ccccc1CC(=N)N",-7.2341896666666603,-7.2031207084655797,-7.19439792633057]
[1596,"CS(=O)(=O)NC(Cc1ccccc1)C(=N)N",-6.64682366666666,-6.9126815795898402,-6.55002737045288]
[1597,"CS(=O)(=O)NCC(C(=N)N)c1ccccc1",-7.1615223333333304,-7.2031207084655797,-7.0939683914184597]
[1598,"CS(=O)(=O)NCCc1ccccc1C(=N)N",-7.2222223333333302,-7.2540907859802202,-7.0939683914184597]
[1599,"CS(=O)(=O)NCCc1cccc(C(=N)N)c1",-7.2016146666666598,-7.2031207084655797,-7.0939683914184597]
[1600,"CS(=O)(=O)NCCc1ccc(C(=N)N)cc1",-7.25728333333333,-7.23514699935913,-7.0939683914184597]
[1601,"CS(=O)(=O)NCCc1cccc(CC(=N)N)c1",-7.0465336666666598,-7.0362811088562003,-7.0939683914184597]
[1602,"CS(=O)(=O)NCCc1cccc(C(=N)N)c1",-7.1939179999999903,-7.23514699935913,-7.0939683914184597]
[1603,"CCNc1ncc(C#N)cc1Cc1nnc(C)s1",-6.5926479999999898,-6.7428283691406197,-6.5138530731201199]
[1604,"COC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(C)NC(=O)OC(C)(C)C)cc2)c(Br)c1",-6.6682616666666696,-6.49556684494019,-6.4963250160217303]
[1605,"COCc1ncc(NS(=O)(=O)c2ccc(C3(C#N)CC3)cc2)c(C)n1",-6.2959869999999896,-6.4389510154724103,-6.1192688941955602]
[1606,"CNC(=O)c1ccc(CS(=O)(=O)NCC(F)(F)c2ccc(F)cc2F)cc1",-6.3313003333333304,-6.41805124282837,-6.3658342361450204]
[1607,"COc1ccccc1C1(CNC(=O)C(=O)NCc2ccc(-c3noc(C)n3)cc2)CCC1",-6.4078883333333296,-6.4310107231140101,-6.35520362854004]
[1608,"C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1",-6.6378499999999896,-6.89373779296875,-6.5772323608398402]
[1609,"CCc1ccc(-c2noc(C(C)NC(=O)C(=O)NC(C)c3ccc(S(=O)(=O)NC)cc3)n2)cc1",-6.4343616666666597,-6.4484205245971697,-6.35520362854004]
[1610,"Cc1nc(-c2ccc(CNC(=O)C(=O)NCc3ccc(S(=O)(=O)N(C)C(C)C)cc3)cc2)no1",-6.58315933333333,-6.47933053970337,-6.4963250160217303]
[1611,"CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1",-6.9868559999999897,-6.9494557380676296,-6.9829998016357404]
[1612,"N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1",-6.1017716666666599,-6.17718553543091,-6.1448187828064]
[1613,"C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1",-5.7766053333333103,-5.7049403190612802,-5.9177308082580602]
[1614,"CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1",-6.6456933333333303,-6.5513677597045898,-6.6377253532409703]
[1615,"CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1",-5.5805619999999898,-5.6529603004455602,-5.6999917030334499]
[1616,"COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C",-6.1398033333333304,-6.4246072769165004,-6.1613335609436]
[1617,"CS(=O)(=O)NCc1cccc(C2=C(C(=O)Nc3cccnc3)N(C(=O)CCl)Cc3ccccc32)c1",-6.6210170000000002,-6.49556684494019,-6.4963250160217303]
[1618,"NS(=O)(=O)c1ccc2sc(CC3=C(C(=O)Nc4cccnc4)N(C(=O)CCl)Cc4ccccc43)cc2c1",-6.6696216666666697,-6.49556684494019,-6.4963250160217303]
[1619,"Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1",-6.2552393333333196,-6.4310107231140101,-6.35520362854004]
[1620,"Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1",-6.5552659999999898,-6.3450946807861301,-6.4466567039489702]
[1621,"C/C=C(\\C=C\\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21",-6.6301856666666596,-6.45430707931519,-6.4332246780395499]
[1622,"Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2",-6.2494433333333204,-6.0185079574584996,-5.8584938049316397]
[1623,"Cc1nn(-c2ccc(Cl)cc2)c2c1C1(CCCCC1)SCC(=O)N2",-6.38149199999999,-6.0761413574218803,-5.6561651229858398]
[1624,"COc1ccc(-n2nc(C)c3c2NC(=O)CSC32CCCCC2)cc1",-6.3833789999999899,-6.3501734733581499,-6.35520362854004]
[1625,"Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2",-6.5239353333333296,-6.3031649589538601,-6.4466567039489702]
[1626,"COC1CCC(C2CCN(C(C)(C)O)CN2)CC1O",-6.6353280000000003,-6.4344067573547399,-6.4332246780395499]
[1627,"O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1",-5.4347439999999896,-5.5349483489990199,-5.9673991203308097]
[1628,"COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1",-5.0895843333333204,-5.2130384445190403,-5.9177308082580602]
[1629,"COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1",-5.5412366666666504,-5.6297760009765598,-5.9673991203308097]
[1630,"COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1",-6.5228696666666597,-6.3450789451599103,-6.4332246780395499]
[1631,"CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12",-6.0513226666666604,-5.9807195663452104,-6.057861328125]
[1632,"CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12",-6.0445549999999901,-5.9841899871826199,-6.3898959159851101]
[1633,"O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cc3ccccc23)C1",-5.2587429999999902,-5.3594617843627903,-5.9673991203308097]
[1634,"O=C(CCl)N1Cc2ccccc2[C@H](c2cc(Cl)cc3ccccc23)C1",-4.7388320000000004,-4.9164705276489302,-4.79520463943481]
[1635,"COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1",-4.7341470000000001,-4.9647188186645499,-4.79520463943481]
[1636,"COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1",-5.8570253333333202,-5.7972736358642596,-5.98439645767212]
[1637,"COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1",-5.5268019999999796,-5.6163911819457999,-5.9673991203308097]
[1638,"N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1",-6.2670336666666602,-6.5220470428466797,-6.5324993133544904]
[1639,"O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1",-6.5868349999999998,-6.4831337928771999,-6.4963250160217303]
[1640,"Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1",-6.3647970000000003,-6.50705814361572,-6.2393546104431197]
[1641,"CCNc1ncc(C#N)cc1CCC(=N)N",-7.0107053333333198,-6.9908404350280797,-6.8825702667236301]
[1642,"NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1",-6.1171003333333296,-6.2721757888793901,-6.2393546104431197]
[1643,"NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1",-6.6329996666666702,-6.7727341651916504,-6.6552534103393599]
[1644,"NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1",-6.6279399999999997,-6.7564978599548304,-6.7183537483215297]
[1645,"NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1",-6.5917226666666604,-6.6730680465698198,-6.5138530731201199]
[1646,"O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1",-6.0067959999999898,-6.0078630447387704,-6.057861328125]
[1647,"O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1",-5.9561043333333297,-5.9728546142578098,-6.057861328125]
[1648,"O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1",-5.8919976666666596,-5.9604215621948198,-6.057861328125]
[1649,"O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1",-6.4975626666666697,-6.4646787643432599,-6.41642093658447]
[1650,"O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1",-6.4428723333333302,-6.4240789413452104,-6.3493194580078098]
[1651,"O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1",-6.33242833333333,-6.2661461830139196,-6.4332246780395499]
[1652,"O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1",-6.5504826666666602,-6.34645795822144,-6.4332246780395499]
[1653,"O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1",-6.2761783333333296,-6.1781973838806197,-6.4332246780395499]
[1654,"O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1",-6.4306926666666602,-6.2842736244201696,-6.4332246780395499]
[1655,"Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2[N+](=O)O)c1",-5.9035056666666499,-5.8888754844665501,-6.0408639907836896]
[1656,"Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1",-6.5040106666666597,-6.7081780433654803,-6.5772323608398402]
[1657,"CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12",-7.3858579999999998,-7.1778836250305202,-7.4115753173828098]
[1658,"N#Cc1ccc(CNC(=O)N2CCOCC2)nc1",-6.5299843333333296,-6.6963596343994096,-6.5772323608398402]
[1659,"Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1",-6.6820696666666697,-6.49556684494019,-6.4963250160217303]
[1660,"CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr",-6.16528866666666,-6.2696828842163104,-6.1192688941955602]
[1661,"CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr",-6.4400529999999998,-6.4359874725341797,-6.35520362854004]
[1662,"CS(=O)(=O)NCCc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr",-6.2747916666666601,-6.3769326210021999,-6.2712984085082999]
[1663,"CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1",-6.29776899999999,-6.3306288719177202,-6.35520362854004]
[1664,"CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1",-6.1559196666666596,-6.2571868896484402,-5.9147682189941397]
[1665,"CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1",-6.3385963333333297,-6.4185776710510298,-6.35520362854004]
[1666,"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1",-6.3778259999999998,-6.3480386734008798,-6.35520362854004]
[1667,"O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr",-6.2457539999999998,-6.5124549865722701,-6.3658342361450204]
[1668,"O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1",-6.6048456666666704,-6.3951849937439,-6.4963250160217303]
[1669,"CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr",-6.3204596666666601,-6.4185776710510298,-6.35520362854004]
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[1893,"CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2cccnc2)cc1",-6.4915773333333302,-6.4484205245971697,-6.35520362854004]
[1894,"Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1",-6.5541056666666604,-6.4072632789611799,-6.4332246780395499]
[1895,"CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1",-6.2395746666666598,-6.40167236328125,-6.1027808189392099]
[1896,"CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1",-6.3284926666666603,-6.4001226425170898,-6.2752995491027797]
[1897,"CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1",-6.3884543333333301,-6.4484834671020499,-6.5597043037414604]
[1898,"CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1",-6.4915773333333302,-6.4484205245971697,-6.35520362854004]
[1899,"Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1",-6.1193896666666596,-6.2397770881652797,-5.9147682189941397]
[1900,"Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1",-6.2260753333333296,-6.40167236328125,-6.1027808189392099]
[1901,"Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1",-6.1217996666666599,-6.2397770881652797,-5.9147682189941397]
[1902,"Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1",-6.6393083333333296,-6.49556684494019,-6.4963250160217303]
[1903,"CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1",-6.6336363333333299,-6.45430707931519,-6.4963250160217303]
[1904,"CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1",-6.6618996666666597,-6.47933053970337,-6.4963250160217303]
[1905,"Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1",-6.6571036666666696,-6.4719696044921902,-6.4332246780395499]
[1906,"Cc1ccncc1NC(=O)c1cncc(NC(=O)Nc2ccccc2)c1",-6.2252956666666597,-6.2571868896484402,-5.9147682189941397]
[1907,"Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1",-6.6679190000000004,-6.4595365524292001,-6.4963250160217303]
[1908,"Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1",-5.9687026666666601,-5.9332771301269496,-6.057861328125]
[1909,"NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O",-6.39696966666666,-6.4895200729370099,-6.3072814941406197]
[1910,"COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1",-6.6686936666666599,-6.49556684494019,-6.4963250160217303]
[1911,"O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1",-6.0113689999999904,-5.9315938949584996,-6.057861328125]
[1912,"O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O",-5.8995363333333204,-5.9208440780639604,-6.057861328125]
[1913,"O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1",-6.5386406666666597,-6.4468398094177202,-6.4332246780395499]
[1914,"Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1",-6.4163206666666603,-6.4759931564331099,-6.3658342361450204]
[1915,"CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1",-5.9048209999999903,-5.8064031600952104,-6.0081930160522496]
[1916,"O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1",-6.6157503333333301,-6.4468398094177202,-6.4332246780395499]
[1917,"O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1",-5.6221843333333199,-5.6642966270446804,-6.0320262908935502]
[1918,"CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1",-6.3520086666666602,-6.4580645561218297,-6.2752995491027797]
[1919,"NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1",-6.6048966666666704,-6.4250907897949201,-6.7008256912231401]
[1920,"CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1",-5.4192099999999801,-5.4963226318359402,-5.9177308082580602]
[1921,"O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1",-6.7233623333333403,-6.9379186630248997,-6.8211092948913601]
[1922,"O=C(CCl)N(Cc1cnnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1",-6.66778433333333,-6.8306760787963903,-6.7183537483215297]
[1923,"NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1",-6.3916620000000002,-6.6490182876586896,-6.3658342361450204]
[1924,"C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1",-6.2836266666666596,-6.5298647880554199,-6.3658342361450204]
[1925,"Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNS(N)(=O)=O",-7.1275906666666602,-6.9129939079284703,-7.2001771926879901]
[1926,"NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F",-7.0321186666666602,-7.0479164123535201,-7.1155686378479004]
[1927,"NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ncc[nH]1",-6.4950506666666703,-6.7727956771850604,-6.6819515228271502]
[1928,"N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1",-6.1371493333333298,-6.17718553543091,-6.1448187828064]
[1929,"N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1",-5.94580999999999,-5.9332771301269496,-6.057861328125]
[1930,"N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1",-6.3054849999999902,-6.1781973838806197,-6.4332246780395499]
[1931,"N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1",-5.9651976666666604,-5.9332771301269496,-6.057861328125]
[1932,"N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1",-6.4540783333333298,-6.4662284851074201,-6.1808018684387198]
[1933,"N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1",-6.1914410000000002,-6.2357139587402299,-6.2393546104431197]
[1934,"N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1",-6.49944566666667,-6.3860459327697798,-6.1488199234008798]
[1935,"N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1",-6.6829859999999996,-6.4719696044921902,-6.4963250160217303]
[1936,"N#Cc1ccc(Nc2ncccc2NC(=O)Nc2ccccc2)nc1",-6.10551333333333,-6.0018219947814897,-6.3898959159851101]
[1937,"N#Cc1ccc(Nc2ncccc2NC(=O)Nc2ccccc2)nc1",-5.8073766666666504,-5.7661514282226598,-5.9673991203308097]
[1938,"N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1",-6.6750723333333299,-6.4595365524292001,-6.4963250160217303]
[1939,"N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1",-6.5371800000000002,-6.4527015686035201,-6.3024549484252903]
[1940,"N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1",-6.0446039999999996,-6.1977972984314,-6.0753893852233896]
[1941,"N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1",-6.6127576666666696,-6.4108095169067401,-6.4332246780395499]
[1942,"N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1",-6.5309926666666502,-6.3291153907775897,-6.3835563659668004]
[1943,"N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1",-6.5179553333333304,-6.4291033744812003,-6.3024549484252903]
[1944,"N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1",-6.02761033333333,-5.9717569351196298,-6.3898959159851101]
[1945,"N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1",-6.5443646666666702,-6.6243410110473597,-6.4507527351379403]
[1946,"Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-6.5841756666666598,-6.6730680465698198,-6.5138530731201199]
[1947,"NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-6.4479346666666704,-6.4364652633667001,-6.3024549484252903]
[1948,"O=C(CCl)N1CCC(c2ccc(O)cc2)OC1",-6.4577466666666696,-6.4527015686035201,-6.3024549484252903]
[1949,"O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1",-6.4908210000000004,-6.6892342567443803,-6.5772323608398402]
[1950,"O=C(CCl)N1CCC(c2ccc(S)cc2)OC1",-5.6837673333333196,-5.8144674301147496,-5.79052639007568]
[1951,"O=C(CCl)N1CCC(c2ccc(CS)cc2)OC1",-5.65828199999999,-5.8144674301147496,-5.79052639007568]
[1952,"CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-6.53352033333333,-6.70664405822754,-6.5772323608398402]
[1953,"CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-6.1705683333333301,-6.4545130729675302,-6.3658342361450204]
[1954,"CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-5.8087516666666597,-5.9299893379211399,-5.86399126052856]
[1955,"CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-5.6404096666666499,-5.7908701896667498,-5.79052639007568]
[1956,"CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-5.9485416666666602,-6.23107814788818,-6.2798900604248002]
[1957,"CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1",-5.7577959999999901,-5.8729281425476101,-5.79052639007568]
[1958,"COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1",-5.7256766666666499,-5.5988564491271999,-5.9347281455993697]
[1959,"CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1",-4.9813439999999902,-5.1929492950439498,-4.79520463943481]
[1960,"NC(/C=C/S(=O)(=O)Nc1c[nH]cn1)Cc1ccc2cc[nH]c2c1",-6.6104216666666602,-6.8076858520507804,-6.5772323608398402]
[1961,"COC(=O)c1ccc(C(N)=O)cc1",-6.4479433333333303,-6.7306866645812997,-6.3386292457580602]
[1962,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1",-5.2683403333333203,-5.3427104949951199,-4.79520463943481]
[1963,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1",-6.6027326666666699,-6.4344067573547399,-6.4332246780395499]
[1964,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1",-5.8434439999999901,-5.8762168884277299,-5.98439645767212]
[1965,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1",-6.3986883333333298,-6.2390027046203604,-6.4332246780395499]
[1966,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1",-6.0321639999999999,-5.9682865142822301,-6.057861328125]
[1967,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1",-5.9496869999999902,-5.9332771301269496,-6.057861328125]
[1968,"COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1",-5.7729003333333102,-5.7082495689392099,-5.9177308082580602]
[1969,"COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1",-4.6851653333333401,-4.9298553466796902,-4.79520463943481]
[1970,"COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1",-5.2364943333333196,-5.3525104522705096,-5.9177308082580602]
[1971,"COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1",-4.9629489999999903,-5.0345907211303702,-5.4096655845642099]
[1972,"COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccc(C(C)(C)C)cc5)nc4)cc3o2)cc1",-4.7893759999999999,-4.9298553466796902,-4.79520463943481]
[1973,"CCCCc1ccc(CNc2ccc(-c3ccc4nc(-c5ccc(OC)cc5)oc4c3)cn2)cc1",-4.7207670000000004,-4.9164705276489302,-4.79520463943481]
[1974,"O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1",-5.7972839999999897,-5.7812943458557102,-5.98439645767212]
[1975,"O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1",-5.8240769999999902,-5.8663358688354501,-6.0320262908935502]
[1976,"O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1",-5.7716166666666604,-5.9664511680603001,-5.86399126052856]
[1977,"O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1",-5.9167086666666604,-5.9742445945739702,-5.7734565734863299]
[1978,"Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1",-5.9203866666666602,-5.7917070388793901,-6.3164310455322301]
[1979,"CC(=O)NCCc1c[nH]c2ccc(Cl)cc12",-6.2341486666666599,-6.0942192077636701,-6.4162273406982404]
[1980,"CC(=O)NCCc1c[nH]c2ccccc12",-6.602474,-6.4773888587951696,-6.68723821640015]
[1981,"CC(=O)NCCc1cn(C)c2ccc(F)cc12",-5.5926156666666502,-5.6787605285644496,-5.9673991203308097]
[1982,"CC(=O)OCCc1c[nH]c2ccc(F)cc12",-5.8030836666666499,-5.7494573593139604,-6.3164310455322301]
[1983,"CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12",-6.5192249999999996,-6.4527015686035201,-6.3024549484252903]
[1984,"Cn1c(O)c(ONC(N)=S)c2ccccc21",-6.1170589999999896,-6.4362444877624503,-6.1613335609436]
[1985,"Cn1c(O)c(/N=N/C(N)=O)c2ccccc21",-7.4098843333333297,-7.1333603858947798,-7.4115753173828098]
[1986,"Cn1c(O)c(NOC(N)=S)c2ccccc21",-6.2807963333333303,-6.34661865234375,-6.0707988739013699]
[1987,"Cn1c(O)c(NCC(N)=O)c2ccccc21",-6.7872656666666504,-6.7568168640136701,-6.8825702667236301]
[1988,"Cn1c(O)c(CNC(N)=O)c2ccccc21",-7.2262313333333204,-7.1778836250305202,-7.19439792633057]
[1989,"Cn1c(O)c(/C=C/C(N)=O)c2ccccc21",-6.2245126666666604,-6.49741458892822,-6.4774508476257298]
[1990,"Cn1c(O)c(CCC(N)=O)c2ccccc21",-5.9548693333333196,-6.2397770881652797,-5.9147682189941397]
[1991,"Cn1c(O)c(NCC(N)=O)c2ccccc21",-7.2261159999999798,-7.1778836250305202,-7.0939683914184597]
[1992,"NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1",-7.33209966666666,-7.3380432128906197,-7.2547235488891602]
[1993,"Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O",-7.5149679999999899,-7.3380432128906197,-7.64457035064697]
[1994,"NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1",-7.17201766666666,-7.1308112144470197,-7.2159981727600098]
[1995,"CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O",-7.0937780000000004,-6.9460353851318404,-7.1096425056457502]
[1996,"NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1",-6.8968826666666603,-6.9242186546325701,-6.8825702667236301]
[1997,"NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1",-7.2511159999999899,-7.2540907859802202,-7.0939683914184597]
[1998,"NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1",-7.5359783333333299,-7.3380432128906197,-7.5723285675048801]
[1999,"NS(=O)(=O)N1CCOC(c2cccc(N3CCC(O)CC3)c2)C1",-6.44406533333333,-6.4580645561218297,-6.2752995491027797]
[2000,"CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1",-7.3149646666666603,-7.2540907859802202,-7.19439792633057]
[2001,"CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1",-7.3666116666666603,-7.3380432128906197,-7.3551530838012704]
[2002,"NS(=O)(=O)C1OC(CSCN2CCC(O)CC2)C(O)C1O",-7.5553116666666602,-7.2682828903198198,-7.5723285675048801]
[2003,"NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1",-7.3335776666666597,-7.3380432128906197,-7.4273962974548304]
[2004,"NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1",-6.4626456666666598,-6.7330503463745099,-6.6819515228271502]
[2005,"CCCNC(=O)CCOc1ccc(C)cc1",-5.4697449999999801,-5.5518856048584002,-5.9177308082580602]
[2006,"CCCC1CCC(Oc2ccc(C)cc2)CC1",-4.8139969999999996,-4.9788398742675799,-4.79520463943481]
[2007,"CC1OC(n2cc(N)c(N)nc2=O)C(OCN2CCC(O)CC2)C1O",-7.11938099999999,-7.0843782424926802,-7.2159981727600098]
[2008,"Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O",-7.5441243333333299,-7.3380432128906197,-7.64457035064697]
[2009,"NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1",-6.8679199999999998,-7.1279311180114702,-7.1263480186462402]
[2010,"NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1",-7.3600546666666604,-7.3380432128906197,-7.2547235488891602]
[2011,"CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O",-7.0178833333333301,-7.0004258155822798,-6.9829998016357404]
[2012,"NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1",-7.0104036666666598,-6.9494557380676296,-6.9829998016357404]
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[2014,"NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1",-7.2111339999999897,-7.1843304634094203,-7.0939683914184597]
[2015,"CCCC(O)N1CCC(O)CC1",-6.3957583333333297,-6.39498043060303,-6.35520362854004]
[2016,"CC(C)=CCN1CCC(O)CC1",-6.2753899999999803,-6.0417757034301802,-6.3665590286254901]
[2017,"Cc1cnc(-c2ccsc2)nc1",-6.0449546666666603,-5.9447617530822798,-6.3164310455322301]
[2018,"Cc1ccc(-c2ccsc2)cn1",-5.4193699999999803,-5.4963226318359402,-5.9177308082580602]
[2019,"Cc1ccc(-c2ccsc2)nc1",-5.6949329999999803,-5.7368927001953098,-5.9673991203308097]
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[2355,"COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1",-6.6789100000000001,-6.4719696044921902,-6.4963250160217303]
[2356,"CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc(C(=O)OC)cc1",-6.5879936666666596,-6.4559903144836399,-6.4332246780395499]
[2357,"CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc(C(=O)OC)cc2)n(S(=O)(=O)c2cccnc2)c1",-6.4054356666666603,-6.4074134826660201,-6.35520362854004]
[2358,"CNCc1cc(-c2ccccc2COC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1",-6.6350503333333304,-6.47933053970337,-6.4963250160217303]
[2359,"CNCc1cc(-c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2F)n(S(=O)(=O)c2cccnc2)c1",-6.4288763333333296,-6.4310107231140101,-6.35520362854004]
[2360,"CNCc1cc(-c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1",-6.21925699999999,-6.3957700729370099,-6.5597043037414604]
[2361,"CNCc1cc(-c2cc(OC(=O)c3ccc(S(N)(=O)=O)cc3)ccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.19472299999999,-6.4310107231140101,-6.35520362854004]
[2362,"CNCc1cc(-c2c(F)cccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1",-6.1854183333333204,-6.4185776710510298,-6.35520362854004]
[2363,"NS(=O)(=O)c1ccc(C(=O)OCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1",-6.38751333333333,-6.4310107231140101,-6.35520362854004]
[2364,"CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1",-6.6711093333333302,-6.4719696044921902,-6.4332246780395499]
[2365,"CNC(OC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.3940163333333304,-6.4310107231140101,-6.35520362854004]
[2366,"CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1OC(=O)c1ccc(S(N)(=O)=O)cc1",-6.19472299999999,-6.4310107231140101,-6.35520362854004]
[2367,"CNCC1=CC(OC(=O)c2ccc(S(N)(=O)=O)cc2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1",-6.6709316666666698,-6.49556684494019,-6.4963250160217303]
[2368,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1",-6.1993223333333196,-6.4538130760192898,-6.35520362854004]
[2369,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1",-6.1878103333333199,-6.4185776710510298,-6.35520362854004]
[2370,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1",-6.2799413333333201,-6.5220470428466797,-6.5324993133544904]
[2371,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1",-6.4212713333333298,-6.3480386734008798,-6.35520362854004]
[2372,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)nc2)c1",-6.1946563333333202,-6.4310107231140101,-6.35520362854004]
[2373,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1",-6.4080033333333297,-6.4074134826660201,-6.35520362854004]
[2374,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1",-6.2436076666666596,-6.4185776710510298,-6.35520362854004]
[2375,"CNCc1cc(-c2ccccc2F)n(S(=O)(=COC(=O)c2ccc(S(N)(=O)=O)cc2)c2cccnc2)c1",-6.6238369999999902,-6.4559903144836399,-6.4963250160217303]
[2376,"CCn1nccc1NC(=O)N1CCCCCO1",-6.4656496666666596,-6.4423470497131303,-6.68723821640015]
[2377,"NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1",-6.7260983333333302,-6.9541506767272896,-6.89334964752197]
[2378,"CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1",-6.2682339999999899,-6.5112285614013699,-6.3658342361450204]
[2379,"Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1",-4.6957786666666799,-4.9164705276489302,-4.72131299972534]
[2380,"Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1",-4.7107226666666602,-4.9164705276489302,-4.79520463943481]
[2381,"Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1",-4.9535193333333201,-5.0977811813354501,-4.79520463943481]
[2382,"Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1",-5.12849166666666,-5.1889557838439897,-4.8686695098876998]
[2383,"O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1",-6.3378833333333304,-6.4185776710510298,-6.35520362854004]
[2384,"O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1",-6.6090616666666602,-6.4232425689697301,-6.4332246780395499]
[2385,"Cc1cccc(CCCN2CCC(O)CC2)c1",-5.7386509999999804,-5.7368927001953098,-5.9673991203308097]
[2386,"Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1",-6.2491776666666601,-6.4580645561218297,-6.2752995491027797]
[2387,"Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1",-6.1868736666666599,-6.3658642768859899,-6.3279986381530797]
[2388,"O=C(CCl)N1CCN(C(O)C(O)CN2CCC(O)CC2)CC1",-6.7680819999999997,-7.0629224777221697,-6.89334964752197]
[2389,"NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1",-6.2934253333333299,-6.4580645561218297,-6.2752995491027797]
[2390,"CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1",-6.5349760000000003,-6.3789486885070801,-6.4963250160217303]
[2391,"Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1",-5.4192099999999801,-5.4963226318359402,-5.9177308082580602]
[2392,"Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1",-4.7700620000000002,-4.9164705276489302,-4.79520463943481]
[2393,"Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1",-6.6510526666666703,-6.49556684494019,-6.4332246780395499]
[2394,"Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1",-6.4040366666666602,-6.4310107231140101,-6.35520362854004]
[2395,"Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O",-6.4005286666666601,-6.6156935691833496,-6.8758215904235804]
[2396,"O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1",-5.9922213333333296,-6.2517261505126998,-6.2798900604248002]
[2397,"O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1",-6.3870013333333304,-6.55574655532837,-6.6552534103393599]
[2398,"Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1",-6.5398703333333303,-6.76391696929932,-6.5772323608398402]
[2399,"CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1",-6.4871656666666704,-6.6384177207946804,-6.5772323608398402]
[2400,"CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1",-5.5838743333333198,-5.6297760009765598,-5.9673991203308097]
[2401,"Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1",-6.2293859999999999,-6.47192287445068,-6.3658342361450204]
[2402,"Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1",-6.5313706666666604,-6.3951849937439,-6.4332246780395499]
[2403,"Cc1nc(CN2CCN(C(=O)CCl)CC2)c(NCc2cccc(O)c2)c(=O)[nH]1",-6.2558309999999899,-6.4932999610900897,-6.2480945587158203]
[2404,"O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21",-5.7482073333333199,-5.7368927001953098,-5.9673991203308097]
[2405,"O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21",-6.2495200000000004,-6.5124549865722701,-6.3658342361450204]
[2406,"NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2",-6.2339223333333296,-6.3782520294189498,-6.2393546104431197]
[2407,"NS(=O)(=O)c1ccc2c(c1)N(CNCc1cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c1)CCC2",-6.6367496666666597,-6.45430707931519,-6.4963250160217303]
[2408,"CNCc1cc(-c2ccccc2CN2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1",-6.5483833333333203,-6.3291153907775897,-6.4466567039489702]
[2409,"CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21",-6.45799099999999,-6.1806726455688503,-6.7155909538268999]
[2410,"CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc2c(c1)N(C)CCC2",-6.3247163333333196,-6.1121277809143102,-6.3835563659668004]
[2411,"CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1",-6.5294646666666596,-6.1801805496215803,-6.2706260681152299]
[2412,"CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)n(S(=O)(=O)c2cccnc2)c1",-6.4390093333333196,-6.1116356849670401,-5.9385914802551296]
[2413,"NS(=O)(=O)c1ccc2c(c1)N(CNCc1cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c1)CCC2",-6.6534619999999904,-6.4307088851928702,-6.4963250160217303]
[2414,"CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21",-6.0284749999999896,-5.8573160171508798,-6.34022760391235]
[2415,"CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21",-6.3905260000000004,-6.3630242347717303,-6.35520362854004]
[2416,"CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1N1CCCc2ccc(S(N)(=O)=O)cc21",-6.4162163333333302,-6.3661527633667001,-6.35520362854004]
[2417,"CNCC1=CC(N2CCCc3ccc(S(N)(=O)=O)cc32)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1",-6.4045120000000004,-6.4310107231140101,-6.35520362854004]
[2418,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1N1CCCc2ccc(S(N)(=O)=O)cc21",-6.3292869999999901,-6.4310107231140101,-6.35520362854004]
[2419,"CNCc1cc(-c2ccccc2CN2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1",-6.6183223333333299,-6.4868836402893102,-6.4963250160217303]
[2420,"CNCc1cc(-c2ccccc2F)n(S(=O)(=CN2CCCc3ccc(S(N)(=O)=O)cc32)c2cccnc2)c1",-6.5049903333333203,-6.28867530822754,-6.4162273406982404]
[2421,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1",-6.6013296666666603,-6.4557332992553702,-6.4963250160217303]
[2422,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1",-6.60466633333332,-6.49556684494019,-6.4963250160217303]
[2423,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)nc2)c1",-6.6534619999999904,-6.4307088851928702,-6.4963250160217303]
[2424,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1",-6.6038463333333199,-6.3053507804870597,-6.7155909538268999]
[2425,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1",-6.4682366666666704,-6.4071607589721697,-6.35520362854004]
[2426,"CNCC1=CC(N2CCCc3ccc(S(N)(=O)=O)cc32)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1",-6.6320983333333299,-6.4397540092468297,-6.4963250160217303]
[2427,"CNCc1cc(-c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2F)n(S(=O)(=O)c2cccnc2)c1",-6.6417626666666596,-6.4147295951843297,-6.4963250160217303]
[2428,"CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1",-6.2858409999999898,-6.4310107231140101,-6.35520362854004]
[2429,"CNCc1cc(-c2cc(N3CCCc4ccc(S(N)(=O)=O)cc43)ccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.5603526666666498,-6.3450946807861301,-6.4466567039489702]
[2430,"CNCc1cc(-c2c(F)cccc2N2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1",-6.5856366666666704,-6.4293866157531703,-6.4963250160217303]
[2431,"CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21",-6.6351026666666604,-6.3800282478332502,-6.7786912918090803]
[2432,"CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21",-6.6397060000000003,-6.4147295951843297,-6.4963250160217303]
[2433,"CN1CCCc2ccc(S(N)(=O)=O)c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c21",-6.5869503333333297,-6.4144725799560502,-6.4963250160217303]
[2434,"CN1CCCc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc(S(N)(=O)=O)cc21",-6.6225800000000001,-6.4147295951843297,-6.4332246780395499]
[2435,"CN1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c2ccc(S(N)(=O)=O)cc21",-6.6471603333333302,-6.4307088851928702,-6.4963250160217303]
[2436,"CN1CC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccc(S(N)(=O)=O)cc21",-6.5416613333333196,-6.3291153907775897,-6.4466567039489702]
[2437,"CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.6525339999999904,-6.4307088851928702,-6.4963250160217303]
[2438,"CC1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCCc2ccc(S(N)(=O)=O)cc21",-6.3904929999999904,-6.3661527633667001,-6.35520362854004]
[2439,"CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1",-6.4172806666666604,-6.4759931564331099,-6.3658342361450204]
[2440,"Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1",-6.3853593333333301,-6.4580645561218297,-6.2752995491027797]
[2441,"Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1",-5.9821563333333296,-5.9492564201354998,-6.057861328125]
[2442,"NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2",-6.5456473333333296,-6.8191761970520002,-6.5716276168823198]
[2443,"Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1",-6.6809003333333301,-6.8306760787963903,-6.7183537483215297]
[2444,"NS(=O)(=O)c1ccc2c(c1)N(CCC(=O)c1c[nH]c3ncccc13)CCC2",-6.3866569999999996,-6.5607748031616202,-6.5069556236267099]
[2445,"Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1",-6.6546173333333298,-6.9026832580566397,-6.5772323608398402]
[2446,"N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1",-6.5183823333333297,-6.4646787643432599,-6.41642093658447]
[2447,"CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12",-6.2477789999999898,-6.5009460449218803,-6.3658342361450204]
[2448,"CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12",-6.96034666666666,-6.84124708175659,-6.9829998016357404]
[2449,"Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1",-6.482043,-6.3860459327697798,-6.1488199234008798]
[2450,"C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1",-6.4013556666666602,-6.5190691947937003,-6.5069556236267099]
[2451,"Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1",-6.2825119999999997,-6.1386208534240696,-6.4332246780395499]
[2452,"Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1",-5.8518396666666597,-5.8724727630615199,-6.057861328125]
[2453,"O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1",-5.43405299999998,-5.5160093307495099,-5.9673991203308097]
[2454,"CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1",-4.7742983333333404,-4.9906644821167001,-4.79520463943481]
[2455,"C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4[nH]cnc4c3)cc(F)cc12",-6.71036566666666,-6.4581761360168501,-6.76525926589966]
[2456,"O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1",-5.2894393333333198,-5.4080734252929696,-5.9177308082580602]
[2457,"CS(=O)(=O)NCCOc1cc2ccncc2cc1Oc1ccccc1F",-5.9566389999999902,-5.7909464836120597,-6.3164310455322301]
[2458,"CNCc1cc(-c2ccccc2F)n(C(C)NC(=O)CCCNC(C)=O)c1",-6.0749279999999901,-6.3490462303161603,-6.2308855056762704]
[2459,"CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1",-5.6347319999999899,-5.5128760337829599,-4.8686695098876998]
[2460,"CNCc1cc(-c2ccccc2F)n(C(CCNC(=O)OC)c2cccnc2)c1",-6.5073843333333201,-6.3703279495239302,-6.4793276786804199]
[2461,"CNCc1cc(-c2ccccc2F)n(C(CC(=O)OCCOC(C)=O)c2cccnc2)c1",-6.0761629999999904,-6.0039172172546396,-6.0408639907836896]
[2462,"CNCc1cc(-c2ccccc2F)n(Cn2ccnc2)c1",-4.6977610000000096,-4.9298553466796902,-4.79520463943481]
[2463,"CNCc1cc(-c2ccccc2F)n(C(C)NC)c1",-5.3234336666666504,-5.3335399627685502,-5.9177308082580602]
[2464,"CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1",-4.7909176666666804,-4.9298553466796902,-4.79520463943481]
[2465,"CNCc1cc(-c2ccccc2F)n(CC(N)c2ncc(C)c(C=O)n2)c1",-6.3967159999999899,-6.39498043060303,-6.35520362854004]
[2466,"CNCc1cc(-c2ccccc2F)n(CC/C=C/COC=O)c1",-5.0956059999999903,-5.1870880126953098,-5.9177308082580602]
[2467,"CNCc1cc(-c2ccccc2F)n(CNC)c1",-5.3830589999999896,-5.3070750236511204,-5.4831304550170898]
[2468,"CNCc1cc(-c2ccccc2F)n(C(O)c2ccccc2)c1",-4.7587809999999999,-4.9164705276489302,-4.79520463943481]
[2469,"CNCc1cc(-c2ccccc2F)n(Cc2ccccc2)c1",-4.6942693333333398,-4.9164705276489302,-4.72131299972534]
[2470,"CNCc1cc(-c2ccccc2F)n(C(C)c2ccccc2)c1",-4.6975416666666803,-4.9164705276489302,-4.72131299972534]
[2471,"CNCc1cc(-c2ccccc2F)n(C2CCN(C(N)=O)C2)c1",-6.4028436666666604,-6.4074134826660201,-6.35520362854004]
[2472,"CNCc1cc(-c2ccccc2F)n(C(c2ccccc2)c2c[nH]nn2)c1",-5.1558806666666603,-5.1889557838439897,-4.8686695098876998]
[2473,"CNCc1cc(-c2ccccc2F)n(COC2CCC(OC=O)CC2)c1",-5.8118313333333296,-5.7427225112915004,-6.3164310455322301]
[2474,"CNCc1cc(-c2ccccc2F)n(Cc2ccccc2)c1",-4.6949726666666702,-4.9164705276489302,-4.79520463943481]
[2475,"CNCc1cc(-c2ccccc2F)n(C(=O)NC2CCC(C(=O)O)=CC2OC)c1",-6.1839006666666601,-6.4001226425170898,-6.2752995491027797]
[2476,"CC/C=C\\Cn1cc(CNC)cc1-c1ccccc1F",-4.7313496666666701,-4.9164705276489302,-4.79520463943481]
[2477,"CNCc1cc(-c2ccccc2F)n(CCC2CC2C)c1",-4.9452429999999996,-5.0369720458984402,-4.79520463943481]
[2478,"CCC(=O)OC(C)n1cc(CNC)cc1-c1ccccc1F",-5.1324129999999899,-5.2264232635498002,-5.9177308082580602]
[2479,"CNCc1cc(-c2ccccc2F)n(CC(C)O)c1",-5.9355799999999803,-5.7711591720581099,-5.2440328598022496]
[2480,"CCCn1cc(CNC)cc1-c1ccccc1F",-4.7280593333333298,-4.9298553466796902,-4.79520463943481]
[2481,"CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1",-4.76254633333334,-4.9298553466796902,-4.79520463943481]
[2482,"CNCc1cc(-c2ccccc2F)n(Cc2ccccc2C)c1",-4.6975416666666803,-4.9164705276489302,-4.72131299972534]
[2483,"CNCc1cc(-c2ccccc2F)n(Cc2c[nH]c3c(C#N)cnn3c2=O)c1",-6.18843066666666,-6.4545130729675302,-6.3658342361450204]
[2484,"CNCc1cc(-c2ccccc2F)n(C(=O)CCO)c1",-6.2860926666666597,-6.4698038101196298,-6.8758215904235804]
[2485,"CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1",-6.3542559999999897,-6.3043332099914604,-6.0558896064758301]
[2486,"CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1cc[nH]n1",-6.6308396666666596,-6.49556684494019,-6.4332246780395499]
[2487,"CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1c(O)cc(C(=O)O)c(O)c1I",-6.1952229999999897,-6.4310107231140101,-6.35520362854004]
[2488,"CNCc1cc(-c2ccc(-c3ccccc3)cc2C)n(S(=O)(=O)c2cccnc2)c1",-5.7992923333333204,-5.7661514282226598,-5.9673991203308097]
[2489,"CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1",-5.8986506666666596,-5.6392111778259304,-5.2177014350891104]
[2490,"CNCc1cc(-c2ccc(-c3ccc(-n4cnn(CS(C)(=O)=O)c4=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1",-6.4009219999999996,-6.4310107231140101,-6.35520362854004]
[2491,"CNCc1cc(-c2ccc(CCNC(=O)CNC(=O)c3cnc(C)s3)cc2F)n(S(=O)(=O)c2cccnc2)c1",-6.13379899999999,-6.3628592491149902,-6.0920639038085902]
[2492,"O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1",-5.6442103333333202,-5.5988564491271999,-5.9347281455993697]
[2493,"N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12",-6.6163273333333299,-6.7238845825195304,-6.5138530731201199]
[2494,"C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1",-6.86991833333333,-6.9129939079284703,-6.8825702667236301]
[2495,"C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F",-7.0805666666666696,-6.8950653076171902,-7.1096425056457502]
[2496,"C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12",-6.2700669999999903,-6.4837188720703098,-6.5324993133544904]
[2497,"C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12",-6.3147223333333304,-6.4384517669677699,-6.2752995491027797]
[2498,"CCn1cc(CNC(=O)c2cccnc2)cn1",-6.4771999999999998,-6.4266510009765598,-6.2439022064209002]
[2499,"CC(=O)C(C)c1cccnc1",-6.5009479999999904,-6.3450789451599103,-6.4332246780395499]
[2500,"Brc1cccnc1",-6.55825033333333,-6.3075475692748997,-6.76525926589966]
[2501,"CC(C)Nc1cccnc1",-6.6225800000000001,-6.4147295951843297,-6.4332246780395499]
[2502,"CCS(=O)(=O)Nc1ccccc1F",-5.7274356666666497,-5.8857927322387704,-5.79052639007568]
[2503,"NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cccnc4)C3)c2c1",-6.5790946666666699,-6.43430471420288,-6.6377253532409703]
[2504,"NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1",-6.4263446666666697,-6.4359874725341797,-6.35520362854004]
[2505,"Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1",-5.7899753333333202,-6.05944919586182,-6.0019245147705096]
[2507,"NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12",-6.6487016666666596,-6.8774461746215803,-6.5772323608398402]
[2508,"O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1",-5.9662933333333203,-5.9332771301269496,-6.057861328125]
[2509,"O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1",-5.9283736666666602,-5.8322072029113796,-6.3164310455322301]
[2510,"O=S(=O)(c1cccnc1)n1cc(CN/C=C(\\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F",-5.6391413333333098,-5.6100177764892596,-5.9177308082580602]
[2511,"O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1",-6.5936279999999901,-6.4072632789611799,-6.4332246780395499]
[2512,"O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.666836,-6.4719696044921902,-6.4332246780395499]
[2513,"O=C(CCl)N1Cc2ccccc2C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(c2ccccc2)C1",-5.9061043333333201,-5.8762168884277299,-5.98439645767212]
[2514,"O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.6674136666666604,-6.4719696044921902,-6.4963250160217303]
[2515,"O=C(CCl)N1Cc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1",-6.1198793333333299,-5.9807195663452104,-6.057861328125]
[2516,"O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1",-6.1207886666666598,-6.0190591812133798,-6.057861328125]
[2517,"O=C(CCl)N1Cc2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1",-5.9662933333333203,-5.9332771301269496,-6.057861328125]
[2518,"O=C(CCl)N1Cc2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1",-5.8753726666666601,-5.7328143119812003,-6.3164310455322301]
[2519,"O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1",-5.9697983333333298,-5.9332771301269496,-6.057861328125]
[2520,"O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1",-6.1198793333333299,-5.9807195663452104,-6.057861328125]
[2521,"O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1",-6.0039783333333299,-5.8920173645019496,-6.057861328125]
[2522,"O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1",-6.7194786666666602,-6.4581761360168501,-6.76525926589966]
[2523,"O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1",-5.8651639999999903,-5.7400336265564,-5.98439645767212]
[2524,"CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.1229583333333304,-6.0018219947814897,-6.3898959159851101]
[2525,"C[N+](Cl)(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)N1Cc2ccccc2C(c2ccccc2)C1",-6.1121563333333304,-5.9841899871826199,-6.3898959159851101]
[2526,"C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1",-5.7435976666666502,-5.7368927001953098,-5.9673991203308097]
[2527,"CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.1207640000000003,-6.0018219947814897,-6.3898959159851101]
[2528,"CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-5.6351563333333097,-5.5811452865600604,-5.9177308082580602]
[2529,"C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1",-4.7030730000000096,-4.9164705276489302,-4.79520463943481]
[2530,"O=C(Nc1cncnc1)N(c1cccc(Cl)c1)c1ccc(Cl)s1",-5.6280819999999903,-5.6962761878967303,-5.79052639007568]
[2531,"C=CS(=O)(=O)N1CCN([C@@H](c2cc(Cl)cc(CCS(N)(=O)=O)c2)c2cccs2)CC1",-6.3426053333333297,-6.4310107231140101,-6.35520362854004]
[2532,"C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1",-4.6990896666666702,-4.9164705276489302,-4.79520463943481]
[2533,"O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cocc2Cl)C1",-5.6581663333333196,-5.6423406600952104,-6.3164310455322301]
[2534,"C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1",-6.1629423333333202,-5.86380815505981,-5.2610301971435502]
[2535,"COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1",-5.7787103333333203,-5.7758350372314498,-5.98439645767212]
[2536,"COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1",-5.92370166666666,-5.9538335800170898,-5.86399126052856]
[2537,"COC(=O)C1C(=O)C[C@@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1",-6.2073919999999898,-6.5124549865722701,-6.3658342361450204]
[2538,"COC(=O)C1C(=O)C[C@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1",-6.5058839999999902,-6.7661199569702104,-6.5772323608398402]
[2539,"CN(c1nccnc1C#N)S(C)(=O)=O",-6.5512763333333304,-6.7839407920837402,-6.5988326072692898]
[2540,"Cc1ccc(N(C(=O)N(CC(=O)CCl)c2cccnc2)c2cccc(Cl)c2)s1",-5.7616213333333102,-5.6956319808959996,-5.9673991203308097]
[2541,"CCNc1ccc(C#CNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cn1",-6.3885119999999898,-6.12438869476318,-5.5930647850036603]
[2542,"CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1",-6.3817923333333297,-6.3661527633667001,-6.35520362854004]
[2543,"CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1",-6.6334426666666602,-6.4147295951843297,-6.4963250160217303]
[2544,"CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.6580409999999999,-6.4307088851928702,-6.4963250160217303]
[2545,"CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.4529499999999897,-6.1370902061462402,-6.7155909538268999]
[2546,"CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1",-6.4088616666666596,-6.1977419853210396,-6.4332246780395499]
[2547,"CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1",-6.6592606666666603,-6.4307088851928702,-6.4963250160217303]
[2548,"N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1",-6.64446433333333,-6.4307088851928702,-6.4963250160217303]
[2549,"CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.3133413333333204,-6.0861773490905797,-6.3835563659668004]
[2550,"CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",-6.3530979999999904,-6.4310107231140101,-6.35520362854004]
[2551,"CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1",-6.3873969999999902,-6.4223275184631303,-6.35520362854004]
[2552,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1",-6.6230053333333299,-6.4147295951843297,-6.4332246780395499]
[2553,"CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1",-6.4820679999999999,-6.38356256484985,-6.35520362854004]
[2554,"CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1",-6.7486230000000003,-6.5069031715393102,-6.8283596038818404]
[2555,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1",-6.5714273333333297,-6.4232425689697301,-6.4332246780395499]
[2556,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1",-6.6622659999999998,-6.49556684494019,-6.4963250160217303]
[2557,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1",-6.6348706666666599,-6.4147295951843297,-6.4963250160217303]
[2558,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1",-6.6618996666666597,-6.47933053970337,-6.4963250160217303]
[2559,"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1",-6.5889013333333297,-6.3660025596618697,-6.4332246780395499]
[2560,"CNCc1cc(-c2cccc(CNc3ccc(C#N)cn3)c2F)n(S(=O)(=O)c2cccnc2)c1",-6.3696173333333297,-6.4484205245971697,-6.35520362854004]
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[2728,"O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1",-5.9104153333333196,-6.1503558158874503,-6.0753893852233896]
[2729,"O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1",-6.62695566666667,-6.6925759315490696,-6.6552534103393599]
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[2733,"CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl",-5.7632843333333197,-5.97330665588379,-5.86399126052856]
[2734,"O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1",-5.6498979999999897,-5.7205004692077601,-5.6999917030334499]
[2735,"CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1",-5.6150973333333196,-5.7384290695190403,-5.79052639007568]
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[2742,"COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br",-6.4879123333333304,-6.3860459327697798,-6.1488199234008798]
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[2810,"Fc1cc2c(=S)n(-c3cccnc3)c(=S)n(-c3ccccc3)c2cc1Cl",-5.1034119999999898,-5.2553186416626003,-4.79520463943481]
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[2813,"O=c1c2cc(Cl)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1",-5.6206376666666502,-5.6374998092651403,-5.9673991203308097]
[2814,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnn1",-6.3639699999999904,-6.2390027046203604,-6.4332246780395499]
[2815,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cnccn1",-6.51538533333333,-6.3068814277648899,-6.4332246780395499]
[2816,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cncnc1",-5.8588003333333196,-5.8797631263732901,-5.98439645767212]
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[2819,"O=c1c2cc(F)c(Cl)cc2n(-c2cccnc2)c(=O)n1-c1cccnc1",-5.8629633333333198,-5.8797631263732901,-5.98439645767212]
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[2822,"O=c1c2cc(F)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1cccnc1",-6.3816936666666599,-6.2549819946289098,-6.4332246780395499]
[2823,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1",-5.6163696666666496,-5.6374998092651403,-5.9673991203308097]
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[2825,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1",-5.6721756666666501,-5.7080192565918004,-5.9673991203308097]
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[2828,"O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1",-5.8502219999999898,-5.7917070388793901,-6.3164310455322301]
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[2830,"Cc1cncc(-n2c(=O)c3cc(F)c(Cl)cc3n(-c3ccccc3)c2=O)c1",-5.3071106666666497,-5.4246101379394496,-5.9177308082580602]
[2831,"Cc1ncccc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O",-5.57591699999998,-5.6374998092651403,-5.9673991203308097]
[2832,"Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O",-5.5632723333333196,-5.5885162353515598,-5.9673991203308097]
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[2837,"Cc1c(Cl)c(F)cc2c(=O)n(-c3cccnc3)c(=O)n(-c3ccccc3)c12",-5.2976093333333196,-5.3955078125,-5.9177308082580602]
[2838,"Nc1cc2c(cn1)N(Cc1cc(O)ccc1O)CCN2C(=O)CCl",-6.2727796666666604,-6.5124549865722701,-6.3658342361450204]
[2839,"O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1",-6.5516829999999997,-6.3951849937439,-6.4963250160217303]
[2840,"O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1",-6.5265883333333301,-6.6963596343994096,-6.5772323608398402]
[2841,"O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O",-6.4519773333333301,-6.7330503463745099,-6.6819515228271502]
[2842,"O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1",-6.5922706666666597,-6.7471761703491202,-6.5772323608398402]
[2843,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(F)cc12",-6.4904883333333299,-6.4266510009765598,-6.2439022064209002]
[2844,"C[C@H](C(=O)O)c1ccc2c(c1)Cc1ccc(Cl)cc1-2",-5.3396699999999901,-5.4630908966064498,-5.9673991203308097]
[2845,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.6028709999999897,-6.4408473968505904,-6.4793276786804199]
[2846,"CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.5487376666666597,-6.4115886688232404,-6.4793276786804199]
[2847,"C[C@H](C(O)=S)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-5.4728056666666598,-5.3355469703674299,-4.8686695098876998]
[2848,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.5479643333333204,-6.4115886688232404,-6.4793276786804199]
[2849,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)cc12",-6.5750393333333301,-6.4637403488159197,-6.5439548492431596]
[2850,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)cc12",-6.4120093333333301,-6.3989620208740199,-6.4028334617614702]
[2851,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)nc12",-6.4293806666666597,-6.4165940284729004,-6.4028334617614702]
[2852,"C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12",-6.3717059999999996,-6.3640284538268999,-6.0707988739013699]
[2853,"C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2cn1",-6.3669460000000004,-6.3640284538268999,-6.0707988739013699]
[2854,"C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)cc12",-6.4932573333333297,-6.3951954841613796,-6.2119202613830602]
[2855,"CN(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.4002016666666597,-6.4480495452880904,-6.43481540679932]
[2856,"C[C@H](C([O])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.5874009999999901,-6.3991556167602504,-6.4793276786804199]
[2857,"C[C@H](C(=O)S)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-5.6428549999999804,-5.6554489135742196,-5.9673991203308097]
[2858,"Cc1cc2[nH]c3cc([C@H](C)C(=O)O)ccc3c2cc1Cl",-6.5472263333333203,-6.4115886688232404,-6.4793276786804199]
[2859,"Cc1cc(Cl)cc2c1[nH]c1cc([C@H](C)C(=O)O)ccc12",-6.38288533333332,-6.1959190368652299,-6.4793276786804199]
[2860,"Cc1c(Cl)ccc2[nH]c3cc([C@H](C)C(=O)O)ccc3c12",-6.5205553333333199,-6.4115886688232404,-6.4793276786804199]
[2861,"C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1",-5.01325766666666,-5.0579280853271502,-5.4096655845642099]
[2862,"Cc1c([C@H](C)C(=O)O)ccc2c1[nH]c1ccc(Cl)cc12",-6.3784669999999899,-6.1959190368652299,-6.4793276786804199]
[2863,"Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12",-6.3230503333333203,-6.13510990142822,-6.4793276786804199]
[2864,"Cc1cc2c(cc1[C@H](C)C(=O)O)[nH]c1ccc(Cl)cc12",-6.3284836666666502,-6.1959190368652299,-6.4793276786804199]
[2865,"CC(C)(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.3142169999999904,-6.19460105895996,-6.4162273406982404]
[2866,"COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-4.7138886666666702,-4.9164705276489302,-4.79520463943481]
[2867,"C[O+]C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-5.6265756666666604,-5.6123976707458496,-6.0408639907836896]
[2868,"N[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",-6.1064659999999904,-6.37021684646606,-6.0707988739013699]
[2869,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12",-6.4612590000000001,-6.4347729682922399,-6.2119202613830602]
[2870,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)nc12",-6.5596749999999897,-6.6963596343994096,-6.5772323608398402]
[2871,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12",-6.2171193333333301,-6.4928421974182102,-6.3658342361450204]
[2872,"C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12",-6.6603636666666599,-6.9026832580566397,-6.5772323608398402]
[2873,"C[C@H](C(=O)O)c1cnc2c(n1)[nH]c1ccc(Cl)cc12",-6.1801356666666596,-6.4246072769165004,-6.1613335609436]
[2874,"C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12",-6.5252696666666603,-6.7471761703491202,-6.5772323608398402]
[2875,"C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2nn1",-6.1429079999999896,-6.2397770881652797,-5.9147682189941397]
[2876,"C[C@H](C(=O)O)c1nnc2c(n1)[nH]c1ccc(Cl)cc12",-6.63598633333332,-6.8753890991210902,-6.89334964752197]
[2877,"C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)nc12",-6.5784649999999898,-6.7471761703491202,-6.5772323608398402]
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[2879,"C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)nc12",-6.5894389999999996,-6.7661199569702104,-6.5772323608398402]
[2880,"C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ncc(Cl)cc12",-6.5483713333333302,-6.7471761703491202,-6.5772323608398402]
[2881,"Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1",-6.1014889999999902,-6.2397770881652797,-5.9147682189941397]
[2882,"O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1",-6.4331063333333303,-6.39498043060303,-6.35520362854004]
[2883,"NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1",-6.318505,-6.3306288719177202,-6.35520362854004]
[2884,"CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1",-6.4134606666666603,-6.3790011405944798,-6.35520362854004]
[2885,"CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1",-6.4046013333333303,-6.39498043060303,-6.35520362854004]
[2886,"O=C(c1cocn1)N(c1cccnc1)c1cnc(-c2ccsn2)[nH]1",-6.33104933333333,-6.6590166091918901,-6.3658342361450204]
[2887,"O=C(CF)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1",-6.6971746666666698,-6.8117322921752903,-6.7183537483215297]
[2888,"Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1",-6.7342269999999997,-6.9169549942016602,-6.89334964752197]
[2889,"CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1",-6.2262273333333296,-6.5124549865722701,-6.3658342361450204]
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[2892,"Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1",-6.7486696666666601,-7.0119524002075204,-6.89334964752197]
[2893,"CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)cc1",-6.62099833333333,-6.8774461746215803,-6.5772323608398402]
[2894,"CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1",-6.6402273333333302,-6.8585023880004901,-6.5772323608398402]
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[2896,"Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1",-6.6277656666666598,-6.8753890991210902,-6.89334964752197]
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[4511,"O=C(Cn1ccc2c(c1=O)NCO2)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2",-7.2235576666666699,-7.0299878120422399,-7.3426408767700204]
[4512,"N#CC(C1CCNC1=O)C(NC(=O)Cn1ccc2c(c1=O)NCO2)C(=O)C(=O)NC12CCC(C1)C2",-7.2861323333333203,-7.2682828903198198,-7.3269667625427202]
[4513,"O=C(Cn1ccc2cc[nH]c2c1=O)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2",-6.2986996666666597,-6.4001226425170898,-6.2752995491027797]
[4514,"NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1",-6.2073919999999898,-6.5124549865722701,-6.3658342361450204]
[4515,"C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F",-6.5609276666666698,-6.6751575469970703,-6.4507527351379403]
[4516,"C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F",-6.5879250000000003,-6.6751575469970703,-6.4507527351379403]
[4517,"CC1(C)c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F",-5.6653556666666498,-5.86765813827515,-6.0019245147705096]
[4518,"C[C@H]1c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F",-5.6978503333333199,-5.7364797592163104,-5.6999917030334499]
[4519,"C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F",-5.8223556666666498,-6.0875825881957999,-6.0019245147705096]
[4520,"Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1",-5.6881636666666404,-5.5835537910461399,-5.4831304550170898]
[4521,"CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1",-5.5328833333333201,-5.6163911819457999,-5.9673991203308097]
[4522,"CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1",-5.61352099999998,-5.6787605285644496,-5.9673991203308097]
[4523,"CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1",-6.0005536666666597,-5.8749480247497603,-6.34022760391235]
[4524,"O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NCc1ccc(Cl)s1",-7.1427976666666604,-7.2540907859802202,-7.0939683914184597]
[4525,"Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1",-4.912312,-5.0369720458984402,-4.79520463943481]
[4526,"Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1cnccc1=O",-5.8391723333333196,-5.67938184738159,-6.26676273345947]
[4527,"C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@@H]1C",-6.0536246666666598,-5.9447617530822798,-6.3164310455322301]
[4528,"O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NC[C@@H]1C[C@@H]2C=C[C@H]1C2",-6.6386969999999996,-6.9888887405395499,-6.5772323608398402]
[4529,"O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1",-6.6698793333333297,-6.9189748764038104,-6.55002737045288]
[4530,"CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1",-5.7019593333333196,-5.6648321151733398,-6.26676273345947]
[4531,"O=S(=O)(Cc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCCC2)cc1",-5.8535186666666501,-5.7972736358642596,-5.98439645767212]
[4532,"O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2",-6.3089566666666599,-6.23860883712769,-6.3055353164672896]
[4533,"FCc1ccccc1Cc1cccc(CS)c1",-5.26353633333333,-5.3399124145507804,-5.9673991203308097]
[4534,"CCCC(=O)c1ccsc1-c1cc(-c2ccc3c(c2C(C)C)CCO3)cc(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)c1",-6.0005536666666597,-5.8573160171508798,-6.34022760391235]
[4535,"O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1",-5.7840269999999903,-5.7427225112915004,-6.3164310455322301]
[4536,"O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)c2cnc(NCN(c3ccccc3)C(O)NC3CCCNC3)cc21",-6.5991153333333301,-6.4468398094177202,-6.4332246780395499]
[4537,"O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O",-6.3481343333333298,-6.6490182876586896,-6.3658342361450204]
[4538,"O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)C(CNCN(C(=O)Nc2cccnc2)c2ccccc2)C1",-6.6026210000000001,-6.4831337928771999,-6.4963250160217303]

{"sheet":"S1.7","index":7,"n_rows":1565,"n_cols":22,"rows_kept":1565,"cut":false,"hidden":false,"merged":[[2,4,2,14],[2,19,2,21],[0,0,1,16383],[2,0,2,3]]}
["Dataset containing 1561 molecules with recorded activity data submitted at PostEra/ Predictions on the Effective Permeability (logPe) of the molecules at pH 7.4, performed by the ensemble models  RFEnsembleX, XGBEnsembleX, XGBEnsembleX1."]
[]
["Molecule IDs",null,null,null,"Activity data",{"$nulls":14},"Effective permeabilty (logPe) Predictions at pH 7.4"]
["ID","SMILES","CID","canonical_CID","r_inhibition_at_20_uM","r_inhibition_at_50_uM","r_avg_IC50","f_inhibition_at_20_uM","f_inhibition_at_50_uM","f_avg_IC50","f_avg_pIC50","relative_solubility_at_20_uM","relative_solubility_at_100_uM","trypsin_IC50","NMR_std_ratio","acrylamide","chloroacetamide","series","frag_id","RFEnsembleX","XGBEnsembleX","XGBEnsembleX1"]
[1,"O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1","MAT-POS-f39f51fd-1","MAT-POS-f39f51fd-1",{"$nulls":5},2.45061037098142,5.6107257328866096,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.3824386666666602,-6.2425489425659197,-6.4332246780395499]
[2,"Cn1c(=O)[nH]c2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21","EDG-MED-0e5afe9d-1","EDG-MED-0e5afe9d-1",{"$nulls":5},20.674772060815901,4.6845592698419498,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.3591833333333296,-6.4759931564331099,-6.3658342361450204]
[3,"O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccc(Cl)cc21","EDG-MED-0e5afe9d-2","EDG-MED-0e5afe9d-2",{"$nulls":5},62.783144692130001,4.20215693508014,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.3347689999999997,-6.4580645561218297,-6.2752995491027797]
[4,"COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","EDG-MED-0e5afe9d-3","EDG-MED-0e5afe9d-3",{"$nulls":5},0.185607307361913,6.7314049296016201,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.9246756666666602,-4.9955587387084996,-5.4096655845642099]
[5,"C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12","MAT-POS-090737b9-1","MAT-POS-090737b9-1",{"$nulls":5},0.1219596000394,6.9137840085520397,{"$nulls":4},true,false,"3-aminopyridine-like",null,-4.7575446666666696,-4.9298553466796902,-4.79520463943481]
[6,"NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","MAT-POS-2bb0cf2b-1","MAT-POS-2bb0cf2b-1",{"$nulls":5},82.240595602140104,4.0849137530936197,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.7916339999999797,-5.6159863471984899,-5.4831304550170898]
[7,"Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21","MAT-POS-2bb0cf2b-2","MAT-POS-2bb0cf2b-2",{"$nulls":5},13.0449641871548,4.8845571088475799,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.6778593333333296,-6.4719696044921902,-6.4963250160217303]
[8,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cl)cc1","ALP-POS-1245c3fa-1","ALP-POS-1245c3fa-1",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.1001813333333299,-5.9841899871826199,-6.3898959159851101]
[9,"O=C1CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1","MAT-POS-c7771779-1","MAT-POS-c7771779-1",{"$nulls":5},20.7559002851557,4.6828584243960103,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.5588856666666704,-6.54054927825928,-6.5069556236267099]
[10,"CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1","MAT-POS-6c284e65-1","MAT-POS-6c284e65-1",{"$nulls":5},0.28681596928637998,6.5423966717633801,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7832736666666698,-4.9164705276489302,-4.79520463943481]
[11,"CC(C)(C)c1ccc(N(C(=O)c2cc(C3(O)COC3)on2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-1","ALP-POS-305f6ec3-1",{"$nulls":5},26.1619737288461,4.58232949478157,{"$nulls":4},false,false,null,null,-5.9841763333333198,-5.8193850517272896,-6.34022760391235]
[12,"CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-2","ALP-POS-305f6ec3-2",{"$nulls":5},29.090769871190499,4.53624478523676,{"$nulls":4},false,false,"Ugi",null,-6.4236806666666597,-6.1074776649475098,-6.7155909538268999]
[13,"CC(C)(C)c1ccc(N(C(=O)c2scnc2Cl)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-3","ALP-POS-305f6ec3-3",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.6724983333333201,-5.5195655822753897,-5.7586975097656197]
[14,"CC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-4","ALP-POS-305f6ec3-4",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.6169629999999797,-5.6374998092651403,-5.9673991203308097]
[15,"CC(C)(C)c1ccc(N(C(=O)c2nc3c(s2)CCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-5","ALP-POS-305f6ec3-5",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.3946479999999797,-5.4566216468811,-4.79520463943481]
[16,"CC(C)(C)c1ccc(N(C(=O)c2nc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-6","ALP-POS-305f6ec3-6",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.0135949999999898,-5.8313655853271502,-6.34022760391235]
[17,"Cc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-305f6ec3-7","ALP-POS-305f6ec3-7",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.1861536666666499,-5.2720375061035201,-5.4096655845642099]
[18,"Cc1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1-c1nnc[nH]1","ALP-POS-305f6ec3-8","ALP-POS-305f6ec3-8",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.9674206666666603,-5.8193850517272896,-6.34022760391235]
[19,"CN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O","ALP-POS-305f6ec3-9","ALP-POS-305f6ec3-9",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.9780593333333201,-5.8017530441284197,-6.34022760391235]
[20,"CC(C)(C)c1ccc(N(C(=O)c2cn(CCN3CCOCC3)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-11","ALP-POS-305f6ec3-11",{"$nulls":5},10.4905361420152,4.9792023156607197,{"$nulls":4},false,false,null,null,-5.2412759999999796,-5.28542232513428,-5.4096655845642099]
[21,"Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1=O","ALP-POS-305f6ec3-12","ALP-POS-305f6ec3-12",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.3644049999999801,-5.4473390579223597,-5.9177308082580602]
[22,"Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)nc21","ALP-POS-305f6ec3-13","ALP-POS-305f6ec3-13",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.59016266666666,-6.3660025596618697,-6.4332246780395499]
[23,"CC(C)(C)c1ccc(N(C(=O)c2c[nH]nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-14","ALP-POS-305f6ec3-14",{"$nulls":5},1.17054937449855,5.9316102627704197,{"$nulls":4},false,false,"Ugi",null,-5.96635566666665,-5.6309962272643999,-5.4831304550170898]
[24,"CCc1nc(-c2nnc[nH]2)sc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-305f6ec3-15","ALP-POS-305f6ec3-15",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.7017766666666496,-5.5445218086242702,-5.4831304550170898]
[25,"CC(O)Cc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH][nH]c1=O","ALP-POS-305f6ec3-16","ALP-POS-305f6ec3-16",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.4653723333333302,-6.16664695739746,-5.9385914802551296]
[26,"CC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-17","ALP-POS-305f6ec3-17",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.4891859999999797,-5.4315710067748997,-5.4096655845642099]
[27,"CC(C)(C)c1ccc(N(C(=O)c2cc(=O)c3c(O)cccc3o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-18","ALP-POS-305f6ec3-18",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.3082763333333203,-5.97727298736572,-6.2075257301330602]
[28,"CC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-19","ALP-POS-305f6ec3-19",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.2790553333333099,-5.3244543075561497,-5.4096655845642099]
[29,"CCOC(=O)Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1","ALP-POS-305f6ec3-21","ALP-POS-305f6ec3-21",{"$nulls":5},44.009168916060702,4.3564568327225999,{"$nulls":4},false,false,null,null,-5.9183289999999902,-5.6965003013610804,-5.8321623802185103]
[30,"CC(C)(C)c1ccc(N(C(=O)c2sc(N3CCOCC3)nc2Cl)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-22","ALP-POS-305f6ec3-22",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.5803813333333103,-5.5544548034668004,-5.9177308082580602]
[31,"COc1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)sn1","ALP-POS-305f6ec3-23","ALP-POS-305f6ec3-23",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.2949596666666503,-5.3344068527221697,-5.4096655845642099]
[32,"Cn1c(=O)c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)n(C)c2n(C)c1=O","ALP-POS-305f6ec3-24","ALP-POS-305f6ec3-24",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.1223889999999903,-5.9287805557251003,-6.34022760391235]
[33,"Cn1nc2c(c1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)CS(=O)(=O)CC2","ALP-POS-305f6ec3-25","ALP-POS-305f6ec3-25",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.4643249999999899,-6.1630406379699698,-6.7155909538268999]
[34,"Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-305f6ec3-26","ALP-POS-305f6ec3-26",{"$nulls":5},92.064857331022907,4.0359061155118896,{"$nulls":4},false,false,null,null,-5.2790553333333099,-5.3244543075561497,-5.4096655845642099]
[35,"Cn1nncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-305f6ec3-27","ALP-POS-305f6ec3-27",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.4192099999999801,-5.4963226318359402,-5.9177308082580602]
[36,"CC(C)(C)c1ccc(N(C(=O)c2ccc(=O)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-28","ALP-POS-305f6ec3-28",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.3774570000000104,-5.9903717041015598,-6.3898959159851101]
[37,"CC(C)(C)c1ccc(N(C(=O)c2cnc(C3CCOC3)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-29","ALP-POS-305f6ec3-29",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.5803813333333103,-5.5544548034668004,-5.9177308082580602]
[38,"Cn1cc(-c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)on2)cn1","ALP-POS-305f6ec3-30","ALP-POS-305f6ec3-30",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.0746519999999897,-5.2553186416626003,-4.79520463943481]
[39,"CC(C)(C)c1ccc(N(C(=O)c2cc(=O)n3ncnc3[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-31","ALP-POS-305f6ec3-31",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.0783120000000004,-5.8858690261840803,-6.3164310455322301]
[40,"Cc1cn2nnc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)c2c(=O)[nH]1","ALP-POS-305f6ec3-32","ALP-POS-305f6ec3-32",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.4466159999999899,-6.1370902061462402,-6.7155909538268999]
[41,"CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-33","ALP-POS-305f6ec3-33",{"$nulls":5},77.116946078893307,4.11285017733326,{"$nulls":4},false,false,"Ugi",null,-6.1500876666666704,-5.9605622291564897,-6.3898959159851101]
[42,"CC(C)(C)c1ccc(N(C(=O)c2nc3ncc(CCO)cn3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-34","ALP-POS-305f6ec3-34",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.9085669999999899,-5.6965003013610804,-5.8321623802185103]
[43,"CC(C)(C)c1ccc(N(C(=O)c2n[nH]c(=O)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-35","ALP-POS-305f6ec3-35",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.6060463333333299,-6.4868836402893102,-6.4963250160217303]
[44,"COCc1nc(C)c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1","ALP-POS-305f6ec3-36","ALP-POS-305f6ec3-36",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.4049313333333098,-5.39253902435303,-5.4096655845642099]
[45,"CC(C)(C)c1ccc(N(C(=O)c2cn(C3COCC3=O)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-37","ALP-POS-305f6ec3-37",{"$nulls":5},19.5123421676394,4.7096905968571603,{"$nulls":4},false,false,null,null,-5.7297849999999899,-5.54451656341553,-5.7586975097656197]
[46,"CC(C)(C)c1ccc(N(C(=O)c2cc(CO)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-38","ALP-POS-305f6ec3-38",{"$nulls":5},18.7712162773202,4.7265075864401798,{"$nulls":4},false,false,"Ugi",null,-5.7909746666666502,-5.6004071235656703,-5.7586975097656197]
[47,"CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-39","ALP-POS-305f6ec3-39",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.34209133333332,-6.1281070709228498,-6.3835563659668004]
[48,"CC(C)(C)c1ccc(N(C(=O)c2nnc(O)cc2O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-40","ALP-POS-305f6ec3-40",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.5320829999999903,-6.1625485420227104,-6.2706260681152299]
[49,"CC(C)(C)c1ccc(N(C(=O)c2cncs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-41","ALP-POS-305f6ec3-41",{"$nulls":5},24.198398565783702,4.6162133743937996,{"$nulls":4},false,false,"Ugi",null,-5.23586499999998,-5.3616991043090803,-4.79520463943481]
[50,"CC(C)(C)c1ccc(N(C(=O)c2nnc(S)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-42","ALP-POS-305f6ec3-42",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.3755369999999898,-6.2549819946289098,-6.4332246780395499]
[51,"CO[C@@H]1COC[C@H]1n1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1","ALP-POS-305f6ec3-43","ALP-POS-305f6ec3-43",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.4192099999999801,-5.4963226318359402,-5.9177308082580602]
[52,"Cc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-305f6ec3-44","ALP-POS-305f6ec3-44",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.0146219999999904,-5.1929492950439498,-4.79520463943481]
[53,"COc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH]c(=O)[nH]c1=O","ALP-POS-305f6ec3-45","ALP-POS-305f6ec3-45",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.4303433333333304,-6.2137212753295898,-6.4332246780395499]
[54,"Cn1ncc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1","ALP-POS-305f6ec3-46","ALP-POS-305f6ec3-46",{"$nulls":5},17.6000934008283,4.7544850274496699,{"$nulls":4},false,false,"Ugi",null,-5.26495633333331,-5.3616991043090803,-4.79520463943481]
[55,"CC(C)(C)c1ccc(N(C(=O)c2cnco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-49","ALP-POS-305f6ec3-49",{"$nulls":5},4.1762132297090302,5.37921733516818,{"$nulls":4},false,false,"Ugi",null,-5.0202153333333204,-5.1929492950439498,-4.79520463943481]
[56,"Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncc1=O","ALP-POS-305f6ec3-50","ALP-POS-305f6ec3-50",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.0746613333333199,-5.2545824050903303,-4.79520463943481]
[57,"CC(C)(C)c1ccc(N(C(=O)c2[nH]nc(O)c2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-51","ALP-POS-305f6ec3-51",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.6348506666666598,-6.3313012123107901,-6.7155909538268999]
[58,"CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-52","ALP-POS-305f6ec3-52",{"$nulls":5},15.917774636978599,4.7981176483090797,{"$nulls":4},false,false,"Ugi",null,-6.5307566666666501,-6.3291153907775897,-6.3835563659668004]
[59,"COCCn1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1=O","ALP-POS-305f6ec3-53","ALP-POS-305f6ec3-53",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.5049286666666397,-5.4315710067748997,-5.4096655845642099]
[60,"Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1","ALP-POS-305f6ec3-55","ALP-POS-305f6ec3-55",{"$nulls":5},74.151013153645806,4.1298829106634898,{"$nulls":4},false,false,"Ugi",null,-5.1298783333333198,-5.3035659790039098,-4.79520463943481]
[61,"Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(C)c1=O","ALP-POS-305f6ec3-56","ALP-POS-305f6ec3-56",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.5251966666666403,-5.5544548034668004,-5.9177308082580602]
[62,"Cn1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c[nH]c1=O","ALP-POS-305f6ec3-57","ALP-POS-305f6ec3-57",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.0249996666666599,-5.8489975929260298,-6.34022760391235]
[63,"CC(C)(C)c1ccc(N(C(=O)c2nc(CN3CCOCC3)cs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-58","ALP-POS-305f6ec3-58",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.2997576666666504,-5.3344068527221697,-5.4096655845642099]
[64,"CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-305f6ec3-59","ALP-POS-305f6ec3-59",{"$nulls":5},39.7009452090415,4.4011991533329997,{"$nulls":4},false,false,"Ugi",null,-6.3133413333333204,-6.0861773490905797,-6.3835563659668004]
[65,"CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1","EDJ-MED-3c65e9ce-2","EDJ-MED-3c65e9ce-2",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.65815,-6.4831337928771999,-6.4963250160217303]
[66,"CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1","EDJ-MED-3c65e9ce-3","EDJ-MED-3c65e9ce-3",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.3222589999999901,-6.0861773490905797,-6.3835563659668004]
[67,"Cc1ccncc1NC(=O)CN1CCC(C)CC1","EDJ-MED-3c65e9ce-4","EDJ-MED-3c65e9ce-4",{"$nulls":5},49.150139720865297,4.3084752432455904,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.7395896666666699,-6.4832744598388699,-6.76525926589966]
[68,"O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21","EDJ-MED-12c115cc-1","EDJ-MED-12c115cc-1",{"$nulls":5},0.31861837196236997,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.77534366666666,-4.9647188186645499,-4.79520463943481]
[69,"O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21","EDJ-MED-12c115cc-2","EDJ-MED-12c115cc-2",{"$nulls":5},26.946346439154201,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.9047623333333297,-4.9955587387084996,-5.4096655845642099]
[70,"O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-f8a636e2-1","LON-WEI-f8a636e2-1",null,null,81.984850985390594,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.4991869999999796,-5.6173429489135698,-5.9673991203308097]
[71,"O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1","LON-WEI-b2874fec-1","LON-WEI-b2874fec-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.7960459999999898,-5.7427225112915004,-6.3164310455322301]
[72,"Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1","LON-WEI-b2874fec-2","LON-WEI-b2874fec-2",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-4.6743436666666698,-4.9164705276489302,-4.79520463943481]
[73,"CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1","LON-WEI-b2874fec-3","LON-WEI-b2874fec-3",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.2592326666666596,-6.5124549865722701,-6.3658342361450204]
[74,"O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1","LON-WEI-b2874fec-4","LON-WEI-b2874fec-4",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.4138713333333301,-6.3480386734008798,-6.35520362854004]
[75,"Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(S(=O)(=O)N(C)C)c1C","LON-WEI-b2874fec-5","LON-WEI-b2874fec-5",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.5082413333333298,-6.4527015686035201,-6.3024549484252903]
[76,"Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1","LON-WEI-b2874fec-6","LON-WEI-b2874fec-6",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-4.8048816666666703,-4.9788398742675799,-4.79520463943481]
[77,"CCCOc1c(Cl)cc(C(=O)N2CCC(C3CCNC3)CC2)cc1OCC","LON-WEI-b2874fec-7","LON-WEI-b2874fec-7",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.2965673333333196,-5.3594617843627903,-5.9673991203308097]
[78,"CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F","LON-WEI-b2874fec-8","LON-WEI-b2874fec-8",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.3193029999999899,-5.4007215499877903,-5.9673991203308097]
[79,"O=C(c1cccc(N2CCCNC2=O)c1)N1CCC(C2CCNC2)CC1","LON-WEI-b2874fec-9","LON-WEI-b2874fec-9",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.6300443333333297,-6.4595365524292001,-6.4332246780395499]
[80,"CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1","LON-WEI-b2874fec-10","LON-WEI-b2874fec-10",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.5585596666666497,-5.6297760009765598,-5.9673991203308097]
[81,"Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F","LON-WEI-b2874fec-11","LON-WEI-b2874fec-11",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.4272176666666496,-5.5293941497802699,-5.9673991203308097]
[82,"CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1","LON-WEI-b2874fec-12","LON-WEI-b2874fec-12",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8919113333333204,-5.8356676101684597,-5.98439645767212]
[83,"CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1","LON-WEI-b2874fec-13","LON-WEI-b2874fec-13",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8641976666666604,-5.8488745689392099,-6.057861328125]
[84,"O=C(c1ccc2[nH]c(C(F)F)nc2c1)N1CCC(C2CCNC2)CC1","LON-WEI-b2874fec-14","LON-WEI-b2874fec-14",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8805893333333303,-5.9761939048767099,-5.86399126052856]
[85,"O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-15","LON-WEI-b2874fec-15",null,null,99.801670293552405,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.0842363333333198,-5.1870880126953098,-5.9177308082580602]
[86,"O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-16","LON-WEI-b2874fec-16",null,null,65.020025055846105,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.25231099999999,-5.3399124145507804,-5.9673991203308097]
[87,"Cc1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)n1","LON-WEI-b2874fec-17","LON-WEI-b2874fec-17",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.0965543333333203,-5.2004728317260698,-5.9177308082580602]
[88,"O=C(Nc1ccncc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-18","LON-WEI-b2874fec-18",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.4542089999999801,-5.5293941497802699,-5.9673991203308097]
[89,"O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-19","LON-WEI-b2874fec-19",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.4347439999999896,-5.5349483489990199,-5.9673991203308097]
[90,"COCCNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-20","LON-WEI-b2874fec-20",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.8294876666666502,-5.7812943458557102,-5.98439645767212]
[92,"O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-22","LON-WEI-b2874fec-22",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.24884799999999,-5.3399124145507804,-5.9673991203308097]
[93,"N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-23","LON-WEI-b2874fec-23",null,null,57.852326717335202,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.8060086666666502,-5.7318253517150897,-6.3164310455322301]
[94,"O=C(Nc1cccc(F)c1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-24","LON-WEI-b2874fec-24",null,null,59.917664501612201,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.2592893333333297,-5.3399124145507804,-5.9673991203308097]
[95,"O=C(Nc1cccnc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-b2874fec-25","LON-WEI-b2874fec-25",null,null,59.594447186645503,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.2934146666666599,-5.4141063690185502,-5.9673991203308097]
[96,"CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1","LON-WEI-b2874fec-26","LON-WEI-b2874fec-26",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.4739329999999802,-5.5518856048584002,-5.9177308082580602]
[97,"CN(C)C(=O)C(CNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O)c1ccccc1","LON-WEI-b2874fec-27","LON-WEI-b2874fec-27",null,null,99,null,null,99.5,{"$nulls":5},false,false,"Ugi",null,-5.7064926666666498,-5.7368927001953098,-5.9673991203308097]
[98,"O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21","EDJ-MED-92e193ae-1","EDJ-MED-92e193ae-1",{"$nulls":5},0.23022628080910701,6.6378451022574598,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.1295279999999899,-5.2198448181152299,-5.9177308082580602]
[99,"O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21","EDJ-MED-92e193ae-2","EDJ-MED-92e193ae-2",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.1295279999999899,-5.2198448181152299,-5.9177308082580602]
[100,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2F)C1","ALP-POS-e980f4ea-26","ALP-POS-e980f4ea-26",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.8777093333333301,-5.7504463195800799,-6.3164310455322301]
[101,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2)C1","ALP-POS-e980f4ea-31","ALP-POS-e980f4ea-31",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.1914549999999897,-5.2553186416626003,-4.79520463943481]
[102,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC2CCOC2)cc1","ALP-POS-e980f4ea-32","ALP-POS-e980f4ea-32",{"$nulls":5},25.815440988047602,4.5881204517889502,{"$nulls":4},false,false,"Ugi",null,-5.8213059999999803,-5.7248916625976598,-5.9673991203308097]
[103,"CC(c1ccccc1)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-e980f4ea-54","ALP-POS-e980f4ea-54",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9577919999999898,-5.9332771301269496,-6.057861328125]
[104,"Cc1ccccc1C(C)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-e980f4ea-58","ALP-POS-e980f4ea-58",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.58910166666666,-6.3420972824096697,-6.7155909538268999]
[105,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCC2(CCC2)C1","ALP-POS-e980f4ea-61","ALP-POS-e980f4ea-61",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.3862063333333197,-6.0325484275817898,-5.3241305351257298]
[106,"NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","EDG-MED-971238d3-5","EDG-MED-971238d3-5",{"$nulls":5},5.0205683897759403,5.2992471126219902,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.5964453333333299,-6.4072632789611799,-6.4332246780395499]
[107,"O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21","ALP-POS-ce760d3f-1","ALP-POS-ce760d3f-1",{"$nulls":5},0.579210691334059,6.2371634303320898,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.5158389999999899,-5.3454546928405797,-4.8686695098876998]
[108,"O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21","ALP-POS-ce760d3f-2","ALP-POS-ce760d3f-2",null,null,1.29106287470906,{"$nulls":8},false,false,"3-aminopyridine-like",null,-5.8296619999999804,-5.8318152427673304,-5.9673991203308097]
[109,"O=C(Nc1c[n+]([O-])cc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21","ALP-POS-ce760d3f-4","ALP-POS-ce760d3f-4",{"$nulls":5},25.675815995913698,4.5904757453201199,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.6640106666666696,-6.4065213203430202,-6.8283596038818404]
[110,"O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12","ALP-POS-ce760d3f-8","ALP-POS-ce760d3f-8",null,null,16.536515466194999,null,null,78.209442466785205,4.1067408100647196,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[111,"O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12","VLA-UCB-29506327-1","VLA-UCB-29506327-1",null,null,0.36447353335990601,null,null,1.31599737331982,5.8807449775562901,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.9929453333333198,-5.9198098182678196,-6.3164310455322301]
[112,"COc1ccccc1OCCNC(=O)c1cc(=O)cc[nH]1","MAT-POS-8fd29122-1","MAT-POS-8fd29122-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.4299730000000004,-6.39498043060303,-6.35520362854004]
[113,"O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1","MAT-POS-8fd29122-2","MAT-POS-8fd29122-2",null,null,58.9293542488995,null,null,99.5,{"$nulls":5},false,false,null,null,-5.10898733333332,-5.2264232635498002,-5.9177308082580602]
[114,"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12","MAT-POS-23a8a11a-1","MAT-POS-23a8a11a-1",null,null,0.13160800980663601,null,null,0.261212789643882,6.5830055627117403,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.2880609999999901,-5.4007215499877903,-5.9673991203308097]
[115,"O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1","MAT-POS-450cb4f9-1","MAT-POS-450cb4f9-1",{"$nulls":5},20.9058364465061,4.6797324515608398,{"$nulls":4},false,false,null,null,-4.7521053333333398,-4.9164705276489302,-4.79520463943481]
[116,"O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21","ALP-POS-696356e4-1","ALP-POS-696356e4-1",null,null,0.46924316883842399,null,null,0.76661561732626105,6.1154223376390204,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.88694266666666,-5.1115064620971697,-4.79520463943481]
[117,"CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","KHR-WEI-75c61062-1","KHR-WEI-75c61062-1",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.2910496666666402,-5.3616991043090803,-4.79520463943481]
[118,"CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","KHR-WEI-75c61062-2","KHR-WEI-75c61062-2",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.7426709999999899,-5.6266283988952601,-5.2177014350891104]
[119,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1","BRU-THA-92256091-7","BRU-THA-92256091-7",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9593609999999897,-5.9332771301269496,-6.057861328125]
[120,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1","BRU-THA-92256091-11","BRU-THA-92256091-11",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9803126666666602,-5.9492564201354998,-6.057861328125]
[121,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCCC1","BRU-THA-92256091-13","BRU-THA-92256091-13",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.4809506666666596,-6.24080467224121,-6.3835563659668004]
[122,"CC(C)S(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","BRU-THA-92256091-14","BRU-THA-92256091-14",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.7222983333333302,-6.4345474243164098,-6.76525926589966]
[123,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)cc1","BRU-THA-92256091-16","BRU-THA-92256091-16",{"$nulls":5},22.133449778651599,4.6549508904980499,{"$nulls":4},false,false,"Ugi",null,-6.6459139999999897,-6.4559903144836399,-6.4963250160217303]
[124,"CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","BRU-THA-92256091-17","BRU-THA-92256091-17",{"$nulls":5},0.71244722137359096,6.1472473029899204,{"$nulls":4},false,false,"Ugi",null,-5.7017766666666496,-5.5445218086242702,-5.4831304550170898]
[125,"COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","BRU-THA-92256091-19","BRU-THA-92256091-19",{"$nulls":5},93.719706467028502,4.02816908029647,{"$nulls":4},false,false,"Ugi",null,-6.69619699999999,-6.4581761360168501,-6.76525926589966]
[126,"CS(=O)(=O)Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","BRU-THA-92256091-20","BRU-THA-92256091-20",{"$nulls":5},41.115096701039597,4.3859986839606204,{"$nulls":4},false,false,"Ugi",null,-6.6505659999999898,-6.4719696044921902,-6.4963250160217303]
[127,"COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","BRU-THA-92256091-23","BRU-THA-92256091-23",{"$nulls":5},62.871067334565701,4.2015491667600804,{"$nulls":4},false,false,"Ugi",null,-6.6271796666666596,-6.4559903144836399,-6.4332246780395499]
[128,"COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","BRU-THA-92256091-28","BRU-THA-92256091-28",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.3154983333333403,-6.0316324234008798,-6.3898959159851101]
[129,"CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1","BRU-THA-92256091-31","BRU-THA-92256091-31",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.17652466666667,-5.9605622291564897,-6.3898959159851101]
[130,"COc1cc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C","BRU-THA-92256091-44","BRU-THA-92256091-44",{"$nulls":5},99,{"$nulls":5},false,false,null,null,-6.6390773333333302,-6.4719696044921902,-6.4332246780395499]
[131,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2OCCC2C1","BRU-THA-92256091-47","BRU-THA-92256091-47",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.3901453333333302,-6.2390027046203604,-6.4332246780395499]
[132,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CCO2)CC1","BRU-THA-92256091-49","BRU-THA-92256091-49",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.40919333333333,-6.1977419853210396,-6.4332246780395499]
[133,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2ncsc2c1","BRU-THA-92256091-51","BRU-THA-92256091-51",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.6044549999999997,-6.3819818496704102,-6.4332246780395499]
[134,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)COCC2","BRU-THA-92256091-54","BRU-THA-92256091-54",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.0863699999999996,-5.9035010337829599,-6.3164310455322301]
[135,"Cn1ncc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21","BRU-THA-92256091-60","BRU-THA-92256091-60",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.03413633333333,-5.9447617530822798,-6.3164310455322301]
[136,"Cn1cnc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21","BRU-THA-92256091-61","BRU-THA-92256091-61",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.0004733333333302,-5.8920173645019496,-6.057861328125]
[137,"Cn1ccc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21","BRU-THA-92256091-65","BRU-THA-92256091-65",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9705216666666496,-5.8240456581115696,-6.34022760391235]
[138,"Cc1nc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1","BRU-THA-92256091-67","BRU-THA-92256091-67",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9646389999999903,-5.9332771301269496,-6.057861328125]
[139,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cnc(C2CCC2)nc1","BRU-THA-92256091-75","BRU-THA-92256091-75",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.3438289999999897,-6.1281070709228498,-6.3835563659668004]
[140,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCCS2(=O)=O","BRU-THA-92256091-76","BRU-THA-92256091-76",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.66141266666666,-6.49556684494019,-6.4963250160217303]
[141,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCC(=O)N2CC(F)F","BRU-THA-92256091-77","BRU-THA-92256091-77",{"$nulls":5},47.764978361383903,4.3208904146634097,{"$nulls":4},false,false,null,null,-5.9639786666666597,-5.9332771301269496,-6.057861328125]
[142,"CN1C(=O)CCc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21","BRU-THA-92256091-78","BRU-THA-92256091-78",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.0256479999999897,-6.0207209587097203,-6.057861328125]
[143,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(C2COC2)c1","BRU-THA-92256091-79","BRU-THA-92256091-79",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-5.9547319999999901,-5.9332771301269496,-6.057861328125]
[144,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1","BRU-THA-92256091-80","BRU-THA-92256091-80",{"$nulls":5},22.697123814648801,4.6440291732283496,{"$nulls":4},false,false,"Ugi",null,-6.0206519999999903,-5.9079966545104998,-6.057861328125]
[145,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cn2cccn2)cc1","BRU-THA-92256091-86","BRU-THA-92256091-86",{"$nulls":5},35.477683981640801,4.4500447390889999,{"$nulls":4},false,false,"Ugi",null,-6.1909989999999997,-5.9554381370544398,-6.057861328125]
[146,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Oc2cccnn2)c1","BRU-THA-92256091-92","BRU-THA-92256091-92",{"$nulls":5},99,{"$nulls":5},false,false,"Ugi",null,-6.0158363333333202,-5.8489975929260298,-6.34022760391235]
[147,"O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1","MIC-UNK-45817b9b-1","MIC-UNK-45817b9b-1",{"$nulls":5},0.47270552169155799,6.32540932465675,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.0026043333333199,-6.0047416687011701,-6.057861328125]
[148,"NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21","RAL-THA-4aa06b95-1","RAL-THA-4aa06b95-1",{"$nulls":5},0.99837071730945104,6.0007081655396801,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.1114376666666601,-6.0637483596801802,-5.9927892684936497]
[149,"COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21","MAT-POS-35d3f55a-1","MAT-POS-35d3f55a-1",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.4920546666666601,-6.2968935966491699,-6.4466567039489702]
[150,"O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1","MAT-POS-54c4bf04-3","MAT-POS-54c4bf04-3",null,null,0.83322968558515098,null,null,1.6045775596146801,5.7946392857990299,{"$nulls":4},false,false,null,null,-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[151,"CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1","MAT-POS-54c4bf04-4","MAT-POS-54c4bf04-4",null,null,99,null,null,14.744380505711201,4.8313734698807904,{"$nulls":4},false,false,"quinolones",null,-4.7123799999999996,-4.9298553466796902,-4.79520463943481]
[152,"COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12","MAT-POS-3b536971-1","MAT-POS-3b536971-1",null,null,0.19002547492121599,null,null,0.87392237160027697,6.05852714297537,{"$nulls":4},false,false,"quinolones",null,-6.32514166666666,-6.1121277809143102,-6.3835563659668004]
[153,"COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12","MAT-POS-3b536971-2","MAT-POS-3b536971-2",null,null,1.8445278559807301,null,null,4.6842877568212797,5.3293564339752004,{"$nulls":4},false,false,"quinolones",null,-4.8104060000000004,-4.9906644821167001,-4.79520463943481]
[154,"CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21","ALP-POS-966f8da6-2","ALP-POS-966f8da6-2",{"$nulls":5},0.93634699369434404,6.02856317955212,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8994776666666597,-5.9208440780639604,-6.057861328125]
[155,"O=C(Cc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21","JOH-UNI-ea1df7a8-1","JOH-UNI-ea1df7a8-1",null,null,3.65576605228134,null,null,6.04725234461936,5.21844190842579,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.6949726666666702,-4.9164705276489302,-4.79520463943481]
[156,"O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21","EDJ-MED-eff36d94-1","EDJ-MED-eff36d94-1",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.1955853333333302,-6.0986819267272896,-6.3248238563537598]
[157,"N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1","BEN-DND-c852c98b-1","BEN-DND-c852c98b-1",{"$nulls":5},2.7500508472819001,5.5606592761734497,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.3944879999999804,-5.4566216468811,-4.79520463943481]
[158,"O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21","BEN-DND-c852c98b-10","BEN-DND-c852c98b-10",{"$nulls":5},6.16250556327173,5.21024267565027,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.6511346666666604,-6.4557332992553702,-6.4963250160217303]
[159,"O=C(Nc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21","BEN-DND-f2e727cd-1","BEN-DND-f2e727cd-1",{"$nulls":5},11.3881755887077,4.9435458452993197,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.75692733333333,-4.9164705276489302,-4.79520463943481]
[160,"O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21","BEN-DND-4f474d93-1","BEN-DND-4f474d93-1",{"$nulls":5},3.0987627193126501,5.5088116775969498,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8028093333333199,-5.8637838363647496,-5.98439645767212]
[161,"O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21","BEN-DND-4f474d93-2","BEN-DND-4f474d93-2",{"$nulls":5},7.4629998207092303,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.0426066666666598,-5.9447617530822798,-6.3164310455322301]
[162,"COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12","EDJ-MED-bbe8e3da-2","EDJ-MED-bbe8e3da-2",{"$nulls":5},1.9220302526223501,5.7162397808487704,{"$nulls":4},false,false,"quinolones",null,-5.3425576666666501,-5.4083733558654803,-4.79520463943481]
[163,"COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12","MAT-POS-43fe65f4-1","MAT-POS-43fe65f4-1",null,null,10.203822079941901,{"$nulls":8},false,false,"3-aminopyridine-like",null,-4.7351973333333399,-4.9772796630859402,-4.79520463943481]
[164,"Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)cc1","ALP-POS-c3a96089-1","ALP-POS-c3a96089-1",null,null,13.638618180029701,null,null,8.0886651525401607,5.0921231427533398,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7222766666666702,-4.9164705276489302,-4.79520463943481]
[165,"Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)nc1","ALP-POS-c3a96089-2","ALP-POS-c3a96089-2",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.0746613333333199,-5.2545824050903303,-4.79520463943481]
[166,"CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1","ALP-POS-a1bdc92a-1","ALP-POS-a1bdc92a-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.82665999999998,-5.6550183296203604,-5.4831304550170898]
[167,"O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1","PET-UNK-8922bd3c-1","PET-UNK-8922bd3c-1",null,null,7.2009306965884301,null,null,6.4707579640063502,5.1890448444773298,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.2497176666666601,-5.2986526489257804,-5.9673991203308097]
[168,"O=C(Nc1cncc2ccccc12)C1CCOc2c(O)ccc(Cl)c21","ALP-UNI-4b8a177c-1","ALP-UNI-4b8a177c-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.6360119999999796,-5.4796805381774902,-4.8686695098876998]
[169,"O=C(Nc1c[nH]c(=O)c2ccccc12)C1CCOc2ccc(Cl)cc21","JOH-UNI-f51e3bbc-1","JOH-UNI-f51e3bbc-1",null,null,83.722731971457193,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.5740496666666699,-6.2662868499755904,-6.76525926589966]
[170,"O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1","MAT-POS-8d5af1ef-1","MAT-POS-8d5af1ef-1",null,null,1.12199394314129,null,null,1.12287772417431,5.9496675336829998,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.9308766666666504,-6.0047416687011701,-6.057861328125]
[171,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1","ERI-UCB-d6de1f3c-1","ERI-UCB-d6de1f3c-1",null,null,9.6132734037903607,null,null,15.821231423339,4.8007597168214202,{"$nulls":4},false,false,"quinolones",null,-5.9055609999999898,-5.8762168884277299,-5.98439645767212]
[172,"O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1","ERI-UCB-d6de1f3c-2","ERI-UCB-d6de1f3c-2",null,null,5.5326566917902902,null,null,9.1899939107575292,5.0366847763750702,{"$nulls":4},false,false,null,null,-4.7487080000000104,-4.9298553466796902,-4.79520463943481]
[173,"Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21","ALP-POS-6495d03e-6","ALP-POS-6495d03e-6",null,null,57.785984747759201,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8744076666666496,-5.8374061584472701,-6.3164310455322301]
[174,"Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccnc12","ALP-POS-6495d03e-7","ALP-POS-6495d03e-7",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.7457879999999903,-5.8724832534790004,-5.7734565734863299]
[175,"COc1ccc2c(N)nn(C(=O)C3CCOc4ccc(Cl)cc43)c2c1","ALP-POS-79636100-2","ALP-POS-79636100-2",null,null,62.090050952002599,{"$nulls":8},false,false,null,null,-5.9318746666666504,-5.7623238563537598,-6.26676273345947]
[176,"Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)Cc1cccc(Cl)c1","ALP-POS-79636100-3","ALP-POS-79636100-3",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.7840859999999896,-5.7929563522338903,-5.9494605064392099]
[177,"C=CC(=O)N(c1ccc(I)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1","ALP-POS-568d9d36-1","ALP-POS-568d9d36-1",null,null,2.7523913869840002,null,null,26.2744066398215,4.5804670829480996,{"$nulls":4},true,false,"Ugi",null,-5.9791019999999904,-5.8706011772155797,-6.3164310455322301]
[178,"Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cc(F)ccc12","ALP-POS-902f21bb-1","ALP-POS-902f21bb-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.7633389999999798,-5.8193821907043501,-5.9673991203308097]
[179,"Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2ccncc12","ALP-POS-902f21bb-2","ALP-POS-902f21bb-2",null,null,95.243508043677807,null,null,87.170480892042704,4.0596305581420804,{"$nulls":4},false,false,null,null,-6.2154499999999997,-6.2177853584289604,-6.1488199234008798]
[180,"CC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-02c6a514-6","ALP-POS-02c6a514-6",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-4.7447270000000001,-4.9772796630859402,-4.79520463943481]
[181,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1","ALP-POS-02c6a514-9","ALP-POS-02c6a514-9",{"$nulls":5},5.3342976900194197,5.2729227513898298,{"$nulls":4},false,false,null,null,-5.1498043333333197,-5.2320079803466797,-4.79520463943481]
[182,"Nc1ccc2[nH]c(C(=O)N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2c1","ALP-POS-02c6a514-10","ALP-POS-02c6a514-10",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.0010666666666603,-5.8920173645019496,-6.057861328125]
[183,"CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-11","ALP-POS-02c6a514-11",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.7712493333333299,-4.9164705276489302,-4.79520463943481]
[184,"COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C","ALP-POS-02c6a514-13","ALP-POS-02c6a514-13",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.93656733333333,-5.15399265289307,-4.79520463943481]
[185,"CC(C)(C)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-17","ALP-POS-02c6a514-17",{"$nulls":5},5.5619552950381399,5.2547725061579902,{"$nulls":4},false,false,"Ugi",null,-4.6951626666666701,-4.9164705276489302,-4.79520463943481]
[186,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1","ALP-POS-02c6a514-19","ALP-POS-02c6a514-19",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.7619239999999996,-4.9298553466796902,-4.79520463943481]
[187,"Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-02c6a514-22","ALP-POS-02c6a514-22",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.2464213333333198,-5.28542232513428,-5.4096655845642099]
[188,"CC(C)(C)c1ccc(N(C(=O)c2ccncc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-26","ALP-POS-02c6a514-26",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.8845249999999902,-5.1115064620971697,-4.79520463943481]
[189,"Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21","ALP-POS-02c6a514-31","ALP-POS-02c6a514-31",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.4535833333333104,-5.5259351730346697,-5.9177308082580602]
[190,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1","ALP-POS-02c6a514-32","ALP-POS-02c6a514-32",{"$nulls":5},0.40251279333885398,6.3952203115987896,{"$nulls":4},false,false,"Ugi",null,-4.7235940000000003,-4.9164705276489302,-4.79520463943481]
[191,"CC(C)(C)c1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-33","ALP-POS-02c6a514-33",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.0155383333333203,-5.2411975860595703,-4.79520463943481]
[192,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnc3ccccn23)cc1","ALP-POS-02c6a514-34","ALP-POS-02c6a514-34",{"$nulls":5},37.474249233352097,4.42626705913555,{"$nulls":4},false,false,"Ugi",null,-4.8124953333333398,-4.9906644821167001,-4.79520463943481]
[193,"COc1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-02c6a514-40","ALP-POS-02c6a514-40",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.7536766666666699,-4.9298553466796902,-4.79520463943481]
[194,"Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1","ALP-POS-02c6a514-44","ALP-POS-02c6a514-44",{"$nulls":5},0.11194570714619299,6.9509925559345804,{"$nulls":4},false,false,"Ugi",null,-4.7289880000000002,-4.9164705276489302,-4.79520463943481]
[195,"CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-45","ALP-POS-02c6a514-45",{"$nulls":5},18.203887016918799,4.7398358686216397,{"$nulls":4},false,false,"Ugi",null,-4.7317280000000004,-4.9164705276489302,-4.79520463943481]
[196,"CC(C)(C)c1ccc(N(C(=O)c2ncc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-46","ALP-POS-02c6a514-46",{"$nulls":5},5.2855279530574002,5.2769116260201701,{"$nulls":4},false,false,"Ugi",null,-5.6673206666666402,-5.5835537910461399,-5.4831304550170898]
[197,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2n[nH]c3ccccc23)cc1","ALP-POS-02c6a514-48","ALP-POS-02c6a514-48",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.9959669999999896,-5.2063341140747097,-4.79520463943481]
[198,"CC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-49","ALP-POS-02c6a514-49",{"$nulls":5},0.80029876900771402,6.0967478511225002,{"$nulls":4},false,false,"Ugi",null,-5.3897013333333099,-5.4566216468811,-4.79520463943481]
[199,"CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-50","ALP-POS-02c6a514-50",{"$nulls":5},0.55669029312969798,6.2543863513120002,{"$nulls":4},false,false,"Ugi",null,-5.2757906666666496,-5.3244543075561497,-5.4096655845642099]
[200,"CC(C)(C)c1ccc(N(C(=O)C2CCCN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-51","ALP-POS-02c6a514-51",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.8104060000000004,-4.9906644821167001,-4.79520463943481]
[201,"CC(C)(C)c1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-02c6a514-52","ALP-POS-02c6a514-52",{"$nulls":5},1.7793471377264101,5.7497393159453098,{"$nulls":4},false,false,"Ugi",null,-5.4340869999999803,-5.4566216468811,-4.79520463943481]
[202,"CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1","ALP-POS-02c6a514-53","ALP-POS-02c6a514-53",{"$nulls":5},10.930637113974401,4.9613545235928997,{"$nulls":4},false,false,"Ugi",null,-5.4894323333333102,-5.5136818885803196,-4.8686695098876998]
[203,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1","ALP-POS-02c6a514-55","ALP-POS-02c6a514-55",{"$nulls":5},2.1877429247981701,5.6600037120008304,{"$nulls":4},false,false,"Ugi",null,-4.9446853333333296,-5.1248912811279297,-4.79520463943481]
[204,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccccc2)c2cccnc2)cc1","ALP-POS-02c6a514-56","ALP-POS-02c6a514-56",{"$nulls":5},11.2085795544034,4.9504494213721699,{"$nulls":4},false,false,"Ugi",null,-4.6878910000000102,-4.9164705276489302,-4.72131299972534]
[205,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1","ALP-POS-02c6a514-57","ALP-POS-02c6a514-57",{"$nulls":5},4.3616824074062404,5.3603459604291297,{"$nulls":4},false,false,"Ugi",null,-4.7753923333333397,-4.9906644821167001,-4.79520463943481]
[206,"CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1","ALP-POS-b0bc6a46-1","ALP-POS-b0bc6a46-1",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.7886793333333397,-4.9788398742675799,-4.72131299972534]
[207,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1","ALP-POS-b0bc6a46-2","ALP-POS-b0bc6a46-2",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.5656029999999799,-5.5885162353515598,-5.9673991203308097]
[208,"CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-b0bc6a46-4","ALP-POS-b0bc6a46-4",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.2991476666666504,-5.3344068527221697,-5.4096655845642099]
[209,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1","ALP-POS-b0bc6a46-5","ALP-POS-b0bc6a46-5",{"$nulls":5},0.28167842476426802,6.5502464166445602,{"$nulls":4},false,false,"Ugi",null,-4.6656563333333398,-4.9164705276489302,-4.79520463943481]
[210,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1","ALP-POS-b0bc6a46-7","ALP-POS-b0bc6a46-7",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.9218363333333199,-5.8498392105102504,-6.3164310455322301]
[211,"COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-b0bc6a46-8","ALP-POS-b0bc6a46-8",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.9281226666666598,-5.15399265289307,-4.79520463943481]
[212,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1","ALP-POS-b0bc6a46-10","ALP-POS-b0bc6a46-10",{"$nulls":5},1.9293414590257001,5.7145909031766404,{"$nulls":4},false,false,"Ugi",null,-5.0079666666666602,-5.2063341140747097,-4.79520463943481]
[213,"CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F","ALP-POS-b0bc6a46-11","ALP-POS-b0bc6a46-11",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.2546913333333096,-5.3244543075561497,-5.4096655845642099]
[214,"CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1","ALP-POS-b0bc6a46-12","ALP-POS-b0bc6a46-12",{"$nulls":5},3.9402377700374598,5.4044775702811396,{"$nulls":4},false,false,"Ugi",null,-5.0788399999999898,-5.2553186416626003,-4.79520463943481]
[215,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1","ALP-POS-b0bc6a46-13","ALP-POS-b0bc6a46-13",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.2602529999999801,-5.3244543075561497,-5.4096655845642099]
[216,"COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1","ALP-POS-b0bc6a46-14","ALP-POS-b0bc6a46-14",{"$nulls":5},62.702751306560103,4.20271340253385,{"$nulls":4},false,false,null,null,-5.5087966666666599,-5.4946932792663601,-4.8686695098876998]
[217,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1","ALP-POS-b0bc6a46-16","ALP-POS-b0bc6a46-16",{"$nulls":5},43.030095308525802,4.3662276919857499,{"$nulls":4},false,false,null,null,-6.0438983333333196,-5.9447617530822798,-6.3164310455322301]
[218,"COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-b0bc6a46-17","ALP-POS-b0bc6a46-17",{"$nulls":5},16.640631754210801,4.7788301899347498,{"$nulls":4},false,false,null,null,-5.9517269999999902,-5.9332771301269496,-6.057861328125]
[219,"COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO","ALP-POS-b0bc6a46-18","ALP-POS-b0bc6a46-18",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-6.5404479999999898,-6.3291153907775897,-6.4466567039489702]
[220,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1","ALP-POS-b0bc6a46-19","ALP-POS-b0bc6a46-19",{"$nulls":5},12.0753434624764,4.9181005076375799,{"$nulls":4},false,false,"Ugi",null,-5.2516146666666499,-5.3134508132934597,-4.79520463943481]
[221,"CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N","ALP-POS-b0bc6a46-20","ALP-POS-b0bc6a46-20",{"$nulls":5},54.890681160210001,4.2605013798526503,{"$nulls":4},false,false,"Ugi",null,-5.95183999999999,-5.8498392105102504,-6.3164310455322301]
[222,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1","ALP-POS-b0bc6a46-21","ALP-POS-b0bc6a46-21",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-5.5806693333333204,-5.6297760009765598,-5.9673991203308097]
[223,"COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-b0bc6a46-22","ALP-POS-b0bc6a46-22",{"$nulls":5},30.497677638908701,4.5157332303911604,{"$nulls":4},false,false,"Ugi",null,-5.56519099999998,-5.5885162353515598,-5.9673991203308097]
[224,"CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-b0bc6a46-23","ALP-POS-b0bc6a46-23",{"$nulls":5},56.281951235848901,4.2496308544449599,{"$nulls":4},false,false,"Ugi",null,-5.3944879999999804,-5.4566216468811,-4.79520463943481]
[225,"N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","ALP-POS-b0bc6a46-24","ALP-POS-b0bc6a46-24",{"$nulls":5},10.3951776243351,4.9831680853984599,{"$nulls":4},false,false,"Ugi",null,-5.3066309999999799,-5.3616991043090803,-4.79520463943481]
[226,"COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","ALP-POS-b0bc6a46-25","ALP-POS-b0bc6a46-25",{"$nulls":5},99.5,{"$nulls":5},false,false,"Ugi",null,-4.8946576666666601,-5.1248912811279297,-4.79520463943481]
[227,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1","ALP-POS-b0bc6a46-26","ALP-POS-b0bc6a46-26",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.6618249999999897,-5.6374998092651403,-5.9673991203308097]
[228,"N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1","ALP-POS-b0bc6a46-27","ALP-POS-b0bc6a46-27",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.8074179999999904,-5.7427225112915004,-6.3164310455322301]
[229,"O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1","ALP-POS-b0bc6a46-28","ALP-POS-b0bc6a46-28",{"$nulls":5},79.612798717639293,4.0990171085734897,{"$nulls":4},false,false,"Ugi",null,-4.8036426666666596,-4.9772796630859402,-4.79520463943481]
[230,"COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F","ALP-POS-b0bc6a46-29","ALP-POS-b0bc6a46-29",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-6.2359406666666697,-5.9223895072937003,-6.34022760391235]
[231,"Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12","ALP-POS-e2fddb0f-2","ALP-POS-e2fddb0f-2",null,null,53.251590903856197,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8458099999999904,-5.8637838363647496,-5.98439645767212]
[232,"Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccc(F)cc12","ALP-POS-cd485364-1","ALP-POS-cd485364-1",null,null,94.201215820749894,null,null,99.5,{"$nulls":5},false,false,null,null,-5.5872559999999796,-5.6365108489990199,-5.9673991203308097]
[233,"Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1","ALP-POS-cd485364-2","ALP-POS-cd485364-2",null,null,54.226464139425801,null,null,32.506102420656703,4.4880351005954502,{"$nulls":4},false,false,"3-aminopyridine-like","x12202",-6.2825119999999997,-6.1386208534240696,-6.4332246780395499]
[234,"O=C(Nc1cncc2ccccc12)C1=CCCc2ccc(Cl)cc21","MAT-POS-0c8fa4a7-1","MAT-POS-0c8fa4a7-1",null,null,8.1067237214766594E-2,null,null,0.23326725872218801,6.63214621428875,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7368463333333404,-4.9164705276489302,-4.79520463943481]
[235,"COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1","MAT-POS-0c8fa4a7-2","MAT-POS-0c8fa4a7-2",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,null,null,-5.8345356666666497,-5.8318152427673304,-5.9673991203308097]
[236,"Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12","MAT-POS-0c8fa4a7-3","MAT-POS-0c8fa4a7-3",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.3243409999999898,-5.40228176116943,-5.9673991203308097]
[237,"Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccc(F)c12","MAT-POS-0c8fa4a7-4","MAT-POS-0c8fa4a7-4",null,null,52.6458561743571,null,null,99.5,{"$nulls":5},false,false,null,null,-5.9188936666666496,-5.8758001327514604,-6.3164310455322301]
[238,"COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1","MAT-POS-53907a1c-1","MAT-POS-53907a1c-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.8430256666666498,-5.8318152427673304,-5.9673991203308097]
[239,"Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1","MAT-POS-53907a1c-2","MAT-POS-53907a1c-2",null,null,99,null,null,24.560084756978501,4.6097701387757999,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.1612506666666498,-5.1550922393798801,-5.4096655845642099]
[240,"O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1","MAT-POS-53907a1c-3","MAT-POS-53907a1c-3",null,null,1.5753122211450199,null,null,0.10465323293339,6.9802473509522001,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8934459999999902,-5.7804527282714799,-6.0081930160522496]
[241,"Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1","LOR-NOR-c954e7ad-1","LOR-NOR-c954e7ad-1",null,null,18.0242769895913,null,null,99.5,{"$nulls":4},132.6726013,false,false,"Isatins",null,-5.6921866666666503,-5.7780055999755904,-5.79052639007568]
[242,"CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21","LOR-NOR-c954e7ad-2","LOR-NOR-c954e7ad-2",null,null,57.552813512166097,null,null,99.5,{"$nulls":4},0,false,false,"Isatins",null,-5.4421996666666503,-5.6099877357482901,-5.7735290527343803]
[243,"CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21","LOR-NOR-c954e7ad-3","LOR-NOR-c954e7ad-3",null,null,24.2785993845437,null,null,99.5,{"$nulls":4},59.218046960000002,false,false,"Isatins",null,-5.4792413333333201,-5.6039581298828098,-5.9673991203308097]
[244,"CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O","LOR-NOR-c954e7ad-4","LOR-NOR-c954e7ad-4",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"Isatins",null,-6.7630436666666602,-7.0119524002075204,-6.89334964752197]
[245,"O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21","LOR-NOR-c954e7ad-5","LOR-NOR-c954e7ad-5",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"Isatins",null,-7.3511703333333296,-7.3380432128906197,-7.3269667625427202]
[246,"O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21","LOR-NOR-c954e7ad-6","LOR-NOR-c954e7ad-6",null,null,26.9074188886736,null,null,99.5,{"$nulls":4},50.613423740000002,false,false,"Isatins",null,-5.67740799999999,-5.7600769996643102,-5.6999917030334499]
[247,"CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21","MIC-UNK-91acba05-6","MIC-UNK-91acba05-6",{"$nulls":5},0.442977048918269,6.3536187744233397,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7013896666666701,-4.9164705276489302,-4.79520463943481]
[248,"Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1","CHO-MSK-00c5269a-1","CHO-MSK-00c5269a-1",null,null,3.3022889726015001,null,null,2.3342784739658198,5.6318473348833997,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7368463333333404,-4.9164705276489302,-4.79520463943481]
[249,"COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1","CHO-MSK-00c5269a-2","CHO-MSK-00c5269a-2",null,null,5.6540632145783096,null,null,1.1377618739731701,5.9439486233899101,{"$nulls":4},false,false,"3-aminopyridine-like","x12177",-4.67402766666667,-4.9164705276489302,-4.79520463943481]
[250,"O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1","CHO-MSK-00c5269a-4","CHO-MSK-00c5269a-4",null,null,3.7870972371691201,null,null,3.7009429865044199,5.4316876052148704,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7490546666666704,-4.9164705276489302,-4.79520463943481]
[251,"O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1","CHO-MSK-00c5269a-5","CHO-MSK-00c5269a-5",null,null,6.0195430072109897,null,null,3.6467351109202299,5.4380957815295599,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7769029999999999,-4.9164705276489302,-4.79520463943481]
[252,"O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1","ALP-POS-64a710fa-1","ALP-POS-64a710fa-1",null,null,3.0215092069257801,null,null,9.8611344907795004,5.0060731180463902,{"$nulls":4},false,false,null,null,-4.709651,-4.9906644821167001,-4.79520463943481]
[253,"CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12","ALP-POS-64a710fa-2","ALP-POS-64a710fa-2",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-4.8282236666666698,-4.9788398742675799,-4.79520463943481]
[254,"O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2","MAT-POS-199e2e7c-1","MAT-POS-199e2e7c-1",null,null,4.6489148660954198,null,null,5.1634140020718302,5.2870630518640702,null,null,null,216.8511326,false,false,"3-aminopyridine-like","x12000",-5.26334666666666,-5.3120374679565403,-5.9673991203308097]
[255,"O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21","FRA-DIA-c7e803f4-1","FRA-DIA-c7e803f4-1",null,null,5.3593348377623098,null,null,4.7574956193286004,5.32262160293633,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7502446666666698,-4.9164705276489302,-4.79520463943481]
[256,"O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12","PET-UNK-e44ffd04-1","PET-UNK-e44ffd04-1",null,null,93.8621436135832,null,null,99.5,{"$nulls":4},158.27886989999999,false,false,"3-aminopyridine-like","x12026",-5.6172423333333201,-5.6787605285644496,-5.9673991203308097]
[257,"COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1","EDJ-MED-c8e7a002-1","EDJ-MED-c8e7a002-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.7690493333333199,-5.6667594909668004,-5.9673991203308097]
[258,"COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1","EDJ-MED-c8e7a002-2","EDJ-MED-c8e7a002-2",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.3337616666666499,-6.19460105895996,-6.4162273406982404]
[259,"COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1","EDJ-MED-c8e7a002-3","EDJ-MED-c8e7a002-3",null,null,52.0493973733507,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.7085279999999896,-6.47580814361572,-6.76525926589966]
[260,"Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1","EDJ-MED-c8e7a002-4","EDJ-MED-c8e7a002-4",null,null,83.378131714781802,null,null,75.257381536925607,4.1234508963516197,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8419093333333203,-5.8888754844665501,-6.0408639907836896]
[261,"Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12","EDJ-MED-c8e7a002-5","EDJ-MED-c8e7a002-5",null,null,81.977935579022898,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.7216689999999897,-5.6913251876831099,-6.3164310455322301]
[262,"Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12","EDJ-MED-c8e7a002-6","EDJ-MED-c8e7a002-6",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.6139866666666602,-6.7032508850097701,-6.5138530731201199]
[263,"O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12","EDJ-MED-c8e7a002-9","EDJ-MED-c8e7a002-9",null,null,88.584014265151893,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.2037089999999999,-6.1782078742981001,-6.1488199234008798]
[264,"O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12","EDJ-MED-c8e7a002-10","EDJ-MED-c8e7a002-10",null,null,91.488719056821694,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.30441233333333,-6.2160296440124503,-5.9927892684936497]
[265,"O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12","EDJ-MED-c8e7a002-11","EDJ-MED-c8e7a002-11",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.2260429999999802,-6.1131572723388699,-6.4162273406982404]
[266,"O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12","EDJ-MED-c8e7a002-12","EDJ-MED-c8e7a002-12",null,null,99,null,null,99.5,{"$nulls":4},269.58283160000002,false,false,"3-aminopyridine-like",null,-6.1038529999999902,-5.9746575355529803,-6.0408639907836896]
[267,"O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12","EDJ-MED-c8e7a002-13","EDJ-MED-c8e7a002-13",null,null,81.756295431075003,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.2866469999999897,-6.1422595977783203,-6.4162273406982404]
[268,"O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12","EDJ-MED-c8e7a002-14","EDJ-MED-c8e7a002-14",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.8886466666666601,-5.9589567184448198,-6.1960258483886701]
[269,"O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12","EDJ-MED-c8e7a002-15","EDJ-MED-c8e7a002-15",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.49025433333333,-6.3949384689331099,-6.2119202613830602]
[270,"O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12","EDJ-MED-c8e7a002-16","EDJ-MED-c8e7a002-16",null,null,99,null,null,99.5,{"$nulls":4},99.672087629999993,false,false,"3-aminopyridine-like",null,-6.3602540000000003,-6.4801702499389604,-6.4507527351379403]
[271,"O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1","ALP-POS-8b8a49e1-4","ALP-POS-8b8a49e1-4",null,null,99,{"$nulls":8},false,false,"3-aminopyridine-like",null,-6.5533143333333301,-6.7661199569702104,-6.5772323608398402]
[272,"O=C(Nc1[nH]nc2cccc(F)c12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-5","JAG-UCB-52b62a6f-5",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.3684886666666598,-6.2390027046203604,-6.4332246780395499]
[273,"O=C(Nc1[nH]nc2ccccc12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-6","JAG-UCB-52b62a6f-6",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.1483149999999904,-5.1889557838439897,-4.8686695098876998]
[274,"O=C(Nc1[nH]nc2cccnc12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-7","JAG-UCB-52b62a6f-7",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.3773283333333302,-6.2574629783630398,-6.4332246780395499]
[275,"COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1","JAG-UCB-52b62a6f-8","JAG-UCB-52b62a6f-8",null,null,99,{"$nulls":8},false,false,"3-aminopyridine-like",null,-6.3670553333333197,-6.2390027046203604,-6.4332246780395499]
[276,"O=C(Nc1[nH]nc2cc(F)ccc12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-9","JAG-UCB-52b62a6f-9",null,null,99,{"$nulls":8},false,false,"3-aminopyridine-like",null,-6.5511936666666601,-6.2899155616760298,-6.76525926589966]
[277,"COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1","JAG-UCB-52b62a6f-10","JAG-UCB-52b62a6f-10",null,null,53.412686830095502,null,null,61.502193910526998,4.2111093917653797,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8269476666666504,-5.7812943458557102,-5.98439645767212]
[278,"Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-11","JAG-UCB-52b62a6f-11",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like","x12136",-5.25325333333332,-5.3134508132934597,-4.79520463943481]
[279,"COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1","JAG-UCB-52b62a6f-12","JAG-UCB-52b62a6f-12",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.4438673333333298,-6.0347342491149902,-5.5930647850036603]
[280,"O=C(Nc1cccc2cn[nH]c12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-13","JAG-UCB-52b62a6f-13",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.5508223333333202,-5.5203814506530797,-5.9911956787109402]
[281,"O=C(Nc1n[nH]c2ccnc(Br)c12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-15","JAG-UCB-52b62a6f-15",null,null,74.172847700287903,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.53545,-6.4347729682922399,-6.2119202613830602]
[282,"O=C(Nc1n[nH]c2ccncc12)C1CCOc2ccc(Cl)cc21","JAG-UCB-52b62a6f-16","JAG-UCB-52b62a6f-16",{"$nulls":5},70.252642260721203,4.1533373369364597,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.3410993333333296,-6.4560804367065403,-6.4507527351379403]
[283,"Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c12","JAG-UCB-52b62a6f-19","JAG-UCB-52b62a6f-19",null,null,98.088618612577704,null,null,25.9776427916361,4.5854002593072503,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.5877543333333204,-5.6849832534790004,-5.5439610481262198]
[284,"O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21","BEN-DND-b89db3f2-2","BEN-DND-b89db3f2-2",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.3899066666666604,-6.4563803672790501,-6.3658342361450204]
[285,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1","MAT-POS-500ca5bf-1","MAT-POS-500ca5bf-1",null,23.88,null,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.4177409999999799,-5.4148797988891602,-5.9177308082580602]
[286,"O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O","MAT-POS-500ca5bf-2","MAT-POS-500ca5bf-2",null,0,99,{"$nulls":8},false,false,"Ugi",null,-6.5228206666666599,-6.7465071678161603,-6.5772323608398402]
[287,"Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1","ALP-POS-7c842ab8-1","ALP-POS-7c842ab8-1",null,null,99,null,null,99.5,{"$nulls":4},127.1145887,false,false,"3-aminopyridine-like",null,-4.8272743333333299,-5.0389127731323198,-4.79520463943481]
[288,"O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12","EDJ-MED-50011917-1","EDJ-MED-50011917-1",null,null,4.4208198633633096,null,null,4.5670547127788597,5.3403637855649704,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.7640119999999797,-5.7049403190612802,-5.9177308082580602]
[289,"C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1","MAT-POS-8a69d52e-2","MAT-POS-8a69d52e-2",null,null,2.6550653352339002,null,null,0.67928973389779201,6.1679449488499198,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.0499080000000296,-4.9164705276489302,-5.0084271430969203]
[290,"C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1","MAT-POS-8a69d52e-3","MAT-POS-8a69d52e-3",null,null,99,null,null,52.070613864035799,4.2834073023667099,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[291,"C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12","MAT-POS-8a69d52e-5","MAT-POS-8a69d52e-5",null,null,79.569659395371801,null,null,99.5,{"$nulls":4},170.52830080000001,false,false,"3-aminopyridine-like",null,-4.7811003333333399,-4.9164705276489302,-4.79520463943481]
[292,"C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12","MAT-POS-8a69d52e-6","MAT-POS-8a69d52e-6",null,null,35.126357060463903,null,null,99.5,{"$nulls":4},83.829737850000001,false,false,"3-aminopyridine-like",null,-4.7219836666666701,-4.9164705276489302,-4.79520463943481]
[293,"C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12","MAT-POS-8a69d52e-7","MAT-POS-8a69d52e-7",null,null,1.8297093070494901,null,null,1.7134882426568201,5.7661188711972198,null,null,null,111.51287360000001,false,false,"3-aminopyridine-like","x12073",-4.7219836666666701,-4.9164705276489302,-4.79520463943481]
[294,"O=C(NC1N=Nc2ccccc21)C1CCOc2ccc(Cl)cc21","DAR-DIA-6a508060-7","DAR-DIA-6a508060-7",null,null,99,null,null,99.5,{"$nulls":7},"3-aminopyridine-like",null,-5.5127703333333198,-5.5973167419433603,-5.9673991203308097]
[295,"COc1ccccc1OCCNC(=O)c1cncc2ccccc12","MAR-UCB-f313ec4d-2","MAR-UCB-f313ec4d-2",null,null,5.7806789242107204,null,null,3.2413045281603301,5.48928016406603,null,null,null,91.343471829999999,false,false,null,"x11813",-4.7310960000000097,-4.9164705276489302,-4.79520463943481]
[296,"COc1ccccc1OCCC(=O)Nc1cncc2ccccc12","MAR-UCB-f313ec4d-3","MAR-UCB-f313ec4d-3",null,null,85.411091098270006,null,null,96.482004567259594,{"$nulls":4},0,false,false,null,null,-4.75749166666668,-4.9298553466796902,-4.79520463943481]
[297,"COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12","MAR-UCB-f313ec4d-4","MAR-UCB-f313ec4d-4",null,null,99,null,null,99.5,{"$nulls":5},false,false,"quinolones",null,-5.4878306666666496,-5.5136818885803196,-4.8686695098876998]
[298,"O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1","MAR-UCB-f313ec4d-6","MAR-UCB-f313ec4d-6",null,null,7.25369628860307,null,null,5.4456036462827102,5.2639539716072301,null,null,null,88.850011409999993,false,false,null,"x11812",-4.7541166666666701,-4.9164705276489302,-4.79520463943481]
[299,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1","ERI-UCB-a0b0dbcb-2","ERI-UCB-a0b0dbcb-2",null,65.66,2.1895162773641399,null,null,2.1640591566996199,5.6647308715335596,null,null,null,99.075038090000007,false,false,"quinolones",null,-4.7642463333333298,-4.9164705276489302,-4.79520463943481]
[300,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1","ERI-UCB-a0b0dbcb-4","ERI-UCB-a0b0dbcb-4",null,70.965000000000003,5.6464749131664904,null,null,3.7997194894517001,5.4202484635621104,null,null,null,82.894389610000005,false,false,"quinolones","x11616",-5.5455999999999896,-5.6163911819457999,-5.9673991203308097]
[301,"COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1","ERI-UCB-a0b0dbcb-6","ERI-UCB-a0b0dbcb-6",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"quinolones",null,-4.811242,-4.9906644821167001,-4.79520463943481]
[302,"COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1","ERI-UCB-a0b0dbcb-8","ERI-UCB-a0b0dbcb-8",null,null,99,null,null,99.5,{"$nulls":4},97.958357520000007,false,false,"quinolones","x12025",-5.4473769999999897,-5.4654345512390101,-4.8686695098876998]
[303,"COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1","ERI-UCB-a0b0dbcb-9","ERI-UCB-a0b0dbcb-9",null,null,99,null,null,99.5,{"$nulls":4},82.815282280000005,false,false,"quinolones","x12064",-5.0992239999999898,-5.2553186416626003,-4.79520463943481]
[304,"COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1","ERI-UCB-a0b0dbcb-11","ERI-UCB-a0b0dbcb-11",null,null,99,null,null,27.3389013417572,4.56321894224806,null,null,null,80.138468709999998,false,false,"quinolones",null,-4.7631439999999996,-4.9906644821167001,-4.79520463943481]
[305,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1","ERI-UCB-a0b0dbcb-12","ERI-UCB-a0b0dbcb-12",null,50.93,null,null,null,4.5713421013562199,5.3399562765947604,null,null,null,76.925962549999994,false,false,"quinolones",null,-4.7486723333333396,-4.9164705276489302,-4.79520463943481]
[306,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1","ERI-UCB-a0b0dbcb-13","ERI-UCB-a0b0dbcb-13",null,24.82,null,null,null,34.167336606466499,4.4663888737677198,null,null,null,71.706668320000006,false,false,"quinolones",null,-5.4449286666666499,-5.5349483489990199,-5.9673991203308097]
[307,"O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1","MAT-POS-173a45da-1","MAT-POS-173a45da-1",null,null,1.02108749221712,null,null,2.1124592316149098,5.6752116637536698,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.6975416666666803,-4.9164705276489302,-4.72131299972534]
[308,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1","MAT-POS-173a45da-2","MAT-POS-173a45da-2",null,9.6,null,null,null,99.5,{"$nulls":4},53.828431940000002,false,false,"3-aminopyridine-like",null,-5.4364159999999799,-5.5136818885803196,-4.8686695098876998]
[309,"O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12","PET-UNK-3c72d439-1","PET-UNK-3c72d439-1",null,null,11.380689106609699,null,null,3.3972682481296599,5.4688701599056504,null,null,null,163.30465290000001,false,false,"3-aminopyridine-like","x11810",-5.5446356666666503,-5.6663274765014604,-5.9673991203308097]
[310,"O=C(Cc1cc(Cl)cc(Cc2ccn[nH]2)c1)Nc1cncc2ccccc12","PET-UNK-372a2f82-1","PET-UNK-372a2f82-1",null,null,9.3910134019493707,null,null,5.0407871491874996,5.2975016405671997,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.9523856666666601,-5.0369720458984402,-4.79520463943481]
[311,"C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","MAT-POS-8e4737f4-1","MAT-POS-8e4737f4-1",null,null,23.976226041389602,null,null,19.4982866141812,4.7100035500066904,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.6688723333333497,-4.9164705276489302,-4.72131299972534]
[312,"O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1","MAT-POS-8e4737f4-2","MAT-POS-8e4737f4-2",null,null,37.720802093273498,null,null,99.5,{"$nulls":5},false,false,null,null,-4.7833193333333401,-4.9164705276489302,-4.79520463943481]
[313,"O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2","MAT-POS-14ad9fe9-1","MAT-POS-14ad9fe9-1",null,null,4.0395073051613304,null,null,7.2719766294949197,5.1383475255090998,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.9412239999999903,-5.9014401435852104,-6.3898959159851101]
[314,"O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12","MAT-POS-afd4d4fd-2","MAT-POS-afd4d4fd-2",null,null,99,null,null,40.650398047308698,4.3909351974523698,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.2673009999999802,-5.3335399627685502,-5.9177308082580602]
[315,"CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1","ROB-IMP-e811baff-1","ROB-IMP-e811baff-1",null,null,15.327260645172,null,null,1.4204296117065001,5.8475802825358096,null,null,null,148.95344510000001,false,false,"3-aminopyridine-like","x11798",-6.75400166666667,-6.4832744598388699,-6.8283596038818404]
[316,"CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1","PET-UNK-1901c25b-1","PET-UNK-1901c25b-1",null,null,0.83421057188025305,null,null,0.28463401424628298,6.5457132022250999,null,null,null,91.000028709999995,false,false,"3-aminopyridine-like","x11790",-4.7240070000000198,-4.9164705276489302,-4.72131299972534]
[317,"O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21","ALP-POS-477dc5b7-1","ALP-POS-477dc5b7-1",null,null,0.28949291695843499,null,null,0.32387234828101802,6.48962612979658,null,null,null,0,false,false,"3-aminopyridine-like",null,-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[318,"O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21","ALP-POS-477dc5b7-2","ALP-POS-477dc5b7-2",null,null,0.72040346153407098,null,null,0.258756865710846,6.5871081180537603,{"$nulls":4},false,false,"3-aminopyridine-like","x12171",-5.0793729999999897,-5.1708602905273402,-5.9177308082580602]
[319,"O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21","ALP-POS-477dc5b7-3","ALP-POS-477dc5b7-3",null,null,93.923358375480007,null,null,40.711130960470904,4.3902868326962698,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.6976186666666804,-4.9164705276489302,-4.72131299972534]
[320,"C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1","EDJ-MED-e4b030d8-2","EDJ-MED-e4b030d8-2",null,null,0.52371041112361605,null,null,0.23130176785690501,6.6358210478711301,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.0499080000000296,-4.9164705276489302,-5.0084271430969203]
[321,"C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1","EDJ-MED-e4b030d8-3","EDJ-MED-e4b030d8-3",null,null,45.403272552104397,null,null,20.076657625044501,4.6973085871357103,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.0243980000000299,-4.9164705276489302,-5.0084271430969203]
[322,"COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12","EDJ-MED-e4b030d8-7","EDJ-MED-e4b030d8-7",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.7207739999999996,-4.9164705276489302,-4.79520463943481]
[323,"Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2","EDJ-MED-e4b030d8-8","EDJ-MED-e4b030d8-8",{"$nulls":5},3.6688094427442799,5.4354748448299901,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7219836666666701,-4.9164705276489302,-4.79520463943481]
[324,"C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12","EDJ-MED-e4b030d8-11","EDJ-MED-e4b030d8-11",null,null,0.16383897866438499,null,null,0.16863013323185899,6.7730648168584304,null,null,null,0,false,false,"3-aminopyridine-like",null,-4.6768836666666704,-4.9164705276489302,-4.79520463943481]
[325,"O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1","EDJ-MED-e4b030d8-12","EDJ-MED-e4b030d8-12",null,null,3.5560504956682699,null,null,99.5,{"$nulls":5},false,false,null,null,-5.0393013333333601,-4.9164705276489302,-5.0084271430969203]
[326,"C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","EDJ-MED-e4b030d8-13","EDJ-MED-e4b030d8-13",null,null,0.338697424222203,null,null,0.28362627328257201,6.5472535414257296,{"$nulls":4},false,false,"3-aminopyridine-like","x12207",-4.6975416666666803,-4.9164705276489302,-4.72131299972534]
[327,"O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21","MAT-POS-11b63608-1","MAT-POS-11b63608-1",null,90.59,1.4428095765562701,null,null,0.85090288621377297,6.0701200032387499,null,null,null,129.92273359999999,false,false,"3-aminopyridine-like",null,-5.0243980000000299,-4.9164705276489302,-5.0084271430969203]
[328,"Cc1ccncc1NC(=O)[C@@H](C)OC(F)F","MAT-POS-5d20d11c-1","MAT-POS-5d20d11c-1",null,null,99,{"$nulls":7},1.182454318,false,false,null,"x11708",-6.3505299999999902,-6.3043332099914604,-6.0558896064758301]
[329,"O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12","MAT-POS-bbbbc21a-3","MAT-POS-bbbbc21a-3",null,78.319999999999993,0.49190016113017798,null,null,1.44887030485255,5.8389704885162601,null,null,null,349.78250609999998,false,false,"3-aminopyridine-like","x11831",-4.6561199999999996,-4.9164705276489302,-4.79520463943481]
[330,"O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21","MAT-POS-b3e365b9-1","MAT-POS-b3e365b9-1",null,52.82,0.24551638243261001,null,null,0.18959152737561799,6.7221810746785096,null,null,null,269.26643790000003,false,false,"3-aminopyridine-like","x11612",-4.9930680000000303,-4.9164705276489302,-4.9345355033874503]
[331,"O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21","MAT-POS-b3e365b9-2","MAT-POS-b3e365b9-2",null,83.314999999999998,58.7942997010406,null,null,49.8,{"$nulls":4},121.5111553,false,false,"3-aminopyridine-like",null,-4.7340500000000096,-4.9164705276489302,-4.79520463943481]
[332,"Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21","MAT-POS-b3e365b9-3","MAT-POS-b3e365b9-3",null,null,6.3791847222610301,null,null,4.9462784159060398,5.3057214417376404,null,null,null,152.6262341,false,false,"3-aminopyridine-like",null,-5.0947023333333199,-5.1870880126953098,-5.9177308082580602]
[333,"Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21","MAT-POS-b3e365b9-4","MAT-POS-b3e365b9-4",null,null,99,null,null,99.5,{"$nulls":4},64.72338001,false,false,"3-aminopyridine-like","x11809",-4.8063766666666696,-4.9781036376953098,-4.79520463943481]
[334,"O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21","MAT-POS-bfb445d4-2","MAT-POS-bfb445d4-2",null,null,31.043034812006301,null,null,5.80242437708152,5.2363905109892697,null,null,null,178.51056449999999,false,false,"3-aminopyridine-like","x11789",-5.54072099999998,-5.6663274765014604,-5.9673991203308097]
[335,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","MAT-POS-f2460aef-1","MAT-POS-f2460aef-1",null,100,0.41439380650075303,null,null,0.10028685287997501,6.9987559971482902,null,null,null,91.968536209999996,false,false,"Ugi","N0050",-4.6962970000000004,-4.9298553466796902,-4.79520463943481]
[336,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","MAT-POS-f2460aef-2","MAT-POS-f2460aef-2",null,100,14.4674395678281,null,null,15.624573474133101,4.8061918293668402,null,null,null,140.5035603,false,false,"Ugi",null,-4.9231333333333298,-5.0089435577392596,-5.4096655845642099]
[337,"CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","MAT-POS-f2460aef-3","MAT-POS-f2460aef-3",null,100,1.0495685400918,null,null,0.29171937817900701,6.53503472083821,null,null,null,56.898391879999998,false,false,"Ugi",null,-5.6708256666666497,-5.5835537910461399,-5.4831304550170898]
[338,"CC(C)(C)c1ccc(N(C(=O)c2ccc(Cl)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","MAT-POS-f2460aef-4","MAT-POS-f2460aef-4",null,69.314999999999998,0.51471253717653498,null,null,0.31484777001529701,6.5018993783456596,null,null,null,0,false,false,"Ugi",null,-4.9391313333333198,-5.1597537994384801,-4.79520463943481]
[339,"CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","MAT-POS-f2460aef-5","MAT-POS-f2460aef-5",null,100,4.8354868722775999,null,null,5.8300552235989498,5.23432733148615,null,null,null,126.02956589999999,false,false,"Ugi",null,-5.2332649999999798,-5.3134508132934597,-4.79520463943481]
[340,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O","JOH-MSK-46727e7b-1","JOH-MSK-46727e7b-1",null,null,2.5859553073006698E-2,null,null,3.0060413586470599E-2,7.5220050484634697,{"$nulls":4},false,false,null,null,-6.3616036666666602,-6.6225547790527299,-6.3386292457580602]
[341,"COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1","LON-WEI-4d77710c-1","LON-WEI-4d77710c-1",null,null,99,24.992544651031501,3.3972309827804601,{"$nulls":6},false,false,null,null,-5.76126433333331,-5.70643854141235,-5.9911956787109402]
[342,"O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1","LON-WEI-4d77710c-2","LON-WEI-4d77710c-2",null,null,9.9211751018425803E-2,49.026624679565401,95.884983062744098,0.39748346459654599,6.4006809333819596,{"$nulls":4},false,false,null,null,-5.8247339999999896,-5.8121876716613796,-5.98439645767212]
[343,"CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C","LON-WEI-4d77710c-3","LON-WEI-4d77710c-3",null,null,99,-0.19808306172490101,-0.25133109092712402,{"$nulls":6},false,false,null,null,-6.1625169999999896,-5.86380815505981,-5.2610301971435502]
[344,"Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1","LON-WEI-4d77710c-4","LON-WEI-4d77710c-4",null,null,99,8.1554841995239293,9.6613419055938703,{"$nulls":6},false,false,"3-aminopyridine-like",null,-4.7124649999999999,-4.9298553466796902,-4.79520463943481]
[345,"COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC","LON-WEI-4d77710c-5","LON-WEI-4d77710c-5",null,null,99,1.60383385419846,10.777422904968301,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.7655843333333099,-5.70643854141235,-5.9911956787109402]
[346,"CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1","LON-WEI-4d77710c-6","LON-WEI-4d77710c-6",null,null,99,22.3982961177826,11.938231945037799,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.5701029999999996,-6.2662868499755904,-6.76525926589966]
[347,"CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12","LON-WEI-4d77710c-8","LON-WEI-4d77710c-8",null,null,0.147204451466279,67.467517852783203,98.611286163330107,0.281743663714076,6.5501458422559704,{"$nulls":4},false,false,null,null,-6.6717293333333298,-6.4595365524292001,-6.4963250160217303]
[348,"Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1","LON-WEI-4d77710c-9","LON-WEI-4d77710c-9",null,null,99,54.681573510169997,7.9744405746459996,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.3079133333333202,-6.19460105895996,-6.4162273406982404]
[349,"O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl","LON-WEI-4d77710c-10","LON-WEI-4d77710c-10",null,null,0.50915462820978896,98.5090522766113,99.831733703613295,1.39702780099354,5.8547949512960198,{"$nulls":4},false,false,null,null,-6.3721156666666596,-6.3343801498413104,-6.6377253532409703]
[350,"COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12","LON-WEI-4d77710c-11","LON-WEI-4d77710c-11",null,null,0.33457360774984302,47.7145900726318,97.810432434082003,0.93492586109504305,6.0292228269819503,{"$nulls":4},false,false,null,null,-6.3596103333333298,-6.6244392395019496,-6.5874156951904297]
[351,"CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1","LON-WEI-4d77710c-12","LON-WEI-4d77710c-12",null,null,99,17.103301048278801,4.9009582996368399,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.0652913333333203,-5.8127522468566903,-5.9911956787109402]
[352,"CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O","LON-WEI-4d77710c-13","LON-WEI-4d77710c-13",null,null,99,-0.41959530860185601,6.7518637180328396,{"$nulls":6},false,false,null,null,-6.7082583333333297,-6.5069031715393102,-6.8283596038818404]
[353,"COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1","LON-WEI-4d77710c-18","LON-WEI-4d77710c-18",null,null,99,7.0564430952072099,17.897763252258301,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.3892886666666602,-6.1251096725463903,-6.7155909538268999]
[354,"O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O","LON-WEI-4d77710c-19","LON-WEI-4d77710c-19",null,null,1.1565861472469201,96.315227508544893,99.395099639892607,1.78039855111307,5.7494827678178799,{"$nulls":4},false,false,null,null,-5.8264779999999901,-5.8328952789306596,-6.057861328125]
[355,"CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O","LON-WEI-4d77710c-20","LON-WEI-4d77710c-20",null,null,99,1.6634719371795701,6.69009554386139,{"$nulls":6},false,false,null,null,-4.9519053333333298,-5.0369720458984402,-4.79520463943481]
[356,"Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12","LON-WEI-4d77710c-21","LON-WEI-4d77710c-21",null,null,99,-0.20447289943695099,-1.15867936611176,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.5558563333333204,-5.4314332008361799,-4.8686695098876998]
[357,"CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O","LON-WEI-4d77710c-22","LON-WEI-4d77710c-22",null,null,99,6.0979759693145796,6.6261978149414098,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.5498569999999798,-5.4630789756774902,-5.4831304550170898]
[358,"Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O","LON-WEI-4d77710c-23","LON-WEI-4d77710c-23",null,null,null,-2.9052182435989402,0.168264150619507,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.4994046666666501,-5.5751314163207999,-5.9673991203308097]
[359,"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1","LON-WEI-4d77710c-24","LON-WEI-4d77710c-24",null,null,2.68928825055437,91.763576507568402,97.884983062744098,4.6550765439004902,5.33207317347527,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.3167756666666603,-5.3839907646179199,-4.8686695098876998]
[360,"CCCc1c(C)[nH]c2[nH]n(-c3ccccc3)c(=O)c2c1=O","LON-WEI-4d77710c-26","LON-WEI-4d77710c-26",null,null,99,4.2300318777561197,2.8093715906143202,{"$nulls":6},false,false,null,null,-6.4731366666666501,-6.4115886688232404,-6.4162273406982404]
[361,"CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O","LON-WEI-4d77710c-27","LON-WEI-4d77710c-27",null,null,99,4.7859423160552996,2.2981895804405199,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.4693503333333098,-5.4315710067748997,-5.4096655845642099]
[362,"COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1","LON-WEI-4d77710c-28","LON-WEI-4d77710c-28",null,null,99,18.477102756500202,0.63045793771743797,{"$nulls":6},false,false,null,null,-5.20924533333333,-5.2497649192810103,-4.8686695098876998]
[363,"CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1","LON-WEI-4d77710c-29","LON-WEI-4d77710c-29",null,null,99,23.169328927993799,2.5537805594503902,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.5550296666666599,-6.35560846328735,-6.4332246780395499]
[364,"CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O","LON-WEI-4d77710c-30","LON-WEI-4d77710c-30",null,null,99,3.7870073318481401,12.185303211212201,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.6769126666666496,-5.5512166023254403,-4.8686695098876998]
[365,"N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1","LON-WEI-4d77710c-32","LON-WEI-4d77710c-32",null,null,1.36061636247478,97.120338439941406,98.869010925292997,2.05849169019131,5.6864508818417896,{"$nulls":4},false,false,null,null,-5.3400409999999798,-5.4473390579223597,-5.9177308082580602]
[366,"COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2","LON-WEI-4d77710c-33","LON-WEI-4d77710c-33",null,null,99,51.152288436889599,5.2268370389938399,{"$nulls":6},false,false,null,null,-5.0112313333333196,-5.2063341140747097,-4.79520463943481]
[367,"COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12","LON-WEI-4d77710c-36","LON-WEI-4d77710c-36",null,null,99,23.716719150543199,5.8125665187835702,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.7059919999999904,-6.52453517913818,-6.8283596038818404]
[368,"CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1","LON-WEI-4d77710c-37","LON-WEI-4d77710c-37",null,null,99,0.77103304862976096,-1.2119275778531999,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.4173466666666599,-6.1251096725463903,-6.7155909538268999]
[369,"CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12","LON-WEI-4d77710c-39","LON-WEI-4d77710c-39",null,null,99,32.568688869476297,67.948879241943402,44.4815602697578,4.3518199875082502,{"$nulls":4},false,false,null,null,-5.2439916666666502,-5.3269305229187003,-4.79520463943481]
[370,"CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O","LON-WEI-4d77710c-40","LON-WEI-4d77710c-40",null,null,99,25.697549343109099,0.93077743053436302,{"$nulls":6},false,false,null,null,-5.0261726666666604,-5.0969600677490199,-5.4096655845642099]
[371,"COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc2cccnc12","LON-WEI-4d77710c-41","LON-WEI-4d77710c-41",null,null,99,65.346111297607393,37.373800277709996,{"$nulls":6},false,false,null,null,-6.2998826666666599,-6.5124549865722701,-6.3658342361450204]
[372,"CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O","LON-WEI-4d77710c-42","LON-WEI-4d77710c-42",null,null,99,26.391904830932599,12.202342510223399,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.2660179999999901,-5.3120374679565403,-5.9673991203308097]
[373,"COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12","LON-WEI-4d77710c-43","LON-WEI-4d77710c-43",null,null,99,5.6996803283691397,9.0308837890625,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.1255503333333303,-5.1889557838439897,-4.8686695098876998]
[374,"CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O","LON-WEI-4d77710c-44","LON-WEI-4d77710c-44",null,null,null,50.549520492553697,90.300319671630902,29.6429810673398,4.5280781233649599,{"$nulls":4},false,false,null,null,-5.3515466666666498,-5.4130930900573704,-4.8686695098876998]
[375,"COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1","LON-WEI-4d77710c-48","LON-WEI-4d77710c-48",null,null,99,1.12034076452255,2.4984025359153699,{"$nulls":6},false,false,null,null,-5.76126433333331,-5.70643854141235,-5.9911956787109402]
[376,"Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O","LON-WEI-4d77710c-49","LON-WEI-4d77710c-49",null,null,99,-2.8434503972530401,-6.8988282680511501,{"$nulls":6},false,false,null,null,-6.6451693333333299,-6.4559903144836399,-6.4963250160217303]
[377,"Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12","LON-WEI-4d77710c-51","LON-WEI-4d77710c-51",null,null,99,38.964855194091797,94.523960113525405,27.658120109671401,4.5581773417155498,{"$nulls":4},false,false,null,null,-6.0141579999999797,-5.8194065093994096,-5.2440328598022496]
[378,"CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O","LON-WEI-4d77710c-53","LON-WEI-4d77710c-53",null,null,null,-1.36954199522734,-3.78061766922474,{"$nulls":6},false,false,null,null,-4.7693493333333397,-4.9298553466796902,-4.79520463943481]
[379,"CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O","LON-WEI-4d77710c-55","LON-WEI-4d77710c-55",null,null,99,15.2736954689026,11.171458721160899,{"$nulls":6},false,false,null,null,-6.0141579999999797,-5.8194065093994096,-5.2440328598022496]
[380,"COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12","LON-WEI-4d77710c-56","LON-WEI-4d77710c-56",null,null,99,-3.98296046257019,-0.95846641063690197,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.666836,-6.4719696044921902,-6.4332246780395499]
[381,"COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1","LON-WEI-4d77710c-58","LON-WEI-4d77710c-58",null,null,99,21.318422675132801,17.567624568939198,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.41825799999999,-6.1251096725463903,-6.7155909538268999]
[382,"O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1","LON-WEI-4d77710c-61","LON-WEI-4d77710c-61",null,null,0.65952006081524295,31.755058288574201,94.376995086669893,7.2951008698351698,5.13696869871091,{"$nulls":4},false,false,null,null,-5.8010216666666503,-5.72316217422485,-5.98439645767212]
[383,"Nc1n[nH]c2cc(O)nc(O)c12","LON-WEI-4d77710c-62","LON-WEI-4d77710c-62",null,null,99,6.1448347568511998,30.864749908447301,{"$nulls":6},false,false,null,null,-7.5637459999999903,-7.3190994262695304,-7.64457035064697]
[384,"COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1","LON-WEI-4d77710c-63","LON-WEI-4d77710c-63",null,null,99,18.762512445449801,3.1565493941307099,{"$nulls":6},false,false,null,null,-5.5641273333333103,-5.4874615669250497,-5.4096655845642099]
[385,"O=S(=O)(Nc1ccccc1SCc1cccc(Cl)c1F)c1cc(Cl)sc1Cl","LON-WEI-4d77710c-64","LON-WEI-4d77710c-64",null,null,1.9190594882534999,90.336524963378906,81.267307281494098,2.2286369941275699,5.6519606647121901,{"$nulls":4},false,false,null,null,-6.1798353333333296,-5.9807195663452104,-6.057861328125]
[386,"CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1","LON-WEI-4d77710c-65","LON-WEI-4d77710c-65",null,null,0.16420786881836,8.3045790195465106,69.878593444824205,4.1635078985168503,5.3805406071125601,{"$nulls":4},false,false,null,null,-6.0711353333333298,-5.8858690261840803,-6.3164310455322301]
[387,"COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C","LON-WEI-4d77710c-66","LON-WEI-4d77710c-66",null,null,0.52171993105269598,34.969115257263198,77.037269592285199,5.7202923410275703,5.2425817756036901,{"$nulls":4},false,false,null,null,-6.5331706666666696,-6.7465071678161603,-6.5772323608398402]
[388,"O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1","LON-WEI-4d77710c-67","LON-WEI-4d77710c-67",null,null,0.319066780470385,28.9222574234009,71.203407287597699,0.88080667761406795,6.0551194015295504,{"$nulls":4},false,false,null,null,-6.2025703333333304,-6.3387975692748997,-6.2393546104431197]
[389,"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1","LON-WEI-4d77710c-69","LON-WEI-4d77710c-69",null,null,0.21857160105318801,55.867944717407198,76.349304199218807,6.2623448295064099,5.2032630220866203,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.50856533333332,-5.5319285392761204,-5.5439610481262198]
[390,"N#Cc1cnn(C(=O)c2cccs2)c1C1CC1","LON-WEI-4d77710c-70","LON-WEI-4d77710c-70",null,null,0.36317907008502798,33.190628051757798,68.952075958251996,3.2376597994793701,5.4897687871363603,{"$nulls":4},false,false,null,null,-6.4717243333333299,-6.6767382621765101,-6.3727316856384304]
[391,"O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1","LON-WEI-4d77710c-71","LON-WEI-4d77710c-71",null,null,1.43695729595452,9.6293928623199498,37.480298042297399,{"$nulls":6},false,false,null,null,-6.6056823333333297,-6.7428283691406197,-6.5138530731201199]
[392,"Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1","LON-WEI-4d77710c-73","LON-WEI-4d77710c-73",null,null,0.25540529153316299,78.962724685668903,97.735885620117202,0.64933099029682795,6.1875338692761304,{"$nulls":4},false,false,null,null,-5.8074103333333298,-5.8328952789306596,-6.057861328125]
[393,"CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1","LON-WEI-4d77710c-74","LON-WEI-4d77710c-74",null,null,0.63491872689214202,78.969112396240206,80.702873229980497,2.3992042591785401,5.6199327762681603,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8369146666666598,-5.8637838363647496,-5.98439645767212]
[394,"Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O","LON-WEI-4d77710c-75","LON-WEI-4d77710c-75",null,null,0.65811387325484205,92.568687438964801,94.905216217041001,0.44317853813684299,6.3534212794042304,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.5837586666666503,-5.6623682975768999,-5.6999917030334499]
[395,"c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1","LON-WEI-4d77710c-76","LON-WEI-4d77710c-76",null,null,0.15248308461233401,47.137378692627003,96.656013488769503,0.22123226888252301,6.6551515266642998,{"$nulls":4},false,false,null,null,-5.6852113333333198,-5.5054845809936497,-5.7586975097656197]
[396,"CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1","PET-UNK-7374c256-2","PET-UNK-7374c256-2",null,null,90.757572686253795,null,null,15.936096654178201,4.7976180448686101,null,null,null,97.848099629999993,false,false,"3-aminopyridine-like","x11797",-4.9649663333333303,-5.0369720458984402,-4.79520463943481]
[397,"Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1","CHO-MSK-6e55470f-5","CHO-MSK-6e55470f-5",null,null,24.258437305055999,null,null,23.924532122990101,4.6211565466917897,null,null,null,347.7548031,false,false,"3-aminopyridine-like","x11723",-5.9674249999999898,-5.9332771301269496,-6.057861328125]
[398,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1","CHO-MSK-6e55470f-7","CHO-MSK-6e55470f-7",null,100,13.332392211263899,null,null,20.646399794696599,4.6851556672817001,null,null,null,295.12268360000002,false,false,"3-aminopyridine-like",null,-5.6171689999999996,-5.5098361968994096,-4.8856668472290004]
[399,"COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F","CHO-MSK-6e55470f-14","CHO-MSK-6e55470f-14",null,null,7.3942636886495503,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.2605523333333304,-5.3399124145507804,-5.9673991203308097]
[400,"CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12","CHO-MSK-6e55470f-17","CHO-MSK-6e55470f-17",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.7011179999999797,-5.7368927001953098,-5.9673991203308097]
[401,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1","CHO-MSK-6e55470f-19","CHO-MSK-6e55470f-19",null,41.78,48.7708834296308,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.4609849999999804,-5.4769515991210902,-5.9177308082580602]
[402,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1","CHO-MSK-6e55470f-21","CHO-MSK-6e55470f-21",null,null,99,{"$nulls":8},false,false,"3-aminopyridine-like",null,-4.7751306666666604,-4.9647188186645499,-4.79520463943481]
[403,"COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1","CHO-MSK-6e55470f-22","CHO-MSK-6e55470f-22",null,67.344999999999999,13.788133358579501,null,null,71.488653371591298,4.1457628836416101,null,null,null,0,false,false,"3-aminopyridine-like",null,-5.75570766666665,-5.7368927001953098,-5.9673991203308097]
[404,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1","CHO-MSK-6e55470f-24","CHO-MSK-6e55470f-24",null,null,99,null,null,99.5,{"$nulls":4},52.678629909999998,false,false,"3-aminopyridine-like",null,-5.2652169999999803,-5.3616991043090803,-4.79520463943481]
[405,"CN(C)c1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-87c86d55-1","ALP-POS-87c86d55-1",null,null,14.2969782860163,null,null,4.8516789794996802,5.3141079427692297,{"$nulls":4},false,false,"3-aminopyridine-like","x12143",-4.7129816666666704,-4.9906644821167001,-4.79520463943481]
[406,"CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-87c86d55-2","ALP-POS-87c86d55-2",null,null,46.0774142582884,null,null,24.960267873849698,4.6027507581117897,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.8080023333333202,-5.6674013137817401,-6.26676273345947]
[407,"O=C1OC(c2cccs2)=N/C1=C\\c1ccc(N2CCOCC2)s1","MAT-POS-fa06b69f-6","MAT-POS-fa06b69f-6",null,91.694999999999993,0.70617852120801206,null,null,0.69568251366321598,6.1575889127197003,{"$nulls":4},false,false,null,null,-5.8259193333333199,-5.8328952789306596,-6.057861328125]
[408,"CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Nn2nnc3ccccc32)cc1","ALP-POS-a3de0cb1-1","ALP-POS-a3de0cb1-1",null,null,3.7268914024736399,null,null,3.5889882808566602,5.4450279597686304,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.69818466666666,-6.52453517913818,-6.76525926589966]
[409,"COc1ccc(C(Cc2ccsc2)C(=O)Nc2n[nH]c3ccccc23)cc1","ALP-POS-a3de0cb1-3","ALP-POS-a3de0cb1-3",null,null,99,null,null,99.5,{"$nulls":4},45.642880400000003,false,false,"3-aminopyridine-like",null,-5.9504733333333197,-5.7711591720581099,-5.2440328598022496]
[410,"Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1","ALP-POS-a3de0cb1-5","ALP-POS-a3de0cb1-5",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.7863889999999802,-5.6159863471984899,-5.4831304550170898]
[411,"Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1","ALP-POS-a3de0cb1-6","ALP-POS-a3de0cb1-6",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.6707169999999998,-4.9164705276489302,-4.79520463943481]
[412,"CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1","ALP-POS-a3de0cb1-7","ALP-POS-a3de0cb1-7",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-4.8622670000000001,-4.9788398742675799,-4.79520463943481]
[413,"CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1","ALP-POS-a3de0cb1-10","ALP-POS-a3de0cb1-10",null,null,99,null,null,99.5,{"$nulls":4},72.258195079999993,false,false,"3-aminopyridine-like",null,-5.1849339999999797,-5.2802553176879901,-4.79520463943481]
[414,"O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1","ALP-POS-a3de0cb1-12","ALP-POS-a3de0cb1-12",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.6780736666666698,-4.9164705276489302,-4.79520463943481]
[415,"O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1","ALP-POS-a3de0cb1-13","ALP-POS-a3de0cb1-13",null,null,81.824200626007496,null,null,50.920483831165903,4.2931074784628596,null,null,null,197.05237020000001,false,false,"3-aminopyridine-like",null,-5.00905633333333,-5.2063341140747097,-4.79520463943481]
[416,"COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1","ALP-POS-a3de0cb1-14","ALP-POS-a3de0cb1-14",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.793933,-5.4946804046630904,-5.2440328598022496]
[417,"COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1","ALP-POS-a3de0cb1-15","ALP-POS-a3de0cb1-15",null,null,99,null,null,99.5,{"$nulls":4},59.145119399999999,false,false,"3-aminopyridine-like",null,-4.7013896666666701,-4.9164705276489302,-4.79520463943481]
[418,"O=C1CCCCN1c1ccc(N(Cc2ccccc2)C(=O)Cc2n[nH]c3ccccc23)cc1","ALP-POS-a3de0cb1-16","ALP-POS-a3de0cb1-16",{"$nulls":5},39.435211702828802,4.4041158233779996,null,null,null,0,false,false,"3-aminopyridine-like",null,-4.73861033333334,-4.9298553466796902,-4.79520463943481]
[419,"O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1","ALP-POS-8ed8d9ec-13","ALP-POS-8ed8d9ec-13",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-4.7640783333333303,-4.9164705276489302,-4.79520463943481]
[420,"CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1","ALP-POS-6747fa38-1","ALP-POS-6747fa38-1",null,42.445,72.548152416193801,null,null,71.688095887056306,{"$nulls":4},134.17785269999999,false,false,"3-aminopyridine-like","x11541",-6.42325666666666,-6.2137212753295898,-6.4332246780395499]
[421,"COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1","MAT-POS-1e5f28a7-1","MAT-POS-1e5f28a7-1",null,null,17.0913969381816,null,null,23.712295030522402,4.6250264101358702,null,null,null,146.84818659999999,false,false,"3-aminopyridine-like","x11488",-6.6956556666666804,-6.7428283691406197,-6.6946296691894496]
[422,"O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21","MAT-POS-f7918075-2","MAT-POS-f7918075-2",null,76.965000000000003,0.50905852394225204,null,null,0.76413883801388405,6.1168277263650603,null,null,null,170.3706498,false,false,"3-aminopyridine-like",null,-4.9246659999999904,-4.9955587387084996,-5.4096655845642099]
[423,"O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12","MAT-POS-f7918075-5","MAT-POS-f7918075-5",null,null,2.13050080931241,null,null,4.2732635771199003,5.3692403188471198,null,null,null,231.399102,false,false,"3-aminopyridine-like","x11499",-5.6522666666666499,-5.7384290695190403,-5.79052639007568]
[424,"O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12","MAT-POS-f7918075-8","MAT-POS-f7918075-8",null,79.45,7.9669332643744699,null,null,13.260878543168999,4.8774277026423096,null,null,null,255.39750340000001,false,false,"3-aminopyridine-like","x11742",-6.5507566666666701,-6.6963596343994096,-6.5772323608398402]
[425,"CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-6d04362c-1","ALP-POS-6d04362c-1",null,null,1.5650152853188399,null,null,5.0532653385993198,5.2964278970786003,{"$nulls":4},false,false,"3-aminopyridine-like","x12419",-4.6923040000000098,-4.9164705276489302,-4.72131299972534]
[426,"CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-6d04362c-2","ALP-POS-6d04362c-2",null,null,0.39149145875567998,null,null,0.49675854337573599,6.3038546550504897,{"$nulls":4},false,false,"3-aminopyridine-like","x12423",-4.6566929999999997,-4.9164705276489302,-4.79520463943481]
[427,"O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1","ALP-POS-6d04362c-3","ALP-POS-6d04362c-3",null,null,6.2875866756577503,null,null,6.5613622739752797,5.18300598278151,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7914750000000002,-4.9298553466796902,-4.79520463943481]
[428,"O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1","ALP-POS-6d04362c-4","ALP-POS-6d04362c-4",null,null,21.3174444702804,null,null,11.6228762710328,4.9346863853652998,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7317986666666796,-4.9164705276489302,-4.79520463943481]
[429,"O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1","ALP-POS-6d04362c-5","ALP-POS-6d04362c-5",null,null,18.167063158318999,null,null,19.761051641457001,4.7041899468977499,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7462840000000002,-4.9164705276489302,-4.79520463943481]
[430,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1","MAT-POS-f42f3716-1","MAT-POS-f42f3716-1",null,null,2.8319998123368202,null,null,8.4388464044622005,5.0737169176419199,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.2950963333333201,-5.3594617843627903,-5.9673991203308097]
[431,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1","MAT-POS-f42f3716-2","MAT-POS-f42f3716-2",null,null,19.547975344498401,null,null,99.5,{"$nulls":4},260.14050989999998,false,false,"3-aminopyridine-like",null,-5.8294876666666502,-5.7812943458557102,-5.98439645767212]
[432,"COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1","MAT-POS-f42f3716-3","MAT-POS-f42f3716-3",null,null,11.9880261374133,null,null,12.7033086203346,4.89608315082255,null,null,null,257.46419259999999,false,false,"3-aminopyridine-like",null,-5.6721756666666501,-5.7080192565918004,-5.9673991203308097]
[433,"CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1","MAT-POS-f42f3716-4","MAT-POS-f42f3716-4",null,null,26.003008590227498,null,null,31.5625341311681,4.5008281348986099,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.7642463333333298,-4.9164705276489302,-4.79520463943481]
[434,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3(C)CCO3)cc2)c1","MAT-POS-f42f3716-5","MAT-POS-f42f3716-5",null,null,15.2682137300019,null,null,8.9527509942536501,5.0480434945113899,null,null,null,221.42790909999999,false,false,"3-aminopyridine-like",null,-4.6890283333333302,-4.9164705276489302,-4.79520463943481]
[435,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1","MAT-POS-f42f3716-6","MAT-POS-f42f3716-6",null,null,56.180482038973501,null,null,31.9195200835421,4.49594364697783,{"$nulls":4},false,false,"3-aminopyridine-like","x11564",-4.9757866666666599,-5.0345907211303702,-5.4096655845642099]
[436,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnn(C)c2C(F)F)c1","MAT-POS-f42f3716-7","MAT-POS-f42f3716-7",null,null,16.0044171853473,null,null,19.267898843193102,4.7151656424052701,null,null,null,207.67098089999999,false,false,"3-aminopyridine-like",null,-5.8296619999999804,-5.8318152427673304,-5.9673991203308097]
[437,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1","MAT-POS-f42f3716-8","MAT-POS-f42f3716-8",null,null,15.3224521348787,null,null,22.7683429872964,4.6426685749034897,null,null,null,194.265187,false,false,"3-aminopyridine-like",null,-5.2606123333333299,-5.3399124145507804,-5.9673991203308097]
[438,"CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1","MAT-POS-f42f3716-9","MAT-POS-f42f3716-9",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.6820696666666697,-6.49556684494019,-6.4963250160217303]
[439,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1","MAT-POS-044491d2-1","MAT-POS-044491d2-1",null,61.545000000000002,38.8559273180772,null,null,19.7024998044106,4.7054786681335301,null,null,null,190.45018440000001,false,false,"3-aminopyridine-like","x11764",-6.5740273333333201,-6.4232425689697301,-6.4332246780395499]
[440,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1","MAT-POS-044491d2-2","MAT-POS-044491d2-2",null,null,25.705318012217798,null,null,23.031771466939301,4.63767265740141,null,null,null,183.89581810000001,false,false,"3-aminopyridine-like",null,-6.3583403333333299,-6.4354610443115199,-6.3658342361450204]
[441,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1","MAT-POS-044491d2-3","MAT-POS-044491d2-3",null,null,19.7246218664881,null,null,25.316423136599401,4.5965976541748299,{"$nulls":4},false,false,"3-aminopyridine-like","x12321",-5.8136036666666504,-5.8888754844665501,-6.0408639907836896]
[442,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2(C)CCC(F)(F)CC2)c1","MAT-POS-044491d2-6","MAT-POS-044491d2-6",null,null,45.484349600585297,null,null,14.7270755104771,4.8318834864065501,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.0320969999999896,-5.8785500526428196,-6.3164310455322301]
[443,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCC(C)(C)C#N)c1","MAT-POS-044491d2-7","MAT-POS-044491d2-7",null,null,32.878002500697797,null,null,36.531741211832902,4.4373296275233898,{"$nulls":4},false,false,"3-aminopyridine-like","x12300",-6.4537729999999902,-6.4248232841491699,-6.35520362854004]
[444,"Cc1cc(C)[n+](C)c(C#N)n1","AAR-RCN-9f0de475-1","AAR-RCN-9f0de475-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.1472769999999901,-6.1535873413085902,-6.1448187828064]
[445,"COc1cc(OC)[n+](C)c(C#N)n1","AAR-RCN-390aeb1f-1","AAR-RCN-390aeb1f-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.2502250000000004,-6.5102519989013699,-6.3658342361450204]
[446,"O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12","ALP-POS-f13221e1-2","ALP-POS-f13221e1-2",null,null,6.0162641495594,null,null,11.1724691059171,4.9518508375759298,null,null,null,208.0993805,false,false,null,null,-5.0642576666666503,-5.1574754714965803,-5.9177308082580602]
[447,"O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12","ALP-POS-f13221e1-3","ALP-POS-f13221e1-3",null,null,19.323032925038401,null,null,20.7934211073791,4.6820740510329104,null,null,null,216.0821947,false,false,null,null,-4.7714523333333396,-4.9164705276489302,-4.79520463943481]
[448,"Cc1ccncc1NC(=O)CCc1cccc(Cl)c1","ALP-POS-f13221e1-4","ALP-POS-f13221e1-4",null,null,99,null,null,99.5,{"$nulls":4},152.22759070000001,false,false,null,"x11513",-5.2637189999999903,-5.3399124145507804,-5.9673991203308097]
[449,"Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O","MAT-POS-4211dce8-1","MAT-POS-4211dce8-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.11000433333332,-5.2130384445190403,-5.9177308082580602]
[450,"OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21","MAT-POS-e10a589d-1","MAT-POS-e10a589d-1",null,null,99,null,null,0.32670257974017902,6.48584743619337,null,null,null,28.817657000000001,false,false,null,null,-5.9482856666666502,-5.86328125,-6.3164310455322301]
[451,"N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1","MAT-POS-e10a589d-4","MAT-POS-e10a589d-4",null,null,2.8690659057335299,null,null,15.730896662379299,4.8032465218506504,null,null,null,0,false,false,"3-aminopyridine-like",null,-6.6611103333333297,-6.7727341651916504,-6.7183537483215297]
[452,"Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2","MAT-POS-1e0c1c67-1","MAT-POS-1e0c1c67-1",null,null,99,null,null,2.4006024581143701,5.6196797535381302,null,null,null,0,false,false,null,null,-6.3772080000000004,-6.4737901687622097,-6.3658342361450204]
[453,"C[n+]1ccn(CCCc2cccc(Cl)c2)c1C#N","AAR-RCN-dbf5c5ee-1","AAR-RCN-dbf5c5ee-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.5663376666666498,-5.6297760009765598,-5.9673991203308097]
[454,"C[n+]1ccn(CCc2cccc(Cl)c2)c1C#N","AAR-RCN-521d1733-1","AAR-RCN-521d1733-1",{"$nulls":5},99.5,{"$nulls":5},false,false,null,null,-5.6731436666666504,-5.7080192565918004,-5.9673991203308097]
[455,"N#Cc1nccn1CCCc1cccc(Cl)c1","AAR-RCN-845f9611-1","AAR-RCN-845f9611-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.48183466666665,-5.6163911819457999,-5.9673991203308097]
[456,"CC(Cn1ccnc1C#N)c1cccc(Cl)c1","AAR-RCN-78cf61f7-1","AAR-RCN-78cf61f7-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.2661513333333199,-5.3882884979248002,-5.9673991203308097]
[457,"CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C","AAR-RCN-67438d21-1","AAR-RCN-67438d21-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.00840833333333,-6.1965179443359402,-6.5700111389160201]
[458,"N#Cc1nccc(Cl)n1","AAR-RCN-37d0aa00-1","AAR-RCN-37d0aa00-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.5112536666666703,-6.5190691947937003,-6.5069556236267099]
[459,"N#Cc1ncc(Cl)cn1","AAR-RCN-934be69e-1","AAR-RCN-934be69e-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.3560283333333301,-6.5411620140075701,-6.5069556236267099]
[461,"Cc1cc(C)nc(C#N)n1","AAR-RCN-8752a6eb-1","AAR-RCN-8752a6eb-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.2611506666666603,-6.3881454467773402,-6.1613335609436]
[462,"N#Cc1nccn1CCc1cccc(Cl)c1","AAR-RCN-28a8122f-1","AAR-RCN-28a8122f-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-5.3308333333333202,-5.4141063690185502,-5.9673991203308097]
[463,"N#Cc1ncc(Br)cn1","AAR-RCN-98de6bc7-1","AAR-RCN-98de6bc7-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.4082233333333303,-6.5190691947937003,-6.5069556236267099]
[464,"O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12","MAT-POS-bb423b95-1","MAT-POS-bb423b95-1",null,null,3.7089309009516098,null,null,7.94165822521731,5.1000888070349202,null,null,null,278.44139799999999,false,false,"3-aminopyridine-like","x11542",-5.9558699999999902,-5.9146966934204102,-6.3164310455322301]
[465,"O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12","MAT-POS-bb423b95-2","MAT-POS-bb423b95-2",null,null,6.2192530467900697,null,null,7.0187526465022296,5.1537400626386596,null,null,null,264.35094720000001,false,false,"3-aminopyridine-like","x11530",-5.5823506666666498,-5.6297760009765598,-5.9673991203308097]
[466,"CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1","MAT-POS-bb423b95-5","MAT-POS-bb423b95-5",null,null,26.3771424007404,null,null,19.5089876933868,4.70976526523296,null,null,null,262.65597630000002,false,false,"3-aminopyridine-like",null,-5.0423373333333199,-5.0994062423706099,-5.4096655845642099]
[467,"CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12","MAT-POS-bb423b95-7","MAT-POS-bb423b95-7",null,null,48.193545284777997,null,null,34.368248425343403,4.4638426010775598,null,null,null,17.294805889999999,false,false,"3-aminopyridine-like","x11501",-4.9633343333333499,-4.9164705276489302,-5.0084271430969203]
[468,"O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12","MAT-POS-bb423b95-9","MAT-POS-bb423b95-9",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-5.2600999999999898,-5.2986526489257804,-5.9673991203308097]
[469,"Cc1cc2c(cc1C)C(C(=O)N1CCCCC1c1cn[nH]c1)CO2","MAT-POS-6da3605a-1","MAT-POS-6da3605a-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,null,null,-5.9070106666666504,-5.8888754844665501,-6.0408639907836896]
[470,"OC(Cc1cccc(Cl)c1)Cn1cncn1","MAT-POS-6da3605a-2","MAT-POS-6da3605a-2",null,null,99,null,null,65.305360877924301,4.1850511662879004,null,null,null,28.66056322,false,false,null,"x11426",-6.4413803333333304,-6.6085119247436497,-6.3727316856384304]
[471,"COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1","MAT-POS-6344a35d-1","MAT-POS-6344a35d-1",null,null,1.00390314010865,null,null,3.7836858969723099,5.4220849237696402,null,null,null,0,false,false,"3-aminopyridine-like","x11642",-5.5191346666666501,-5.5551948547363299,-5.9177308082580602]
[472,"O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21","VLA-UCB-1dbca3b4-1","VLA-UCB-1dbca3b4-1",null,null,99,null,null,99.5,{"$nulls":4},22.496484840000001,false,false,"Ugi",null,-5.9089723333333204,-5.9227113723754901,-5.8469939231872603]
[473,"O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21","VLA-UCB-1dbca3b4-15","VLA-UCB-1dbca3b4-15",null,null,0.423959622456685,null,null,0.35948329848828797,6.4443212820345597,null,null,null,91.338909950000001,false,false,"3-aminopyridine-like","x11498",-4.79857300000001,-4.9164705276489302,-4.79520463943481]
[474,"O=C(Cc1cc(Cl)cc(OC2CCC(=O)N2)c1)Nc1cncc2ccccc12","MAT-POS-9ff17035-1","MAT-POS-9ff17035-1",null,27.42,null,null,null,85.874020465522406,4.0661382037471796,null,null,null,252.40983449999999,false,false,"3-aminopyridine-like",null,-6.41035766666666,-6.2390027046203604,-6.4332246780395499]
[475,"O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12","MAT-POS-9ff17035-2","MAT-POS-9ff17035-2",null,41.805,null,null,null,1.97563074661534,5.7042942235605603,null,null,null,269.01800220000001,false,false,"3-aminopyridine-like",null,-5.9738216666666499,-5.83677434921265,-5.9911956787109402]
[476,"O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12","MAT-POS-9ff17035-3","MAT-POS-9ff17035-3",null,null,1.47558605118895,null,null,1.33689973416716,5.8739011630676998,null,null,null,193.19213360000001,false,false,"3-aminopyridine-like",null,-4.74486733333333,-4.9164705276489302,-4.79520463943481]
[477,"C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12","NIR-WEI-f9286bb6-1","NIR-WEI-f9286bb6-1",{"$nulls":5},99.5,{"$nulls":5},true,false,"Ugi",null,-5.3382613333333202,-5.4218311309814498,-5.9673991203308097]
[478,"C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cccnc1","NIR-WEI-f9286bb6-2","NIR-WEI-f9286bb6-2",null,null,99,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-5.5730009999999899,-5.51407670974731,-5.9673991203308097]
[479,"C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cccnc1","NIR-WEI-f9286bb6-3","NIR-WEI-f9286bb6-3",null,null,99,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-5.7591383333333201,-5.8280816078186,-5.7564592361450204]
[480,"C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12","NIR-WEI-f9286bb6-4","NIR-WEI-f9286bb6-4",null,null,99,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-5.5049349999999899,-5.4575481414794904,-5.9673991203308097]
[481,"COc1cc(OC)nc(C#N)n1","AAR-RCN-748c104b-1","AAR-RCN-748c104b-1",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.21327099999999,-6.5124549865722701,-6.3658342361450204]
[482,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1","MAT-POS-02ae579f-1","MAT-POS-02ae579f-1",null,null,99,-6.7859280000000002,7.7025000000000001E-3,{"$nulls":6},false,false,"Ugi",null,-4.7676086666666704,-4.9164705276489302,-4.79520463943481]
[483,"O=C(Nc1cccnc1)NC1(C#Cc2c[nH]cn2)CC1","MAT-POS-02ae579f-2","MAT-POS-02ae579f-2",null,null,44.535183673571801,0.69515305000000005,2.2876509999999999,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-6.6463700000000001,-6.7727341651916504,-6.7183537483215297]
[484,"O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12","MIC-UNK-08cd9c58-1","MIC-UNK-08cd9c58-1",null,null,57.927009644469599,null,null,67.112360206398293,4.1731974876538196,null,null,null,303.55969099999999,false,false,"3-aminopyridine-like","x11548",-5.6573549999999901,-5.76236867904663,-6.0640082359314]
[485,"CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1","MAT-POS-0bc33984-1","MAT-POS-0bc33984-1",null,null,99,null,null,43.714290981547499,4.3593765612032698,null,null,null,9.1300486060000008,false,false,"Ugi",null,-6.3616640000000002,-6.4168381690979004,-6.2393546104431197]
[486,"CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O","MAT-POS-0bc33984-2","MAT-POS-0bc33984-2",null,null,99,null,null,99.5,{"$nulls":4},12.54507529,false,false,"Ugi",null,-6.6508283333333296,-6.7238845825195304,-6.5138530731201199]
[487,"O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12","PET-UNK-8df914d1-2","PET-UNK-8df914d1-2",{"$nulls":5},8.0339450028959494,5.0950711455966999,null,null,null,151.0962581,false,false,"3-aminopyridine-like","x11454",-5.0964019999999897,-5.2130384445190403,-5.9177308082580602]
[488,"Cn1cncc1NC(=O)Cc1cccc(Cl)c1","PET-UNK-8df914d1-4","PET-UNK-8df914d1-4",null,null,99,null,null,93.883923881125099,4.0274087673445598,null,null,null,161.95750620000001,false,false,"3-aminopyridine-like","x11473",-5.8720449999999902,-6.1615948677062997,-6.0753893852233896]
[489,"O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1","EDJ-MED-c314995a-1","EDJ-MED-c314995a-1",null,null,0.98090679402675995,null,null,0.26066699469482302,6.5839139551352801,null,null,null,0,false,false,"3-aminopyridine-like",null,-4.6987750000000004,-4.9164705276489302,-4.79520463943481]
[490,"O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2","EDJ-MED-976da9a6-1","EDJ-MED-976da9a6-1",null,null,9.8558538518037793,null,null,11.8845465740254,4.9250173830695996,{"$nulls":4},false,false,"3-aminopyridine-like",null,-5.6819773333333199,-5.7053375244140598,-6.3164310455322301]
[491,"CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1","EDJ-MED-8698005e-1","EDJ-MED-8698005e-1",{"$nulls":5},99.5,{"$nulls":4},40.507038459999997,false,false,null,null,-6.3579563333333304,-6.4891633987426802,-6.3024549484252903]
[492,"CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1","EDJ-MED-06d94977-1","EDJ-MED-06d94977-1",null,null,99,null,null,99.5,{"$nulls":4},145.08322920000001,false,false,"3-aminopyridine-like",null,-6.5928570000000004,-6.4144725799560502,-6.4963250160217303]
[493,"CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21","EDJ-MED-06d94977-2","EDJ-MED-06d94977-2",null,null,99,null,null,99.5,{"$nulls":4},149.19401569999999,false,false,null,"x11432",-5.2725936666666602,-5.3399124145507804,-5.9673991203308097]
[494,"C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1","PET-UNK-c9c1e0d8-2","PET-UNK-c9c1e0d8-2",{"$nulls":5},9.3833526714217808,5.0276419604968003,null,null,null,218.8888101,false,false,"3-aminopyridine-like","x11458",-5.0697729999999899,-5.1574754714965803,-5.9177308082580602]
[495,"O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12","PET-UNK-c9c1e0d8-3","PET-UNK-c9c1e0d8-3",null,null,0.73163449490975896,null,null,1.1415013520873301,5.9425235697596204,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.9616283333333504,-4.9164705276489302,-5.0084271430969203]
[496,"O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12","PET-UNK-c9c1e0d8-4","PET-UNK-c9c1e0d8-4",null,null,0.86570821899571604,null,null,1.2681024465974799,5.8968456595499203,null,null,null,46.43278892,false,false,"3-aminopyridine-like","N0066",-4.9674900000000299,-4.9164705276489302,-4.9345355033874503]
[497,"COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12","MAT-POS-3b92565d-1","MAT-POS-3b92565d-1",null,79.31,1.3468435243156101,null,null,1.2023558864403501,5.9199669660763199,null,null,null,155.5652747,false,false,"3-aminopyridine-like","x11609",-4.73066733333334,-4.9164705276489302,-4.79520463943481]
[498,"O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc(=O)[nH]c2ccccc12","MAT-POS-3b92565d-6","MAT-POS-3b92565d-6",null,null,99,null,null,83.281028215265096,4.07945392152034,null,null,null,205.5116883,false,false,"3-aminopyridine-like",null,-6.2273806666666598,-6.3276238441467303,-6.1192688941955602]
[499,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1","RAL-THA-6b94ceba-1","RAL-THA-6b94ceba-1",null,null,99,null,null,99.5,{"$nulls":4},40.409056020000001,false,false,"3-aminopyridine-like",null,-6.6153843333333304,-6.4232425689697301,-6.4332246780395499]
[500,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1","RAL-THA-6b94ceba-2","RAL-THA-6b94ceba-2",null,null,81.015349182249295,null,null,37.030754805545797,4.4314374355459503,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.4293839999999998,-6.4039745330810502,-6.2393546104431197]
[501,"CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1","RAL-THA-6b94ceba-5","RAL-THA-6b94ceba-5",null,null,55.520975520628902,null,null,41.3300365217479,4.3837342109489601,null,null,null,195.3710064,false,false,"3-aminopyridine-like","x11801",-6.5228206666666599,-6.7465071678161603,-6.5772323608398402]
[502,"CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1","RAL-THA-6b94ceba-7","RAL-THA-6b94ceba-7",null,null,43.892919441248303,null,null,51.489236676764001,4.28828354650111,{"$nulls":4},false,false,"3-aminopyridine-like",null,-6.5881556666666601,-6.6730680465698198,-6.5138530731201199]
[503,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1","RAL-THA-6b94ceba-9","RAL-THA-6b94ceba-9",null,null,99,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.4524193333333297,-6.27016258239746,-6.76525926589966]
[504,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1","RAL-THA-6b94ceba-12","RAL-THA-6b94ceba-12",null,null,32.211404283182802,null,null,16.5862090330616,4.7802528655825904,null,null,null,233.09617750000001,false,false,"3-aminopyridine-like",null,-6.2545749999999902,-6.4932999610900897,-6.2480945587158203]
[505,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1","RAL-THA-6b94ceba-13","RAL-THA-6b94ceba-13",null,63.994999999999997,13.0920597103547,null,null,14.6132551725431,4.8352530321145197,null,null,null,194.80696639999999,false,false,"3-aminopyridine-like",null,-6.6715766666666596,-6.9379186630248997,-6.55002737045288]
[506,"O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2","EDJ-MED-a364e151-1","EDJ-MED-a364e151-1",null,null,1.84189968986135,null,null,99.5,{"$nulls":4},251.49429259999999,false,false,"3-aminopyridine-like","x11431",-5.1335693333333197,-5.2478971481323198,-5.9177308082580602]
[507,"COc1ccc2c(c1F)NC(=O)C2=O","LOR-NOR-f9b26152-1","LOR-NOR-f9b26152-1",null,7.7944893460161397,null,-1.1490525,3.0164464999999998,{"$nulls":5},0,false,false,"Isatins",null,-6.2659439999999904,-6.5124549865722701,-6.3658342361450204]
[508,"Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O","MAT-POS-2492181e-1","MAT-POS-2492181e-1",null,null,99,-6.4685835838317898,-3.21618747711182,{"$nulls":6},false,false,null,null,-5.8615029999999804,-5.7952742576599103,-6.0408639907836896]
[509,"CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O","MAT-POS-2492181e-4","MAT-POS-2492181e-4",null,null,95.946891919353504,22.536740660667402,-1.58253458142281,{"$nulls":6},false,false,null,null,-4.8285400000000003,-4.9788398742675799,-4.79520463943481]
[510,"Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O","MAT-POS-2492181e-5","MAT-POS-2492181e-5",null,null,99,14.515441775322,8.3556971549987793,{"$nulls":6},false,false,null,null,-6.1026316666666496,-5.93631792068481,-6.0408639907836896]
[511,"CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O","MAT-POS-2492181e-6","MAT-POS-2492181e-6",null,null,98.244199761125699,-1.8168264627456701,-1.6144834756851201,{"$nulls":6},false,false,null,null,-6.1309386666666601,-5.9605622291564897,-6.3898959159851101]
[512,"CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1","MAT-POS-b5746674-34","MAT-POS-b5746674-34",null,null,99,6.21938228607178,12.511181831359901,{"$nulls":6},false,false,null,null,-5.4232406666666497,-5.4654345512390101,-4.8686695098876998]
[513,"Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O","MAT-POS-b5746674-36","MAT-POS-b5746674-36",null,null,99,-4.83067083358765,-2.8796591162681602,{"$nulls":6},false,false,null,null,-6.5425953333333302,-6.49556684494019,-6.4963250160217303]
[514,"Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O","MAT-POS-b5746674-37","MAT-POS-b5746674-37",null,null,99,2.8051116764545401,0.16826409101486201,{"$nulls":6},false,false,null,null,-5.2516146666666499,-5.3134508132934597,-4.79520463943481]
[515,"CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12","MAT-POS-b5746674-38","MAT-POS-b5746674-38",null,null,99,-0.4025559425354,0.92225742340087902,{"$nulls":6},false,false,null,"x12350",-5.1370989999999903,-5.2497649192810103,-4.8686695098876998]
[516,"CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12","MAT-POS-b5746674-42","MAT-POS-b5746674-42",null,null,99,-3.0564428865909599,22.308838844299299,{"$nulls":6},false,false,"3-aminopyridine-like",null,-4.6682889999999997,-4.9164705276489302,-4.79520463943481]
[517,"COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O","MAT-POS-b5746674-78","MAT-POS-b5746674-78",null,null,68.551485651370896,20.549520730972301,7.5612353086471602,{"$nulls":6},false,false,null,null,-6.2853453333333302,-6.37021684646606,-6.0707988739013699]
[518,"CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1","MAT-POS-b5746674-97","MAT-POS-b5746674-97",null,null,99,-1.0777422785759001,1.91693288087845,{"$nulls":6},false,false,"3-aminopyridine-like",null,-6.4172779999999996,-6.4759931564331099,-6.3658342361450204]
[519,"Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O","MAT-POS-b5746674-98","MAT-POS-b5746674-98",null,null,99,-2.2534610033035301,1.39084124565125,{"$nulls":6},false,false,null,null,-5.2175909999999899,-5.3102664947509801,-5.9177308082580602]
[520,"CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O","MAT-POS-b5746674-100","MAT-POS-b5746674-100",null,null,99,-2.54100102186203,3.7720979452133201,{"$nulls":6},false,false,null,null,-6.6770576666666699,-6.4559903144836399,-6.4963250160217303]
[521,"CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O","MAT-POS-b5746674-101","MAT-POS-b5746674-101",null,null,99,-2.2129925489425699,0.97337588667869601,{"$nulls":6},false,false,null,null,-4.73534566666667,-4.9298553466796902,-4.79520463943481]
[522,"CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1","MAT-POS-b5746674-102","MAT-POS-b5746674-102",null,null,82.690761107176002,-4.2555910348892203,-3.2545260190963701,{"$nulls":6},false,false,null,null,-5.1361443333333199,-5.1550922393798801,-5.4096655845642099]
[523,"CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O","MAT-POS-b5746674-107","MAT-POS-b5746674-107",null,null,99,-4.2683705091476396,3.4334397315978999,{"$nulls":6},false,false,null,null,-4.7601570000000004,-4.9164705276489302,-4.79520463943481]
[524,"Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1","MAT-POS-b5746674-108","MAT-POS-b5746674-108",null,null,92.334808697045304,-3.0053248107433301,0.92651760578155495,{"$nulls":6},false,false,null,null,-4.9705056666666598,-5.0479755401611301,-5.4096655845642099]
[525,"CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O","MAT-POS-b5746674-109","MAT-POS-b5746674-109",null,null,99,-1.0841320753097501,-1.81469655036926,{"$nulls":6},false,false,null,null,-6.6277626666666603,-6.4719696044921902,-6.4963250160217303]
[526,"COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1","MAT-POS-ea426761-9","MAT-POS-ea426761-9",null,77.584999999999994,5.0711725646947299,null,null,1.17008367822022,5.9317830786899002,{"$nulls":4},false,false,null,null,-5.1044866666666602,-5.2553186416626003,-4.79520463943481]
[527,"COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1","MAT-POS-ea426761-10","MAT-POS-ea426761-10",null,null,0.20017926944794601,8.7731628417968803,32.466452598571799,{"$nulls":6},false,false,null,null,-6.5945653333333301,-6.3715877532959002,-6.4963250160217303]
[528,"O=c1oc(Nc2ccccc2)nc2ccccc12","MAT-POS-ea426761-13","MAT-POS-ea426761-13",null,null,0.362832409926165,68.564430236816406,90.432373046875,1.56933679127308,5.8042838436053001,{"$nulls":4},false,false,null,null,-5.6308873333333196,-5.6432905197143599,-5.9673991203308097]
[529,"O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1","MAT-POS-ea426761-45","MAT-POS-ea426761-45",null,null,78.208543380036303,13.052183151245099,42.187433242797901,{"$nulls":6},false,false,null,null,-5.53412966666665,-5.6264190673828098,-5.9673991203308097]
[530,"CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1","MAT-POS-ea426761-49","MAT-POS-ea426761-49",null,null,99,null,null,23.052046589713601,4.6372905113518703,{"$nulls":4},false,false,null,null,-5.9243716666666604,-5.8498392105102504,-6.3164310455322301]
[531,"CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1","MAT-POS-ea426761-52","MAT-POS-ea426761-52",null,null,99,null,null,21.743293192348901,4.66267467796128,{"$nulls":4},false,false,null,null,-5.3063656666666503,-5.4083733558654803,-4.79520463943481]
[532,"CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1","MAT-POS-ea426761-53","MAT-POS-ea426761-53",{"$nulls":5},14.3421475927193,4.8433858125570897,{"$nulls":4},false,false,null,null,-5.7843326666666499,-5.7360510826110804,-5.9911956787109402]
[533,"O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12","EDJ-MED-50fe53e8-1","EDJ-MED-50fe53e8-1",{"$nulls":5},21.6513749569535,4.6645145188368504,null,null,null,261.9718886,false,false,"3-aminopyridine-like","x11508",-5.1725256666666501,-5.2754077911376998,-5.9177308082580602]
[534,"O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12","EDJ-MED-50fe53e8-2","EDJ-MED-50fe53e8-2",null,null,99,null,null,99.5,{"$nulls":4},202.3693217,false,false,"3-aminopyridine-like",null,-5.3201529999999897,-5.40228176116943,-5.9673991203308097]
[535,"O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12","EDJ-MED-50fe53e8-3","EDJ-MED-50fe53e8-3",null,null,99,null,null,99.5,{"$nulls":4},215.34543619999999,false,false,"3-aminopyridine-like","x11493",-5.1005769999999897,-5.2130384445190403,-5.9177308082580602]
[536,"COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1","EDJ-MED-00c1612e-1","EDJ-MED-00c1612e-1",null,null,0.54999386505691805,null,null,0.89780040524195903,6.0468202029059599,null,null,null,122.7303488,false,false,"3-aminopyridine-like",null,-4.7217219999999998,-4.9164705276489302,-4.79520463943481]
[537,"O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1","ALP-POS-0c2c77e1-1","ALP-POS-0c2c77e1-1",null,null,25.133781258846099,null,null,40.8917363574677,4.3883644479084598,null,null,null,198.73958440000001,false,false,"3-aminopyridine-like","x11507",-4.9921683333333498,-4.9164705276489302,-5.0084271430969203]
[538,"O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12","ALP-POS-3b848b35-2","ALP-POS-3b848b35-2",null,null,0.15725656714167599,null,null,0.20295922168244701,6.6925912112360004,null,null,null,123.3392485,false,false,"3-aminopyridine-like",null,-6.6027326666666699,-6.4344067573547399,-6.4332246780395499]
[539,"CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","LON-WEI-2e27a2e5-1","LON-WEI-2e27a2e5-1",null,null,0.45256791097381599,null,null,2.5331552425992698,5.5963381939685304,null,null,null,0,false,false,"Ugi",null,-4.7633926666666699,-4.9298553466796902,-4.79520463943481]
[540,"CC(C)(C)c1ccc(N(C(=O)c2cccnc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1","LON-WEI-2e27a2e5-2","LON-WEI-2e27a2e5-2",null,null,99,-5.5535230000000002,-6.3372549999999999,{"$nulls":6},false,false,"Ugi",null,-5.1824629999999798,-5.2529630661010698,-5.4096655845642099]
[541,"Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O","MAT-POS-af71705c-1","MAT-POS-af71705c-1",null,0,null,-2.1668265,-0.72719224999999998,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-6.4579063333333302,-6.4266510009765598,-6.1808018684387198]
[542,"CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O","MAT-POS-af71705c-2","MAT-POS-af71705c-2",null,-5.9729374959991004,null,1.3688324000000001,5.448779,{"$nulls":6},false,false,"3-aminopyridine-like",null,-5.0214036666666599,-5.1318945884704599,-4.79520463943481]
[543,"CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1","MAT-POS-06036648-5","MAT-POS-06036648-5",null,null,10.559677352749301,null,null,5.3374638662363898,5.2726650520600797,{"$nulls":4},false,false,"3-aminopyridine-like",null,-4.75258933333334,-4.9788398742675799,-4.79520463943481]
[544,"COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C/C(=O)O)C1","JOH-UNI-591f77bd-1","JOH-UNI-591f77bd-1",null,null,99,-2.0508769999999998,1.7728472749999999,{"$nulls":6},false,false,null,null,-6.6070396666666698,-6.4250907897949201,-6.7008256912231401]
[545,"O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21","EDJ-MED-0e996074-1","EDJ-MED-0e996074-1",null,null,99,-1.2686559500000001,2.1527435000000001,{"$nulls":5},0,false,false,"3-aminopyridine-like","x11159",-5.6659426666666501,-5.6809124946594203,-5.98439645767212]
[546,"C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C","MAT-POS-c0143b99-1","MAT-POS-c0143b99-1",null,null,99,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-4.7128743333333398,-4.9164705276489302,-4.79520463943481]
[547,"CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1","MAT-POS-3d050446-1","MAT-POS-3d050446-1",0,null,null,1.8172189999999999,14.209619999999999,null,null,0.99,0.99,null,null,false,false,null,null,-6.2997419999999797,-6.1062660217285201,-5.8584938049316397]
[548,"COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12","ALP-POS-05819dc4-1","ALP-POS-05819dc4-1",null,null,0.69176348295465095,null,null,99.5,{"$nulls":5},false,false,"quinolones",null,-6.3804976666666597,-6.2549819946289098,-6.4332246780395499]
[549,"Cc1ccncc1OCCNC(=O)C(C)(C)c1cccc(Cl)c1","WIL-UNI-2e73223c-4","WIL-UNI-2e73223c-4",null,null,99,null,null,99.5,{"$nulls":4},29.968549379999999,false,false,null,null,-4.7664763333333502,-4.9164705276489302,-4.79520463943481]
[550,"Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1","ALP-POS-ddb41b15-1","ALP-POS-ddb41b15-1",null,null,22.872412654390899,null,null,15.7999881042112,4.8013432400251599,null,null,null,0,false,false,"3-aminopyridine-like",null,-6.4079546666666598,-6.2785792350768999,-6.4332246780395499]
[551,"CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1","ALP-POS-ddb41b15-3","ALP-POS-ddb41b15-3",null,null,99,null,null,57.712772262165501,4.23872806363548,{"$nulls":4},false,false,"quinolones",null,-4.7735423333333404,-4.9906644821167001,-4.79520463943481]
[552,"COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1","ALP-POS-ddb41b15-4","ALP-POS-ddb41b15-4",null,null,99,null,null,4.0731444481620196,5.3900701880168,null,null,null,94.319492749999995,false,false,"quinolones",null,-4.8270286666666697,-4.9788398742675799,-4.79520463943481]
[553,"Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21","ALP-POS-ddb41b15-8","ALP-POS-ddb41b15-8",null,null,31.359167759453602,null,null,99.5,{"$nulls":4},0,false,false,null,null,-4.6989886666666703,-4.9298553466796902,-4.79520463943481]
[554,"COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1","ALP-POS-ddb41b15-9","ALP-POS-ddb41b15-9",{"$nulls":5},99.5,{"$nulls":4},38.224965240000003,false,false,null,null,-4.9306256666666597,-5.0369720458984402,-4.79520463943481]
[555,"O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1","MIC-UNK-fc94cdb5-1","MIC-UNK-fc94cdb5-1",null,null,99,null,null,99.5,{"$nulls":4},14.825883620000001,false,false,"Ugi",null,-6.7691980000000003,-6.9931621551513699,-6.89334964752197]
[556,"O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O","MIC-UNK-4c7b8ba7-1","MIC-UNK-4c7b8ba7-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"Ugi",null,-6.3626659999999999,-6.50689697265625,-6.4507527351379403]
[557,"O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1","MIC-UNK-42806bd5-2","MIC-UNK-42806bd5-2",null,null,99,{"$nulls":7},0,false,false,"3-aminopyridine-like",null,-6.52746933333332,-6.8013553619384801,-6.55002737045288]
[558,"O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1","MIC-UNK-42806bd5-3","MIC-UNK-42806bd5-3",{"$nulls":5},99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.5574963333333196,-6.6963596343994096,-6.5772323608398402]
[559,"O=C1Nc2cc(N3CCCC3)ccc2C1=O","LOR-NOR-30067bb9-1","LOR-NOR-30067bb9-1",null,0,null,7.4592514999999997,37.262335,{"$nulls":5},0,false,false,"Isatins",null,-5.7992989999999898,-5.8884625434875497,-5.7734565734863299]
[560,"Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1","LOR-NOR-30067bb9-2","LOR-NOR-30067bb9-2",null,83.688176129217595,17.287607689674001,-1.0989013000000001,3.83509E-2,{"$nulls":5},136.01896170000001,false,false,"Isatins",null,-6.2553900000000002,-6.2860202789306596,-6.3533205986022896]
[561,"O=C1C(=O)N(CCCOc2ccc(Cl)cc2)c2ccccc21","LOR-NOR-30067bb9-3","LOR-NOR-30067bb9-3",null,7.2282216261219601,null,-0.21830518500000001,3.4707574999999999,{"$nulls":5},236.37588690000001,false,false,"Isatins",null,-4.7495846666666699,-4.9164705276489302,-4.79520463943481]
[562,"COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21","LOR-NOR-30067bb9-4","LOR-NOR-30067bb9-4",null,48.070300352766502,null,-2.6358874999999999,-0.70654174999999997,{"$nulls":6},false,false,"Isatins",null,-4.9921913333333201,-5.1929492950439498,-4.79520463943481]
[563,"Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1","LOR-NOR-30067bb9-5","LOR-NOR-30067bb9-5",null,77.0005936615092,2.1463020601191301,0.31565749999999998,5.6538095000000004,{"$nulls":5},78.236533699999995,false,false,"Isatins",null,-4.7011103333333297,-4.9772796630859402,-4.79520463943481]
[564,"CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21","LOR-NOR-30067bb9-6","LOR-NOR-30067bb9-6",null,72.182218626168904,12.40770499455,0.56641344999999998,3.6403865,{"$nulls":5},429.5403518,false,false,"Isatins",null,-5.3572996666666501,-5.4635667800903303,-5.9177308082580602]
[565,"COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC","LOR-NOR-30067bb9-7","LOR-NOR-30067bb9-7",null,99.270839469882603,1.23059687370182,-2.8379669999999999,0.55903830499999996,{"$nulls":5},43.851328780000003,false,false,"Isatins",null,-5.8157556666666599,-5.6880769729614302,-6.3164310455322301]
[566,"Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1","LOR-NOR-30067bb9-8","LOR-NOR-30067bb9-8",null,53.683104397854301,42.363305087989701,-4.7363369999999998,-1.4204585000000001,{"$nulls":5},56.993453879999997,false,false,"Ugi",null,-5.6198369999999898,-5.6173887252807599,-6.3164310455322301]
[567,"CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21","LOR-NOR-30067bb9-9","LOR-NOR-30067bb9-9",null,12.9625676671743,null,-6.583081,-0.84077000000000002,{"$nulls":5},48.534498839999998,false,false,"Ugi",null,-6.4049693333333302,-6.2785792350768999,-6.4332246780395499]
[568,"N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1","LOR-NOR-30067bb9-10","LOR-NOR-30067bb9-10",null,72.113644347676001,14.2904857819151,-1.68449,-0.39088455,{"$nulls":5},80.685761549999995,false,false,"Isatins",null,-5.6491123333333197,-5.6617445945739702,-5.98439645767212]
[569,"N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1","LOR-NOR-30067bb9-11","LOR-NOR-30067bb9-11",null,91.182297128756701,1.7013118748322599E-2,-5.4237035000000002,-2.3821816999999998,{"$nulls":5},82.102727509999994,false,false,"Isatins",null,-5.7360279999999904,-5.7427225112915004,-6.3164310455322301]
[570,"CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21","LOR-NOR-30067bb9-12","LOR-NOR-30067bb9-12",null,0,null,-2.4116819999999999,1.2759053499999999,{"$nulls":5},0,false,false,"Ugi",null,-5.8025603333333198,-5.9120607376098597,-5.7734565734863299]
[571,"O=C1Nc2ccc(OCCF)cc2C1=O","LOR-NOR-30067bb9-13","LOR-NOR-30067bb9-13",null,56.167604150056697,45.237384028243198,-6.8589124999999997,-2.9249944999999999,{"$nulls":5},0,false,false,"Isatins",null,-6.2176979999999897,-6.5124549865722701,-6.3658342361450204]
[572,"COC(=O)c1cc(Br)cc2c1NC(=O)C2=O","LOR-NOR-30067bb9-15","LOR-NOR-30067bb9-15",null,61.704517883353098,42.332413548166997,-5.7334610000000001,-5.3750270000000002,{"$nulls":5},111.5107045,false,false,"Isatins",null,-6.6620326666666596,-6.8948559761047399,-6.5772323608398402]
[573,"N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O","LOR-NOR-30067bb9-16","LOR-NOR-30067bb9-16",null,0,null,-3.6492365000000002,-1.219854,{"$nulls":5},0,false,false,"Isatins",null,-7.3467733333333296,-7.3380432128906197,-7.4273962974548304]
[574,"Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21","LOR-NOR-30067bb9-17","LOR-NOR-30067bb9-17",null,0,null,-5.5608820000000003,-2.0886497999999998,{"$nulls":5},37.733480720000003,false,false,"Ugi",null,-5.77885566666665,-5.7758350372314498,-5.98439645767212]
[575,"O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21","LOR-NOR-30067bb9-18","LOR-NOR-30067bb9-18",null,94.0515123163933,3.7944923121098699,-1.8791945000000001,-2.3954569999999999,{"$nulls":5},101.14898580000001,false,false,"Isatins",null,-6.5046759999999999,-6.6883373260498002,-6.5069556236267099]
[576,"O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc4c3=O)c2)N1","JAN-GHE-74b8b0cb-1","JAN-GHE-74b8b0cb-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.3383649999999996,-6.4384517669677699,-6.2752995491027797]
[577,"O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1","MAT-POS-c478e61b-1","MAT-POS-c478e61b-1",null,null,99,null,null,82.118514189330099,4.0855589171340396,null,null,null,34.164265929999999,false,false,"3-aminopyridine-like",null,-6.4534039999999999,-6.4662284851074201,-6.1808018684387198]
[578,"COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1","MAT-POS-c9973a83-1","MAT-POS-c9973a83-1",null,null,43.602804490244601,24.617284999999999,48.298704999999998,36.782282634614702,4.4343613228179901,null,null,null,240.4301686,false,false,"3-aminopyridine-like","x11271",-5.7311506666666503,-5.7955489158630398,-6.0640082359314]
[579,"Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1","JAG-UCB-47403a7c-1","JAG-UCB-47403a7c-1",null,0,null,-63.170465,-2.4054614999999999,{"$nulls":5},43.924376049999999,false,false,"3-aminopyridine-like",null,-6.4974470000000002,-6.4291033744812003,-6.2393546104431197]
[580,"O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12","COM-UCB-8c7d23dc-1","COM-UCB-8c7d23dc-1",null,null,99,-6.5428075000000003,-3.6924199999999998,{"$nulls":5},0,false,false,null,null,-6.3670133333333299,-6.6842536926269496,-6.3386292457580602]
[581,"O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1","COM-UCB-8c7d23dc-6","COM-UCB-8c7d23dc-6",null,null,99,-6.2633755000000004,-5.3573265000000001,{"$nulls":5},0,false,false,null,null,-6.3093506666666697,-6.4404363632202104,-6.2393546104431197]
[582,"Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21","COM-UCB-8c7d23dc-7","COM-UCB-8c7d23dc-7",null,null,99,-3.3265419999999999,-2.9704774999999999,{"$nulls":5},0,false,false,"Ugi",null,-6.1726046666666701,-5.9777994155883798,-6.057861328125]
[583,"Cc1[nH]c2ncnc(NC(=O)c3cc4ccccc4c(=O)o3)c2c1C","COM-UCB-8c7d23dc-12","COM-UCB-8c7d23dc-12",null,null,99,-7.3240935,-4.9802340000000003,{"$nulls":6},false,false,null,null,-6.3860396666666599,-6.4655652046203604,-6.3024549484252903]
[584,"O=C1CCCCC(C(=O)Nc2ccc(-c3nc[nH]n3)cc2F)N1","COM-UCB-8c7d23dc-13","COM-UCB-8c7d23dc-13",null,null,99,-4.0746520000000004,-3.0704750000000001,{"$nulls":5},0,false,false,"Ugi",null,-6.64113666666666,-6.8774461746215803,-6.5772323608398402]
[585,"O=C(Nc1c[nH]nc1-c1ccccn1)c1cccc2nccn12","COM-UCB-8c7d23dc-15","COM-UCB-8c7d23dc-15",null,null,99,2.5896469999999998,9.0147005,{"$nulls":5},0,false,false,null,null,-6.1043333333333303,-5.9841899871826199,-6.3898959159851101]
[586,"Cc1[nH]c2ncnc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)c2c1C","COM-UCB-8c7d23dc-16","COM-UCB-8c7d23dc-16",null,null,99,-8.1549110000000002,-5.2087325,{"$nulls":5},0,false,false,null,null,-6.4144860000000001,-6.4039745330810502,-6.2393546104431197]
[587,"Cc1[nH]c2ncnc(NC(=O)c3cccc4c3oc(=O)n4C)c2c1C","COM-UCB-8c7d23dc-18","COM-UCB-8c7d23dc-18",null,null,null,2.8587980000000002,6.1040345,{"$nulls":5},0,false,false,null,null,-6.1072443333333197,-6.4545130729675302,-6.3658342361450204]
[588,"COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12","ALP-POS-3fc1724e-1","ALP-POS-3fc1724e-1",null,null,16.543531100011499,null,null,6.3886100822590501,5.1945936174698097,null,null,null,125.7627803,false,false,"quinolones",null,-6.2102126666666599,-5.8841056823730504,-5.5930647850036603]
[589,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1","WIL-MOD-03b86a88-2","WIL-MOD-03b86a88-2",null,null,56.903337075322902,null,null,19.090883238613401,4.7191739785323401,null,null,null,209.61173539999999,false,false,"3-aminopyridine-like",null,-5.67542366666666,-5.6423406600952104,-6.3164310455322301]
[590,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1","WIL-MOD-03b86a88-4","WIL-MOD-03b86a88-4",null,null,15.281680336000999,null,null,15.9533573095944,4.7971479077416603,null,null,null,201.04543889999999,false,false,"3-aminopyridine-like",null,-5.4585299999999801,-5.5259351730346697,-5.9177308082580602]
[591,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1","WIL-MOD-03b86a88-5","WIL-MOD-03b86a88-5",null,54.615000000000002,null,null,null,21.797161982533702,4.6616000483935798,null,null,null,219.64115820000001,false,false,"3-aminopyridine-like",null,-6.5017246666666599,-6.7661199569702104,-6.5772323608398402]
[592,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1","WIL-MOD-03b86a88-6","WIL-MOD-03b86a88-6",null,87.94,14.4718080952543,null,null,11.2565912024338,4.9485931055864496,null,null,null,214.68913670000001,false,false,"3-aminopyridine-like","x11743",-6.4967586666666604,-6.8013553619384801,-6.5772323608398402]
[593,"O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21","JAG-UCB-119787ef-1","JAG-UCB-119787ef-1",null,-10.4420452240504,99,-7.3840950000000003,19.451360000000001,null,null,0.99,0.99,99,153.57598049999999,false,false,"3-aminopyridine-like","x10898",-5.9057816666666598,-5.9332771301269496,-6.057861328125]
[594,"O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21","MAT-POS-968e8d9c-1","MAT-POS-968e8d9c-1",null,-19.405210008949599,99,-13.293248,-7.6095660000000001,null,null,1.01,1,99,0,false,false,"3-aminopyridine-like","x10906",-5.9057816666666598,-5.9332771301269496,-6.057861328125]
[595,"CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21","BRU-THA-a358fbdd-2","BRU-THA-a358fbdd-2",null,0,null,-3.0621725,3.0975999999999899E-2,{"$nulls":5},0,false,false,"3-aminopyridine-like","x11233",-5.8556726666666599,-5.8488745689392099,-6.057861328125]
[596,"O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21","BRU-THA-a358fbdd-7","BRU-THA-a358fbdd-7",null,null,99,2.365354,3.561115,{"$nulls":5},49.414964529999999,false,false,"3-aminopyridine-like",null,-5.7047849999999896,-5.7679352760314897,-5.73197364807129]
[597,"Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1","JAG-UCB-c61058a9-1","JAG-UCB-c61058a9-1",{"$nulls":7},1,1,null,null,false,false,"3-aminopyridine-like",null,-6.5862420000000004,-6.3715877532959002,-6.4332246780395499]
[598,"O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21","JAG-UCB-c61058a9-45","JAG-UCB-c61058a9-45",null,null,48.018183673710197,null,null,99.5,{"$nulls":5},false,false,"3-aminopyridine-like",null,-6.1930013333333296,-6.0732865333557102,-6.3898959159851101]
[599,"CN(C)S(=O)(=O)c1cccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c1","TAT-ENA-80bfd3e5-1","TAT-ENA-80bfd3e5-1",null,null,99,null,null,0.97482050461599101,6.0110753443335199,null,null,null,0,false,false,null,null,-6.1529993333333302,-5.9605622291564897,-6.3898959159851101]
[600,"Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1","TAT-ENA-80bfd3e5-4","TAT-ENA-80bfd3e5-4",null,94.7,0.70648889068994802,null,null,0.71912634769214401,6.1431947990680102,{"$nulls":4},false,false,null,"x11590",-5.1509389999999797,-5.2296257019043004,-5.4096655845642099]
[601,"CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1","TAT-ENA-80bfd3e5-7","TAT-ENA-80bfd3e5-7",null,97.515000000000001,1.5225143080076899,null,null,1.1407861035559299,5.9427957778022904,{"$nulls":4},false,true,null,"x11579",-6.2638036666666599,-6.4759931564331099,-6.3658342361450204]
[602,"Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1","TAT-ENA-80bfd3e5-32","TAT-ENA-80bfd3e5-32",null,82.18,4.15300297004997,null,null,2.8179753743707598,5.5500628064082198,{"$nulls":4},false,false,null,null,-4.7642463333333298,-4.9164705276489302,-4.79520463943481]
[603,"CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1","TAT-ENA-80bfd3e5-36","TAT-ENA-80bfd3e5-36",null,61.24,6.9565891931486501,null,null,3.2287988371330698,5.4909590118563303,{"$nulls":4},false,true,null,null,-5.9872396666666603,-5.8882331848144496,-6.3164310455322301]
[604,"Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12","TAT-ENA-80bfd3e5-37","TAT-ENA-80bfd3e5-37",null,42.295000000000002,null,null,null,6.0532033092743296,5.2180147391696998,{"$nulls":4},false,false,null,"x11587",-6.5676926666666704,-6.7137694358825701,-6.5772323608398402]
[605,"CN(CC(=O)Nc1ccccc1Br)C(=O)CCl","TAT-ENA-80bfd3e5-42","TAT-ENA-80bfd3e5-42",null,52.274999999999999,null,null,null,5.9036137810911802,5.2288820621313903,{"$nulls":4},false,true,"Ugi",null,-6.2102196666666698,-6.2177853584289604,-6.1488199234008798]
[606,"CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1","TAT-ENA-80bfd3e5-45","TAT-ENA-80bfd3e5-45",null,57.59,null,null,null,5.8306592633316496,5.2342823374811402,{"$nulls":4},false,true,null,null,-6.1155609999999996,-6.2721757888793901,-6.2393546104431197]
[607,"CN(C)c1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21","LON-WEI-0a73fcb8-1","LON-WEI-0a73fcb8-1",null,0,null,1.4194385,-4.9626175000000003,null,null,1,0.99,null,0,false,false,"3-aminopyridine-like",null,-4.6927440000000002,-4.9164705276489302,-4.79520463943481]
[608,"COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21","LON-WEI-0a73fcb8-2","LON-WEI-0a73fcb8-2",null,0,null,-2.6059165000000002,2.5409039999999998,null,null,1,0.98,null,0,false,false,"3-aminopyridine-like",null,-5.6145779999999901,-5.6787605285644496,-5.9673991203308097]
[609,"O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21","LON-WEI-0a73fcb8-3","LON-WEI-0a73fcb8-3",null,0,null,-28.5025485,7.5793695000000003,null,null,1,0.99,null,0,false,false,"3-aminopyridine-like",null,-5.7389273333333204,-5.8154230117797896,-5.6999917030334499]
[610,"Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1","LON-WEI-0a73fcb8-4","LON-WEI-0a73fcb8-4",null,0,null,6.9075740000000003,0.28172049999999998,null,null,1,1,null,0,false,false,null,null,-6.4643249999999899,-6.1630406379699698,-6.7155909538268999]
[611,"CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1","LON-WEI-0a73fcb8-5","LON-WEI-0a73fcb8-5",null,0,null,0.54177049999999904,9.8818955000000006,null,null,0.99,0.98,null,0,false,false,"3-aminopyridine-like",null,-5.2501926666666598,-5.3399124145507804,-5.9673991203308097]
[612,"CC(C)c1scnc1NC(=O)C1CCOc2ccc(Cl)cc21","LON-WEI-0a73fcb8-6","LON-WEI-0a73fcb8-6",null,0,null,10.033592000000001,6.853396,null,null,1,0.99,null,30.288903019999999,false,false,"3-aminopyridine-like",null,-5.71213666666665,-5.7368927001953098,-5.9673991203308097]
[613,"O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21","LON-WEI-0a73fcb8-7","LON-WEI-0a73fcb8-7",null,58.930355553955003,66.350806628369796,64.546535000000006,84.229060000000004,13.6719871340003,4.8641683589791898,0.94,0.93,99,112.7642963,false,false,"3-aminopyridine-like","x10942",-6.4034919999999902,-6.5064244270324698,-6.5597043037414604]
[614,"O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1","LON-WEI-1908424e-1","LON-WEI-1908424e-1",null,null,null,-7.1221389999999998,4.0908544999999998,{"$nulls":6},false,false,null,null,-6.5577286666666703,-6.5226206779479998,-6.41642093658447]
[615,"COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1","LON-WEI-1908424e-2","LON-WEI-1908424e-2",null,null,null,-17.294067500000001,-3.350746,{"$nulls":6},false,false,null,null,-6.6474133333333301,-6.4559903144836399,-6.4963250160217303]
[616,"Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1","LON-WEI-1908424e-3","LON-WEI-1908424e-3",null,null,null,5.1876220000000002,5.9733985000000001,{"$nulls":6},false,false,null,null,-6.0506699999999896,-6.0873456001281703,-5.9927892684936497]
[617,"C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1","LON-WEI-1908424e-4","LON-WEI-1908424e-4",null,null,null,-0.82075050000000005,3.8236349999999999,{"$nulls":6},false,false,null,null,-6.6645566666666696,-6.4559903144836399,-6.4963250160217303]
[618,"C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1","LON-WEI-1908424e-5","LON-WEI-1908424e-5",null,null,null,3.1559275000000002,-11.867232,{"$nulls":6},false,false,null,null,-6.6122656666666701,-6.3951849937439,-6.4963250160217303]
[619,"COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1","LON-WEI-1908424e-6","LON-WEI-1908424e-6",null,null,null,-28.351026000000001,2.4184830000000002,{"$nulls":6},false,false,null,null,-6.3014949999999903,-6.3306288719177202,-6.35520362854004]
[620,"O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1","LON-WEI-1908424e-7","LON-WEI-1908424e-7",null,null,null,-17.237255000000001,-4.2364734999999998,{"$nulls":6},false,false,null,null,-6.4286409999999998,-6.39498043060303,-6.35520362854004]
[621,"CC(C)CCC(=O)C[C@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","LON-WEI-1908424e-8","LON-WEI-1908424e-8",null,null,null,4.2592315000000003,-0.67555405000000002,{"$nulls":6},false,false,null,null,-5.1291013333333204,-5.1889557838439897,-4.8686695098876998]
[622,"O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","LON-WEI-1908424e-9","LON-WEI-1908424e-9",null,null,null,1.2408430500000001,-22.314299500000001,{"$nulls":6},false,false,null,null,-6.3107189999999997,-6.4001226425170898,-6.2752995491027797]
[623,"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1","LON-WEI-1908424e-10","LON-WEI-1908424e-10",null,null,null,-3.840633,-4.0623310000000004,{"$nulls":6},false,false,null,null,-6.6714266666666697,-6.4559903144836399,-6.4963250160217303]
[624,"CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1","LON-WEI-1908424e-11","LON-WEI-1908424e-11",null,null,null,-1.1346989999999999,0.83768690000000001,{"$nulls":6},false,false,null,null,-6.01066366666665,-5.9603400230407697,-6.0408639907836896]
[625,"CC(=O)/C(C#N)=C(\\O)Nc1ccc(C(F)(F)F)cc1","LON-WEI-1908424e-12","LON-WEI-1908424e-12",null,22.2211172153464,null,-2.8883239999999999,-3.0009605000000001,{"$nulls":6},false,false,null,null,-6.1003029999999896,-6.17718553543091,-6.1448187828064]
[626,"O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O","LON-WEI-1908424e-13","LON-WEI-1908424e-13",null,null,null,1.4307071,-1.7534375,{"$nulls":6},false,false,null,null,-7.1943169999999901,-7.1333603858947798,-7.0939683914184597]
[627,"Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N","LON-WEI-1908424e-14","LON-WEI-1908424e-14",null,null,null,1.8911645500000001,-1.3315919000000001,{"$nulls":6},false,false,null,null,-6.1653973333333196,-6.4246072769165004,-6.1613335609436]
[628,"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21","LON-WEI-1908424e-15","LON-WEI-1908424e-15",null,null,null,-0.48736699999999999,4.3760884999999998,{"$nulls":6},false,false,null,null,-6.59166266666666,-6.7471761703491202,-6.5772323608398402]
[629,"NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1","LON-WEI-1908424e-16","LON-WEI-1908424e-16",null,null,null,-1.7611005,-1.9215755000000001,{"$nulls":6},false,false,null,null,-6.23496399999999,-6.2335896492004403,-5.9147682189941397]
[630,"O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12","LON-WEI-1908424e-17","LON-WEI-1908424e-17",null,null,null,3.8197040000000002,-5.0141114,{"$nulls":6},false,false,null,null,-6.4326216666666696,-6.3480386734008798,-6.35520362854004]
[631,"C[C@@H]1CC[C@@H](c2ccoc2)N2C1CC[C@@]1(CS[C@@]3(CC[C@H]4[C@H](C)CC[C@@H](c5ccoc5)N4[C@@H]3O)C1)[C@@H]2O","LON-WEI-1908424e-18","LON-WEI-1908424e-18",null,null,null,-19.372105999999999,-23.426709899999999,{"$nulls":6},false,false,null,null,-6.6024516666666697,-6.4397540092468297,-6.4963250160217303]
[632,"CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21","NAU-LAT-8502cac5-1","NAU-LAT-8502cac5-1",null,8.8481355624454796,null,27.889963999999999,-2.1181502000000001,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-4.7725460000000002,-4.9788398742675799,-4.79520463943481]
[633,"O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21","NAU-LAT-8502cac5-2","NAU-LAT-8502cac5-2",null,0,null,18.34206,25.475325000000002,{"$nulls":5},83.248123890000002,false,false,"3-aminopyridine-like","x11186",-5.7986783333333198,-6.0128841400146502,-5.86399126052856]
[634,"CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1","NAU-LAT-8502cac5-5","NAU-LAT-8502cac5-5",null,0,null,-0.70971947000000002,-5.0222125000000002,null,null,1,0.98,null,0,false,false,"3-aminopyridine-like",null,-6.0941400000000003,-5.9035010337829599,-6.3164310455322301]
[635,"O=C(Nc1nncn1-c1ccccc1)C1COc2ccc(Cl)cc21","NAU-LAT-8502cac5-6","NAU-LAT-8502cac5-6",null,0,null,10.89166,19.964600000000001,{"$nulls":5},46.758786059999998,false,false,"3-aminopyridine-like","x11231",-4.9167286666666596,-5.0369720458984402,-4.79520463943481]
[636,"Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21","NAU-LAT-8502cac5-7","NAU-LAT-8502cac5-7",null,null,null,-11.243765,-4.7370549999999998,{"$nulls":5},21.57919412,false,false,"3-aminopyridine-like",null,-6.0361873333333298,-5.9271297454834002,-6.3164310455322301]
[637,"O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21","NAU-LAT-8502cac5-8","NAU-LAT-8502cac5-8",null,null,26.8437541947822,37.588340000000002,74.639425000000003,68.861179751878396,4.1620255410948701,null,null,null,48.368685470000003,false,false,"3-aminopyridine-like",null,-6.4047320000000001,-6.5573983192443803,-6.4438552856445304]
[638,"CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21","NAU-LAT-8502cac5-9","NAU-LAT-8502cac5-9",null,0,null,-4.1079720000000002,-1.11070135,{"$nulls":5},0,false,false,null,null,-6.0785423333333304,-6.0018219947814897,-6.3898959159851101]
[639,"O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12","ADA-UCB-6c2cb422-1","ADA-UCB-6c2cb422-1",null,84.910215485942302,1.0567184857043099,93.504170000000002,84.803335000000004,0.72643500424468699,6.1388032369208396,1,0.86,99,201.46190960000001,false,false,"3-aminopyridine-like","x10959",-4.7807253333333302,-4.9647188186645499,-4.79520463943481]
[640,"Cc1ccncc1CC(=O)Nc1cccc2c1CNCC2","ADA-UCB-6c2cb422-3","ADA-UCB-6c2cb422-3",null,null,99,-1.08081085,2.763474,{"$nulls":5},78.684056560000002,false,false,"3-aminopyridine-like","x11354",-6.7209026666666603,-6.4832744598388699,-6.8283596038818404]
[641,"O=C(CCNC(=O)c1c[nH]c2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1","IAN-BAS-5394d4c4-1","IAN-BAS-5394d4c4-1",null,43.914999999999999,null,-3.4833319999999999,8.0781235000000002,null,null,0.82,0.54,null,72.485845479999995,false,false,null,null,-5.2210253333333201,-5.3134508132934597,-4.79520463943481]
[642,"Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1","IAN-BAS-36ca50f1-1","IAN-BAS-36ca50f1-1",null,0,null,-21.517416000000001,-0.59598869300000001,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.33320333333333,-6.6046261787414604,-6.2752995491027797]
[643,"COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O","JAG-UCB-c37fbdcd-1","JAG-UCB-c37fbdcd-1",null,0,null,-1.8172429999999999,4.6891362499999998,{"$nulls":5},23.462070260000001,false,false,null,null,-5.5822759999999896,-5.6297760009765598,-5.9673991203308097]
[644,"COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(=O)[nH]c3ccccc23)C1=O","JAG-UCB-c37fbdcd-2","JAG-UCB-c37fbdcd-2",null,null,99,null,null,99.5,{"$nulls":4},24.557599799999998,false,false,null,null,-5.9803126666666602,-5.9492564201354998,-6.057861328125]
[645,"O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1","ERI-UCB-ce40166b-6","ERI-UCB-ce40166b-6",null,null,19.3643667628901,null,null,38.373794405052401,4.4159652555918303,null,null,null,0,false,false,"3-aminopyridine-like",null,-6.6027326666666699,-6.4344067573547399,-6.4332246780395499]
[646,"O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1","ERI-UCB-ce40166b-17","ERI-UCB-ce40166b-17",null,null,1.18013641260052,null,null,1.10393292635693,5.9570573130180398,null,null,null,95.01437713,false,false,"quinolones","N0029",-6.3325959999999997,-6.36053466796875,-6.5597043037414604]
[647,"C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1","JAN-GHE-c863d918-1","JAN-GHE-c863d918-1",null,0,null,-2.1541964999999998,15.369182500000001,{"$nulls":6},true,false,null,null,-6.4158006666666596,-6.4185776710510298,-6.35520362854004]
[648,"Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1","VLA-UCB-00f2c2b3-1","VLA-UCB-00f2c2b3-1",null,0,null,2.8551305,-2.3296125000000001,null,null,1,1,null,112.8456221,false,false,"3-aminopyridine-like",null,-5.6537123333333197,-5.6141891479492196,-5.9673991203308097]
[649,"Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1","VLA-UCB-00f2c2b3-2","VLA-UCB-00f2c2b3-2",null,null,99,-1.1074453200000001,0.2476566,{"$nulls":5},56.70876629,false,false,"3-aminopyridine-like",null,-6.4640820000000003,-6.3803763389587402,-6.2393546104431197]
[650,"O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12","VLA-UCB-00f2c2b3-7","VLA-UCB-00f2c2b3-7",null,null,23.602910068260702,null,null,99.5,{"$nulls":4},250.13795949999999,false,false,"3-aminopyridine-like","x11424",-5.8913836666666501,-5.8888754844665501,-6.0408639907836896]
[651,"Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1","PET-UNK-bbe8d7ff-2","PET-UNK-bbe8d7ff-2",{"$nulls":5},99.5,{"$nulls":4},21.315944699999999,false,false,"3-aminopyridine-like",null,-5.7869613333333199,-5.7792739868164098,-6.3164310455322301]
[652,"O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2","LON-WEI-ff7b210a-1","LON-WEI-ff7b210a-1",null,20.062139186842799,null,6.205082,-3.7155339999999999,null,null,0.62,0.48,null,0,false,false,null,null,-5.8507696666666504,-5.7905545234680202,-5.9673991203308097]
[653,"CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1","LON-WEI-ff7b210a-2","LON-WEI-ff7b210a-2",null,0,null,10.7549715,10.951480500000001,null,null,0.78,0.45,null,null,false,false,null,null,-5.8865336666666597,-5.9604215621948198,-6.057861328125]
[654,"CCOc1ccccc1/C=C1/C(=O)NC(=O)c2ccccc21","LON-WEI-ff7b210a-3","LON-WEI-ff7b210a-3",null,39.555230028275503,null,-36.408470000000001,4.82409,null,null,0.97,0.68,null,null,false,false,null,null,-4.7352966666666703,-4.9298553466796902,-4.79520463943481]
[655,"CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2Cc2ccccc2)n1","LON-WEI-ff7b210a-4","LON-WEI-ff7b210a-4",null,100,0.82604124884529995,96.305875,94.71566,0.50320592788517404,6.2982542514406603,0.96,0.79,null,0,false,false,null,null,-5.7034206666666503,-5.7364797592163104,-5.6999917030334499]
[656,"CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl","LON-WEI-ff7b210a-5","LON-WEI-ff7b210a-5",null,100,1.03908215531443,96.927790000000002,98.471744999999999,1.6009837659220401,5.7956130718322401,0.99,0.99,99,0,false,false,null,null,-6.7907633333333299,-7.0376057624816903,-6.8102307319641104]
[657,"COc1ccc(C(=O)Nc2cccc(/C=C3/C(=O)NC(=O)c4ccccc43)c2)cc1","LON-WEI-ff7b210a-6","LON-WEI-ff7b210a-6",null,34.1688694888783,null,-3.54643,-22.917935,null,null,0.48,0.54,null,0,false,false,null,null,-6.0270713333333203,-5.8749480247497603,-6.34022760391235]
[658,"Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12","LON-WEI-ff7b210a-7","LON-WEI-ff7b210a-7",null,0,null,-0.83719549999999998,-6.9687144999999999,null,null,0.93,0.89,null,null,false,false,null,null,-5.0400993333333304,-5.2063341140747097,-4.79520463943481]
[659,"NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1","LON-WEI-ff7b210a-8","LON-WEI-ff7b210a-8",null,38.840000000000003,null,-25.190615000000001,-3.3372364999999999,null,null,0.53,0.23,null,0,false,false,null,null,-5.5143909999999803,-5.5136818885803196,-4.8686695098876998]
[660,"O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1","LON-WEI-ff7b210a-9","LON-WEI-ff7b210a-9",null,0,null,-48.049037499999997,-1.4381794999999999,null,null,0.99,0.95,null,0,false,false,null,null,-5.8345356666666497,-5.8318152427673304,-5.9673991203308097]
[661,"CCn1c(CSc2nc(C)c(C)n2CC2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21","LON-WEI-ff7b210a-10","LON-WEI-ff7b210a-10",null,null,99,-23.584987999999999,-3.5939467999999999,null,null,0.85,0.84,null,0,false,false,null,null,-6.0895963333333301,-6.0018219947814897,-6.3898959159851101]
[662,"O=C(CSC1=NCCS1)c1cc(Cl)ccc1Cl","LON-WEI-ff7b210a-11","LON-WEI-ff7b210a-11",null,44.82,null,5.2414414999999996,2.8643489999999998,null,null,0.77,0.64,null,null,false,false,null,null,-5.8242393333333196,-5.8827962875366202,-6.1014900207519496]
[663,"CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-d2866bdf-1","ALP-POS-d2866bdf-1",null,90.286492043604696,5.3688315022924797,84.433274999999995,90.455160000000006,1.7937247741429101,5.7462441935331201,0.92,0.48,99,197.79776630000001,false,false,"3-aminopyridine-like","x10876",-4.9519053333333298,-5.0369720458984402,-4.79520463943481]
[664,"O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1","MIC-UNK-66895286-1","MIC-UNK-66895286-1",null,null,99,null,null,99.5,{"$nulls":4},54.11266818,false,false,"3-aminopyridine-like","x11532",-6.5261040000000001,-6.4291033744812003,-6.3024549484252903]
[665,"Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1","MIC-UNK-66895286-3","MIC-UNK-66895286-3",null,null,99,null,null,54.606391299257098,4.2627565231642297,null,null,null,133.123718,false,false,"3-aminopyridine-like","x11540",-6.55390433333333,-6.4951958656311,-6.5759367942810103]
[666,"Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O","ROD-LAS-d5538ff9-1","ROD-LAS-d5538ff9-1",null,-10.626227527233601,null,3.1847435000000002,-5.8246045000000004,null,null,0.95,0.97,null,10.09722897,false,false,null,null,-5.4739329999999802,-5.5518856048584002,-5.9177308082580602]
[667,"O=C(N/N=C/c1c[nH]cn1)C1CCCCC1","ROD-LAS-d5538ff9-3","ROD-LAS-d5538ff9-3",null,-16.293980838048,null,-3.9456994999999999,2.1607449999999999,null,null,1.01,1,null,52.86777919,false,false,null,null,-6.45597333333333,-6.3803763389587402,-6.2393546104431197]
[668,"O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12","ROD-LAS-d5538ff9-4","ROD-LAS-d5538ff9-4",null,7.53357986099914,null,13.8240395,17.760345000000001,null,null,0.5,0.5,null,0,false,false,null,null,-4.6700013333333397,-4.9164705276489302,-4.79520463943481]
[669,"Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2","ROD-LAS-d5538ff9-5","ROD-LAS-d5538ff9-5",null,-6.6570775033040999,null,2.2030154999999998,-13.38719335,null,null,0.78,0.77,null,null,false,false,null,null,-4.7717763333333396,-4.9788398742675799,-4.72131299972534]
[670,"CN1C(=O)/C(=N\\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21","ROD-LAS-d5538ff9-6","ROD-LAS-d5538ff9-6",null,-12.8267717046604,null,-16.891352999999999,-60.557115000000003,null,null,0.97,0.75,null,0,false,false,null,null,-6.4063970000000001,-6.3860459327697798,-6.1488199234008798]
[671,"Cc1csc(C(=O)N/N=C/c2cccnc2)c1N","ROD-LAS-d5538ff9-7","ROD-LAS-d5538ff9-7",null,-6.31769136649031,null,-0.85959905000000003,-19.770775,null,null,0.99,0.93,null,36.533272400000001,false,false,null,null,-6.58482699999999,-6.7661199569702104,-6.5772323608398402]
[672,"CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2","ROD-LAS-d5538ff9-8","ROD-LAS-d5538ff9-8",null,68.261541931285095,15.969428413132301,8.4409799999999997,-17.116820000000001,null,null,0.91,0.92,null,null,false,false,null,null,-5.0012156666666598,-5.1929492950439498,-4.79520463943481]
[673,"O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1","ROD-LAS-d5538ff9-9","ROD-LAS-d5538ff9-9",null,0.77210429049055296,null,-15.33656,9.0563199999999995,null,null,0.86,0.84,null,0,false,false,"3-aminopyridine-like",null,-6.6247889999999998,-6.6730680465698198,-6.4507527351379403]
[674,"Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1","JAG-UCB-77729364-1","JAG-UCB-77729364-1",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.5015186666666596,-6.7661199569702104,-6.5772323608398402]
[675,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1","LON-WEI-babf2c61-1","LON-WEI-babf2c61-1",null,60.6090700793835,2.1128008788977701,24.173945,57.862985000000002,11.4797690157034,4.9400668502842704,0.71,0.32,99,null,true,false,"Ugi",null,-4.9443083333333302,-5.0345907211303702,-5.4096655845642099]
[676,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1","LON-WEI-babf2c61-2","LON-WEI-babf2c61-2",null,0,99,49.015954999999998,78.2,11.618053988196801,4.93486660972229,0.8,0.28000000000000003,99,null,true,false,"Ugi",null,-4.720364,-4.9164705276489302,-4.79520463943481]
[677,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1","LON-WEI-babf2c61-3","LON-WEI-babf2c61-3",null,89.155035249832906,2.4675152036623902,49.566580000000002,87.057100000000005,7.4777697204785198,5.1262279131675399,0.56999999999999995,0.46,99,null,true,false,"Ugi",null,-5.0765419999999901,-5.2545824050903303,-4.79520463943481]
[678,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1","LON-WEI-babf2c61-4","LON-WEI-babf2c61-4",null,null,26.211261013919199,16.07151,23.517565000000001,{"$nulls":6},true,false,"Ugi",null,-5.25325333333332,-5.3134508132934597,-4.79520463943481]
[679,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1","LON-WEI-babf2c61-5","LON-WEI-babf2c61-5",null,82.076408066554393,4.8425073837772503,50.164585000000002,68.211320000000001,23.921505644461799,4.6212114888766598,0.94,0.28000000000000003,99,null,true,false,"Ugi",null,-5.5611396666666497,-5.5885162353515598,-5.9673991203308097]
[680,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1","LON-WEI-babf2c61-6","LON-WEI-babf2c61-6",null,91.5914469286068,7.7205620444793199,38.772759999999998,62.975540000000002,24.309205973473599,4.6142292265524203,0.91,0.73,99,null,true,false,"Ugi",null,-5.4570886666666496,-5.5070724487304696,-5.9673991203308097]
[681,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1","LON-WEI-babf2c61-7","LON-WEI-babf2c61-7",null,96.533788467718196,3.0123336087477601,53.488999999999997,93.222454999999997,11.1257312439675,4.9536714351979603,1,0.99,99,null,true,false,"Ugi",null,-5.8072846666666598,-5.6880769729614302,-6.3164310455322301]
[682,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1","LON-WEI-babf2c61-8","LON-WEI-babf2c61-8",null,null,17.336184145950501,26.8156,44.943129999999996,{"$nulls":6},true,false,"Ugi",null,-5.8818973333333302,-5.7504463195800799,-6.3164310455322301]
[683,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","LON-WEI-babf2c61-9","LON-WEI-babf2c61-9",null,100,6.1169618539273198,50.659035000000003,72.709159999999997,20.120266436801401,4.6963662725591302,0.99,0.94,99,null,true,false,"Ugi",null,-5.4634849999999799,-5.5227899551391602,-5.9673991203308097]
[684,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","LON-WEI-babf2c61-10","LON-WEI-babf2c61-10",null,100,10.8616875695083,16.734935,31.336694999999999,null,null,0.98,0.97,null,null,true,false,"Ugi",null,-5.2269996666666501,-5.3134508132934597,-4.79520463943481]
[685,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1","LON-WEI-babf2c61-11","LON-WEI-babf2c61-11",null,100,4.7771235959688596,15.784125,40.205970000000001,null,null,0.97,0.56000000000000005,null,null,true,false,"Ugi",null,-5.4599753333333103,-5.4315710067748997,-5.4096655845642099]
[686,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1","LON-WEI-babf2c61-12","LON-WEI-babf2c61-12",{"$nulls":5},99.5,{"$nulls":5},true,false,"Ugi",null,-6.6959213333333301,-6.52453517913818,-6.76525926589966]
[687,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1","LON-WEI-babf2c61-13","LON-WEI-babf2c61-13",null,0,null,17.524294999999999,24.810845,null,null,1,0.91,null,null,true,false,"Ugi",null,-5.04821399999999,-5.2553186416626003,-4.79520463943481]
[688,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1","LON-WEI-babf2c61-14","LON-WEI-babf2c61-14",null,null,10.5514077170512,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-5.8013323333333098,-5.7661514282226598,-5.9673991203308097]
[689,"O=C1[C@H](Nc2nccn3cnnc23)CCN1c1cccc(Cl)c1","JAG-UCB-4709a583-1","JAG-UCB-4709a583-1",null,0,null,3.5458824999999998,5.2930975,null,null,1,0.98,null,0,false,false,null,null,-5.9158589999999904,-5.9368233680725098,-6.057861328125]
[690,"O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12","DAR-DIA-8e329c92-9","DAR-DIA-8e329c92-9",null,7.36,null,-40.944834999999998,4.4241295000000003,null,null,0.87,0.73,null,195.7271825,false,false,"quinolones",null,-5.0765419999999901,-5.2545824050903303,-4.79520463943481]
[691,"Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1C","JAG-UCB-1d922829-1","JAG-UCB-1d922829-1",null,null,43.516012366361103,null,null,99.5,{"$nulls":4},0,false,false,null,null,-4.7596033333333301,-4.9788398742675799,-4.79520463943481]
[692,"Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1","JAG-UCB-1d922829-2","JAG-UCB-1d922829-2",null,null,54.594259678127699,null,null,99.5,{"$nulls":5},false,false,null,null,-4.9567523333333297,-5.0369720458984402,-4.79520463943481]
[693,"Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1Cl","JAG-UCB-1d922829-3","JAG-UCB-1d922829-3",null,null,32.243435250556701,null,null,99.5,{"$nulls":4},0,false,false,null,null,-4.9029456666666604,-4.9788398742675799,-4.79520463943481]
[694,"CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1","JAG-UCB-1d922829-4","JAG-UCB-1d922829-4",null,null,99,null,null,99.5,{"$nulls":4},27.136893369999999,false,false,"Ugi",null,-5.4844876666666504,-5.5452690124511701,-5.9673991203308097]
[695,"CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C#N)c1","JAG-UCB-1d922829-5","JAG-UCB-1d922829-5",null,null,99,null,null,99.5,{"$nulls":4},21.915997149999999,false,false,"Ugi",null,-5.88080933333333,-6.0138926506042498,-5.86399126052856]
[696,"CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1","JAG-UCB-1d922829-6","JAG-UCB-1d922829-6",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"Ugi",null,-5.4879456666666497,-5.6039581298828098,-5.9673991203308097]
[697,"O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1","JAG-UCB-ef2c0e8e-2","JAG-UCB-ef2c0e8e-2",null,0,null,15.01687716,5.827566,null,null,1,1,null,0,false,false,"Ugi",null,-6.4551523333333298,-6.7465071678161603,-6.5772323608398402]
[698,"Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1","JAG-UCB-ef2c0e8e-3","JAG-UCB-ef2c0e8e-3",null,-9.0289118248571896,null,-20.381415000000001,-5.8339999999999996,null,null,0.99,0.94,null,28.597085920000001,false,false,"3-aminopyridine-like",null,-5.6957696666666502,-5.6913251876831099,-6.3164310455322301]
[699,"Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C","JAG-UCB-ef2c0e8e-4","JAG-UCB-ef2c0e8e-4",null,null,99,null,null,99.5,{"$nulls":4},34.197309109999999,false,false,null,null,-6.7347923333333304,-6.8144397735595703,-6.9622306823730504]
[700,"Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1","JAG-UCB-ef2c0e8e-5","JAG-UCB-ef2c0e8e-5",null,6.7649999999999997,null,5.3954259999999996,-6.1550485400000001,null,null,1,0.97,null,0,false,false,null,null,-7.5254893333333301,-7.3380432128906197,-7.5723285675048801]
[701,"CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1","JAG-UCB-ef2c0e8e-6","JAG-UCB-ef2c0e8e-6",null,0,null,-1.04798955,-2.6977120000000001,null,null,1,1,null,0,false,false,null,null,-6.3570896666666599,-6.4580645561218297,-6.2752995491027797]
[702,"Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O","JAG-UCB-ef2c0e8e-7","JAG-UCB-ef2c0e8e-7",null,3.3313897342421401,null,7.83622,14.787430000000001,null,null,1,1,null,0,false,false,null,null,-6.3335366666666602,-6.2660441398620597,-6.6377253532409703]
[703,"Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1","JAG-UCB-ef2c0e8e-8","JAG-UCB-ef2c0e8e-8",null,0,null,-20.415604999999999,0.1381135,null,null,1.01,1.01,null,0,false,false,null,null,-6.6658183333333296,-6.8144397735595703,-6.7183537483215297]
[704,"Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1","JAG-UCB-ef2c0e8e-9","JAG-UCB-ef2c0e8e-9",null,0,null,-14.8871305,-9.3811940000000007,null,null,0.98,0.98,null,0,false,false,null,null,-6.3303896666666599,-6.4563803672790501,-6.3658342361450204]
[705,"O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1","JAG-UCB-ef2c0e8e-10","JAG-UCB-ef2c0e8e-10",null,-11.9822335563506,null,-24.049975,-3.6779549999999999,null,null,1,1,null,0,false,false,null,null,-6.5055029999999903,-6.8013553619384801,-6.55002737045288]
[706,"O=C(Cc1c[nH]c2ncccc12)N(Cc1c(F)cccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1","BEN-BAS-bb561ced-1","BEN-BAS-bb561ced-1",null,12.376165489821799,null,6.2899554999999996,-1.0835408500000001,null,null,0.95,0.88,null,46.94766036,false,false,"3-aminopyridine-like",null,-6.6115903333333197,-6.4868836402893102,-6.4963250160217303]
[707,"O=C(NCc1coc2ccccc12)C1CCc2nnc(-c3ccc(O)cc3)n2C1","ERI-BAS-37e2bb46-1","ERI-BAS-37e2bb46-1",null,55.325000000000003,99,-9.9372094999999998,2.5010509999999999,null,null,0.89,0.94,null,83.571851050000006,false,false,null,null,-5.7577593333333104,-5.70643854141235,-5.9911956787109402]
[708,"Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1","ERI-BAS-bd3ef700-1","ERI-BAS-bd3ef700-1",null,0,99,2.1198986500000001,2.9529215,null,null,0.98,0.98,null,0,false,false,null,null,-6.3788273333333301,-6.2785792350768999,-6.4332246780395499]
[709,"O=C(NCCNc1ccncc1)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1","ERI-BAS-962ecb40-1","ERI-BAS-962ecb40-1",null,-3.3213055643371199,null,-20.4049005,-32.819764999999997,null,null,0.95,0.94,null,24.59494656,false,false,null,null,-5.2204473333333201,-5.3134508132934597,-4.79520463943481]
[710,"O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1","ALP-POS-c59291d4-1","ALP-POS-c59291d4-1",null,36.1048348320206,null,30.414764999999999,39.13758,5.3202618631777403,5.2740669912135498,0.64,0.5,99,null,false,false,"3-aminopyridine-like",null,-4.6955580000000001,-4.9298553466796902,-4.79520463943481]
[711,"CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-c59291d4-2","ALP-POS-c59291d4-2",null,78.129144021740004,12.5622562146219,79.65146,89.290239999999997,1.6276370907825499,5.7884424219530297,0.95,0.9,99,195.71605729999999,false,false,"3-aminopyridine-like","x10871",-5.5986419999999804,-5.5264935493469203,-5.4096655845642099]
[712,"O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1","ALP-POS-c59291d4-3","ALP-POS-c59291d4-3",null,62.235560331948598,28.353253437761801,68.974585000000005,70.195875000000001,3.9949580754707199,5.3984877739688297,0.9,0.59,99,311.54914830000001,false,false,"3-aminopyridine-like","x10870",-4.8141953333333296,-4.9906644821167001,-4.79520463943481]
[713,"CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1","ALP-POS-c59291d4-4","ALP-POS-c59291d4-4",null,70.492196946949306,18.676876776883201,57.123395000000002,82.620135000000005,4.3289272263838301,5.3636197150520797,0.99,0.77,99,186.74721640000001,false,false,"3-aminopyridine-like","x10820",-5.5235406666666496,-5.5285749435424796,-5.9177308082580602]
[714,"O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12","ALP-POS-c59291d4-5","ALP-POS-c59291d4-5",null,100,5.5725764816392402E-2,99.835615000000004,100.014065,0.05,null,0.99,0.93,99,130.52909840000001,false,false,"activated-ester","x10812",-5.40575299999999,-5.4604139328002903,-5.9673991203308097]
[715,"CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1","ALP-POS-c59291d4-6","ALP-POS-c59291d4-6",null,23.946492690503099,null,73.991259999999997,86.640979999999999,3.1442147994632501,5.5024877924560798,1.01,0.99,99,0,false,false,"Ugi",null,-5.2212419999999797,-5.2779769897460902,-5.9177308082580602]
[716,"COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1","ALP-POS-c0c213c9-1","ALP-POS-c0c213c9-1",null,94.805000000000007,32.189793135654803,null,null,38.773910212907197,4.4114603997083499,null,null,null,101.7533296,false,false,"3-aminopyridine-like","x11757",-5.2831643333333203,-5.3134508132934597,-4.79520463943481]
[717,"O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1)N1CCNCC1","ALP-POS-c0c213c9-3","ALP-POS-c0c213c9-3",null,null,99,null,null,99.5,{"$nulls":4},115.1487059,false,false,"3-aminopyridine-like",null,-4.7136276666666701,-4.9164705276489302,-4.79520463943481]
[718,"NCc1cn(CC(=O)N(Cc2cscn2)c2ccc(-c3ccccc3)nc2)nn1","ALP-POS-c0c213c9-4","ALP-POS-c0c213c9-4",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.5953589999999904,-6.4468398094177202,-6.4332246780395499]
[719,"NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1","ALP-POS-c0c213c9-5","ALP-POS-c0c213c9-5",{"$nulls":5},99.5,{"$nulls":4},32.048717869999997,false,false,"3-aminopyridine-like",null,-4.9247633333333303,-5.0396490097045898,-4.79520463943481]
[720,"NCc1cn(CC(=O)N(CC(=O)N2CCNCC2)c2ccc(-c3ccccc3)cc2)nn1","ALP-POS-c0c213c9-7","ALP-POS-c0c213c9-7",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.1820619999999904,-6.1256890296936,-5.7974700927734402]
[721,"Cn1cnc(CN(C(=O)c2cnnn2-c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1","ALP-POS-c0c213c9-9","ALP-POS-c0c213c9-9",null,null,99,-1.6279916000000001,1.8938721000000001,{"$nulls":5},69.943667520000005,false,false,null,null,-4.7413676666666698,-4.9772796630859402,-4.79520463943481]
[722,"O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1","ALP-POS-c0c213c9-10","ALP-POS-c0c213c9-10",null,0,null,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.7938423333333198,-5.5972800254821804,-4.8856668472290004]
[723,"NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1","ALP-POS-c0c213c9-11","ALP-POS-c0c213c9-11",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-6.1056496666666602,-6.0873456001281703,-5.9927892684936497]
[724,"NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1","ALP-POS-c0c213c9-12","ALP-POS-c0c213c9-12",null,null,null,-4.1615655,-1.2934215549999999,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-6.4579026666666604,-6.16664695739746,-5.8754911422729501]
[725,"O=C(Cn1nnc2ccccc21)N(CC1CCOC1)c1ccc(C2CCNCC2)cc1","ALP-POS-c0c213c9-13","ALP-POS-c0c213c9-13",{"$nulls":5},99.5,{"$nulls":4},147.31877800000001,false,false,"3-aminopyridine-like",null,-5.1386556666666499,-5.2845783233642596,-4.79520463943481]
[726,"Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1","ALP-POS-c0c213c9-14","ALP-POS-c0c213c9-14",null,null,99,6.6152354999999998,16.09721,{"$nulls":5},121.29325919999999,false,false,"3-aminopyridine-like","x11164",-4.7542760000000097,-4.9164705276489302,-4.79520463943481]
[727,"O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1","ALP-POS-c0c213c9-15","ALP-POS-c0c213c9-15",null,null,99,null,null,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-4.6786823333333398,-4.9164705276489302,-4.79520463943481]
[728,"O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1","ALP-POS-c0c213c9-18","ALP-POS-c0c213c9-18",null,null,99,null,null,99.5,{"$nulls":4},130.470179,false,false,"3-aminopyridine-like",null,-4.9147476666666599,-5.1115064620971697,-4.79520463943481]
[729,"COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1","MAT-POS-c79fcd02-1","MAT-POS-c79fcd02-1",null,0,null,-3.3922110000000001,0.11629200000000001,{"$nulls":5},0,false,false,null,null,-6.3993079999999898,-6.1825990676879901,-6.4162273406982404]
[730,"O=C(NCCc1ccc2c(c1)CCO2)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1","IAN-BAS-9ef79f6c-1","IAN-BAS-9ef79f6c-1",null,-30.5127680006382,null,-28.991495,-12.01559,null,null,0.95,0.97,null,80.530626870000006,false,false,null,null,-6.2116433333333303,-6.2571868896484402,-5.9147682189941397]
[731,"Cc1ncc2c(n1)CCC(NC(=O)NCc1cccc(N3C(=O)NC4(CCCC4)C3=O)c1)C2","ERI-BAS-50567787-1","ERI-BAS-50567787-1",null,0,null,-7.8128275,-6.6459495000000004,null,null,0.99,0.97,null,0,false,false,null,null,-6.1413649999999897,-6.3658642768859899,-6.3279986381530797]
[732,"Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O","ALP-POS-91609ae9-1","ALP-POS-91609ae9-1",null,0,null,-0.26698129999999998,2.3910315,{"$nulls":5},31.128913260000001,false,false,null,null,-5.3700216666666503,-5.5054678916931197,-5.7735290527343803]
[733,"Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O","ALP-POS-91609ae9-2","ALP-POS-91609ae9-2",null,0,null,5.3750274999999998,35.63832,{"$nulls":5},21.036138860000001,false,false,null,null,-6.4751813333333299,-6.6326017379760698,-6.3727316856384304]
[734,"O=C1N(Cc2cccc(Cl)c2)CCN1c1nccc2[nH]ncc12","ALP-POS-91609ae9-3","ALP-POS-91609ae9-3",null,88.817555431304299,2.90761712754533,72.08417,84.146739999999994,4.5576741909119303,5.3412567239442597,0.92,0.93,99,218.3660884,false,false,null,null,-6.0210600000000003,-5.9887671470642099,-6.1960258483886701]
[735,"O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1","IAN-BAS-647c7407-1","IAN-BAS-647c7407-1",null,0,null,2.6939753500000001,-3.7635860000000001,null,null,0.99,0.9,null,0,false,false,null,null,-6.2528779999999902,-6.3276238441467303,-6.1192688941955602]
[736,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12","EDJ-MED-6af13d92-1","EDJ-MED-6af13d92-1",null,89.651907569582207,2.6015034602489302,91.816509999999994,96.436314999999993,10.6210178459059,4.9738338614392603,null,null,null,75.194013979999994,false,false,"quinolones","x11313",-6.0141579999999797,-5.8194065093994096,-5.2440328598022496]
[737,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12","EDJ-MED-6af13d92-2","EDJ-MED-6af13d92-2",null,null,1.8276503103489701,8.7385184999999996,12.47232,{"$nulls":6},false,false,"quinolones","x11276",-6.4097193333333298,-6.2390027046203604,-6.4332246780395499]
[738,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12","EDJ-MED-6af13d92-3","EDJ-MED-6af13d92-3",null,null,2.07678774327655,84.427414999999996,90.901390000000006,2.0289177848237898,5.6927355509561899,null,null,null,78.186984580000001,false,false,"quinolones","x11294",-6.3744536666666498,-6.1626410484314,-6.3835563659668004]
[739,"O=C(Cc1ccc2[nH]c(=O)[nH]c2c1)NC1(CNC(=O)c2cnc[nH]2)CC1","BEN-BAS-baaab58b-1","BEN-BAS-baaab58b-1",null,76.597809806521099,27.2976236413935,6.8533970000000002,3.0230795000000001,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.6645219999999998,-6.9888887405395499,-6.5772323608398402]
[740,"N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1","MAT-POS-ee51dedd-1","MAT-POS-ee51dedd-1",64.303633931738602,null,12.2462267635219,53.370359999999998,85.20008,19.691611792192699,4.7057187346589,1.01,0.99,null,null,false,true,"piperazine-chloroacetamide",null,-5.9105803333333196,-6.20117235183716,-6.0753893852233896]
[741,"O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1","MAT-POS-ee51dedd-2","MAT-POS-ee51dedd-2",96.356238731527199,null,0.48441456376812098,78.551360000000003,73.746189999999999,1.6308433161215801,5.78758776195943,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.4392913333333297,-6.5747170448303196,-6.4438552856445304]
[742,"O=C(CCl)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21","MAT-POS-ee51dedd-3","MAT-POS-ee51dedd-3",47.930712984569297,null,null,25.303000000000001,52.54101,19.2632619727773,4.7152701690897398,0.81,0.39,51.757263356691297,null,false,true,null,null,-4.7583723333333401,-4.9164705276489302,-4.79520463943481]
[743,"O=C1Nc2c(Br)cccc2C1=O","LOR-NEU-c8f11034-1","LOR-NEU-c8f11034-1",null,67.393526960670599,43.113681077303902,-4.8865055000000002,-4.4514319999999996,null,null,0.99,0.81,null,0,false,false,"Isatins",null,-6.59733866666667,-6.7428283691406197,-6.4507527351379403]
[744,"O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21","LOR-NEU-c8f11034-2","LOR-NEU-c8f11034-2",null,100,0.48474466291638602,1.5019199999999999,-1.150091,null,null,0.99,0.97,null,0,false,false,"Isatins",null,-5.5276383333333197,-5.6163911819457999,-5.9673991203308097]
[745,"O=C1Nc2ccc(Br)cc2C1=O","LOR-NEU-c8f11034-3","LOR-NEU-c8f11034-3",null,66.1315201085025,30.282696003959199,-2.1159729999999999,-1.049148,null,null,1,0.99,null,275.46282251066901,false,false,"Isatins",null,-6.6112073333333399,-6.7240071296691903,-6.6552534103393599]
[746,"O=C1Nc2cc(Br)ccc2C1=O","LOR-NEU-c8f11034-4","LOR-NEU-c8f11034-4",null,23.767439463626001,null,-5.8553810000000004,-4.6235315000000003,null,null,1,1.01,null,0,false,false,"Isatins",null,-6.6494443333333297,-6.7029738426208496,-6.7183537483215297]
[747,"O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21","LOR-NEU-c8f11034-5","LOR-NEU-c8f11034-5",null,100,0.74743938584667702,-3.2663115,0.43852394,198,null,1.01,0.9,null,72.553309508617801,false,false,"Isatins",null,-5.52924833333332,-5.6163911819457999,-5.9673991203308097]
[748,"NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2","LOR-NEU-c8f11034-6","LOR-NEU-c8f11034-6",null,37.068817848437298,null,-2.5979809999999999,-3.2086709999999998,null,null,1.01,1,null,0,false,false,"Isatins",null,-7.5667970000000002,-7.3380432128906197,-7.5723285675048801]
[749,"Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O","LOR-NEU-c8f11034-7","LOR-NEU-c8f11034-7",null,95.594463798137596,16.712952118013799,-3.9370715000000001,-4.2164485000000003,null,null,1,1,null,195.550933945298,false,false,"Isatins",null,-5.5062873333333204,-5.6313123703002903,-5.79052639007568]
[750,"CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2","LOR-NEU-c8f11034-8","LOR-NEU-c8f11034-8",null,0,null,-5.9056075000000003,-10.713224500000001,null,null,0.94,0.89,null,0,false,false,"Isatins",null,-6.6059606666666602,-6.8076858520507804,-6.5772323608398402]
[751,"O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21","LOR-NEU-c8f11034-9","LOR-NEU-c8f11034-9",null,0,null,0.85222195000000001,-0.16382595,null,null,0.99,0.59,null,0,false,false,"Isatins",null,-5.4579099999999796,-5.6039581298828098,-5.9673991203308097]
[752,"CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1","BEN-BAS-0534ec5c-1","BEN-BAS-0534ec5c-1",null,12.831431518571,null,12.95035,3.7343220000000001,null,null,0.7,0.51,null,49.143867210000003,false,false,"Ugi",null,-5.5803813333333103,-5.5544548034668004,-5.9177308082580602]
[753,"O=C(O)C12CC(CNCc3ccc4c(c3)OCC4)(C1)OC2c1ccccc1","BEN-BAS-f6e16b09-1","BEN-BAS-f6e16b09-1",null,null,99,-3.1195384000000002,-4.2690390000000003,{"$nulls":5},0,false,false,null,null,-6.3633886666666601,-6.2647566795349103,-6.0558896064758301]
[754,"Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1","ANN-UNI-98d2bf15-2","ANN-UNI-98d2bf15-2",null,0.53500000000000003,null,2.6551054999999999,-5.8307789999999997,null,null,1.01,1.01,null,163.92811620000001,false,false,"3-aminopyridine-like",null,-6.6263159999999903,-6.8056287765502903,-6.89334964752197]
[755,"Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1","ANN-UNI-98d2bf15-5","ANN-UNI-98d2bf15-5",null,12.574999999999999,null,-3.1648979499999998,-22.530474000000002,null,null,0.98,0.98,null,244.87874400000001,false,false,"3-aminopyridine-like",null,-5.4693266666666496,-5.5160093307495099,-5.9673991203308097]
[756,"Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1","EDJ-MED-c9f55a56-1","EDJ-MED-c9f55a56-1",null,4.8709010335610801,null,-4.2837930000000002,0.40377305000000002,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.3128776666666599,-6.37021684646606,-6.0707988739013699]
[757,"Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1","ALP-POS-90c18d1d-1","ALP-POS-90c18d1d-1",null,null,67.472545718095006,6.4951575000000004,34.48807,{"$nulls":5},92.606495100000004,false,false,null,null,-6.3940163333333304,-6.4310107231140101,-6.35520362854004]
[758,"O=S(=O)(CCc1ccccc1)Nc1cccnc1","NAU-LAT-445f63e5-1","NAU-LAT-445f63e5-1",null,17.215,null,-0.80281069999999999,-32.510660000000001,null,null,0.98,0.99,null,0,false,false,null,null,-5.7902659999999804,-5.9983720779418901,-6.0019245147705096]
[759,"O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1","NAU-LAT-445f63e5-2","NAU-LAT-445f63e5-2",null,-5.1323680241258902,null,6.6654144999999998,-13.82874,null,null,1,1,null,0,false,false,null,null,-6.6898146666666696,-6.7609157562255904,-6.7183537483215297]
[760,"O=S(=O)(Cc1noc(C2CC2)n1)Nc1cccnc1","NAU-LAT-445f63e5-3","NAU-LAT-445f63e5-3",null,9.4310766766077805,null,-2.4751085000000002,-1.330481665,{"$nulls":5},0,false,false,null,null,-6.6325723333333304,-6.9200930595397896,-6.5772323608398402]
[761,"O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1","NAU-LAT-445f63e5-5","NAU-LAT-445f63e5-5",null,0,null,1.4830319999999999,1.3766286999999999,null,null,0.99,0.98,null,0,false,false,null,null,-5.7673439999999898,-5.9983720779418901,-6.0019245147705096]
[762,"O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1","NAU-LAT-445f63e5-6","NAU-LAT-445f63e5-6",null,14.603845256809,null,6.3976715000000004,-1.3246275999999999,null,null,0.98,0.99,null,83.577184779999996,false,false,"3-aminopyridine-like","x10800",-5.9134276666666601,-5.8762168884277299,-5.98439645767212]
[763,"O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1","NAU-LAT-445f63e5-7","NAU-LAT-445f63e5-7",null,11.6472339192999,null,-34.755038999999996,3.0626145,null,null,1,1,null,0,false,false,null,null,-5.7412856666666601,-5.8115267753601101,-5.8219265937805202]
[764,"COCC(NC(=O)CC1C(=O)Nc2ccc(F)cc21)c1cccc(Br)c1","BAR-COM-0f94fc3d-3","BAR-COM-0f94fc3d-3",null,-20.936736835064298,null,6.3694839999999999,21.593309999999999,null,null,1,0.97,null,0,false,false,null,"x10862",-5.9882683333333304,-5.8706011772155797,-6.3164310455322301]
[765,"Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1","BAR-COM-0f94fc3d-4","BAR-COM-0f94fc3d-4",null,0,null,-14.0917925,-2.5160629999999999,null,null,1,1,null,0,false,false,null,null,-6.2022259999999996,-6.0876040458679199,-6.3898959159851101]
[766,"CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1","BAR-COM-0f94fc3d-5","BAR-COM-0f94fc3d-5",null,-29.5686692304415,null,-4.9509129999999999,-19.371504999999999,null,null,0.98,1,null,0,false,false,null,null,-6.6404596666666604,-6.4108095169067401,-6.4332246780395499]
[767,"Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1","BAR-COM-0f94fc3d-7","BAR-COM-0f94fc3d-7",null,-26.056874147689399,null,-13.246276999999999,-6.8627010000000004,null,null,0.99,1,null,0,false,false,null,null,-6.6320419999999896,-6.8753890991210902,-6.89334964752197]
[768,"Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1","BAR-COM-0f94fc3d-13","BAR-COM-0f94fc3d-13",null,-0.63061507001301498,null,1.1226455,-10.982200000000001,null,null,1,0.92,null,32.474277579999999,false,false,"3-aminopyridine-like",null,-4.8003619999999998,-4.9781036376953098,-4.79520463943481]
[769,"Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21","BAR-COM-0f94fc3d-18","BAR-COM-0f94fc3d-18",null,41.685000000000002,null,31.472564999999999,7.8169085000000003,null,null,1,1,null,0,false,false,"3-aminopyridine-like","x10733",-4.9526439999999896,-5.0089435577392596,-5.4096655845642099]
[770,"Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1","BAR-COM-0f94fc3d-20","BAR-COM-0f94fc3d-20",null,0,null,-8.6066699999999994,-0.41734199999999999,null,null,0.59,0.1,null,null,false,false,"3-aminopyridine-like",null,-4.6994386666666701,-4.9164705276489302,-4.79520463943481]
[771,"COc1ccncc1NC(=O)C(O)c1cccc(Br)c1","BAR-COM-0f94fc3d-23","BAR-COM-0f94fc3d-23",null,12.120286284919599,null,-3.6262854999999998,-3.6967449999999999,null,null,1,0.99,null,205.39430110000001,false,false,"3-aminopyridine-like","x10834",-6.4703906666666597,-6.7330503463745099,-6.6819515228271502]
[772,"Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1","BAR-COM-0f94fc3d-25","BAR-COM-0f94fc3d-25",null,27.024999999999999,null,9.6830610000000004,22.602535,null,null,0.99,0.97,null,287.75877480000003,false,false,"3-aminopyridine-like","x10787",-5.74027966666665,-5.7314333915710396,-5.9673991203308097]
[773,"Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2","BAR-COM-0f94fc3d-28","BAR-COM-0f94fc3d-28",null,10.935,null,9.8295724999999994,22.162669999999999,null,null,1,1,null,347.00754469999998,false,false,"3-aminopyridine-like",null,-5.9509323333333297,-5.8838081359863299,-6.3898959159851101]
[774,"Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1","BAR-COM-0f94fc3d-33","BAR-COM-0f94fc3d-33",null,0,null,2.7014501499999999,-9.7429900000000007,null,null,1,1,null,0,false,false,null,null,-6.3281729999999801,-6.1804237365722701,-6.3665590286254901]
[775,"CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1","BAR-COM-0f94fc3d-38","BAR-COM-0f94fc3d-38",null,7.8864582415313604,null,11.574052,14.95138,null,null,0.99,1,null,172.62872730000001,false,false,"3-aminopyridine-like","x10888",-6.5128933333333299,-6.4426302909851101,-6.1808018684387198]
[776,"O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1","BAR-COM-0f94fc3d-40","BAR-COM-0f94fc3d-40",null,0,null,-45.139780000000002,-10.369001000000001,null,null,0.88,0.94,null,280.12142219999998,false,false,"3-aminopyridine-like",null,-4.7537000000000003,-4.9164705276489302,-4.79520463943481]
[777,"Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21","BAR-COM-0f94fc3d-41","BAR-COM-0f94fc3d-41",null,77.42,19.968183004041599,30.592015,27.01315,null,null,0.99,0.98,null,295.91692239999998,false,false,"3-aminopyridine-like","x10679",-4.8343693333333402,-4.9781036376953098,-4.79520463943481]
[778,"COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2","BAR-COM-0f94fc3d-43","BAR-COM-0f94fc3d-43",null,0,null,-15.205565,7.3034860000000004,null,null,0.99,0.95,null,47.639575800000003,false,false,"3-aminopyridine-like",null,-5.4252223333333198,-5.4654345512390101,-4.8686695098876998]
[779,"COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1","BAR-COM-0f94fc3d-45","BAR-COM-0f94fc3d-45",null,40.629356287578297,null,19.958665,30.776454999999999,null,null,0.99,1,null,204.0430331,false,false,"3-aminopyridine-like",null,-5.7995603333333197,-5.9199180603027299,-5.8054385185241699]
[780,"Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1","BAR-COM-0f94fc3d-46","BAR-COM-0f94fc3d-46",null,0,null,-0.4111225,-2.8733559999999998,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.4681513333333198,-5.5640497207641602,-5.9673991203308097]
[781,"Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21","BAR-COM-0f94fc3d-48","BAR-COM-0f94fc3d-48",null,67.194999999999993,38.927288034042697,32.761254999999998,49.274904999999997,59.9331319543654,4.2223330265758703,0.99,0.99,99,247.0860854,false,false,"Ugi","x10638",-6.4335570000000004,-6.5770111083984402,-6.5069556236267099]
[782,"CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2","BAR-COM-0f94fc3d-49","BAR-COM-0f94fc3d-49",null,0,null,-1.1586190000000001,11.601514999999999,null,null,0.99,0.67,null,0,false,false,"3-aminopyridine-like",null,-5.7622146666666501,-5.6956319808959996,-5.9673991203308097]
[783,"COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2","BAR-COM-0f94fc3d-50","BAR-COM-0f94fc3d-50",null,2.77714534492153,null,6.9707359999999996,-24.073464999999999,null,null,1,1,null,41.146871320000002,false,false,"3-aminopyridine-like",null,-6.3369439999999901,-6.3043332099914604,-6.0558896064758301]
[784,"CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21","BAR-COM-0f94fc3d-51","BAR-COM-0f94fc3d-51",null,0,null,-1.636147,-2.8605494999999999,null,null,1,1,null,22.17038354,false,false,"3-aminopyridine-like",null,-5.3409306666666501,-5.4083733558654803,-4.79520463943481]
[785,"CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1","BAR-COM-0f94fc3d-53","BAR-COM-0f94fc3d-53",null,0,null,-8.9505149999999993,-2.760764,null,null,1,1,null,0,false,false,null,null,-6.24606966666666,-6.40167236328125,-6.1027808189392099]
[786,"Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12","BAR-COM-0f94fc3d-55","BAR-COM-0f94fc3d-55",null,8.5166522577131705,null,-12.987925000000001,6.1158345000000001,null,null,1,1,null,22.91251832,false,false,null,null,-6.3901003333333302,-6.4185776710510298,-6.35520362854004]
[787,"COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C","BAR-COM-0f94fc3d-58","BAR-COM-0f94fc3d-58",null,3.5384164669203502,null,15.31307,2.2922634999999998,null,null,0.94,0.97,null,143.94061439999999,false,false,"3-aminopyridine-like","x10856",-6.2666599999999901,-6.4928421974182102,-6.3658342361450204]
[788,"CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21","BAR-COM-0f94fc3d-59","BAR-COM-0f94fc3d-59",null,0,null,-2.4353419999999999,-1.014832,null,null,1,1,null,142.91183029999999,false,false,"3-aminopyridine-like","x10645",-6.6669103333333304,-6.8774461746215803,-6.5772323608398402]
[789,"Cc1oncc1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1","JOH-UNI-9b01dc72-1","JOH-UNI-9b01dc72-1",null,0,{"$nulls":9},false,false,null,null,-5.8395093333333197,-5.9018964767456099,-6.1225609779357901]
[790,"CO[C@H](C)C(=O)N(C)c1cnccc1C","ERI-UCB-5b47150d-2","ERI-UCB-5b47150d-2",null,18.02,null,3.07519834,4.9900915000000001,null,null,1.01,0.99,null,0,false,false,null,null,-5.8274476666666502,-5.7812943458557102,-5.98439645767212]
[791,"CC(C(=O)Nc1cnccc1C)=C1CC1","ERI-UCB-5b47150d-4","ERI-UCB-5b47150d-4",null,0,null,2.1124234999999998,-8.0225799999999996,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.3412766666666496,-6.1533403396606401,-6.4162273406982404]
[792,"Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF","ERI-UCB-5b47150d-5","ERI-UCB-5b47150d-5",null,4.57,null,-7.3837619999999999,1.6708699499999999,null,null,1.01,1.01,null,0,false,false,null,null,-5.8616566666666596,-5.6398363113403303,-5.8321623802185103]
[793,"Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF","ERI-UCB-5b47150d-6","ERI-UCB-5b47150d-6",null,3.3541954856279501,null,4.1028349999999998,3.5664644999999999,null,null,1,1,null,0,false,false,null,"x11339",-6.62469633333333,-6.6568317413330096,-6.5138530731201199]
[794,"CO[C@H](C)C(=O)Nc1cnccc1C","MAT-POS-590ac91e-1","MAT-POS-590ac91e-1",null,6.5642818271727599,null,4.9459020000000002,8.9727604999999997,null,null,1.01,1,null,0,false,false,null,null,-6.0506699999999896,-6.0873456001281703,-5.9927892684936497]
[795,"CO[C@@H](C)C(=O)Nc1cnccc1C","MAT-POS-590ac91e-2","MAT-POS-590ac91e-2",null,6.67193314720115,null,1.229819,0.25463200000000002,null,null,1,1.01,null,0,false,false,null,null,-5.9200946666666603,-5.9203391075134304,-6.057861328125]
[796,"Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2","MAT-POS-590ac91e-3","MAT-POS-590ac91e-3",null,0,null,-0.44102249999999998,-2.1978021499999998,null,null,1,1,null,0,false,false,null,null,-6.4297620000000002,-6.3941731452941903,-6.1448187828064]
[797,"Cc1ccncc1NC(=O)C12CC(CO1)C2","MAT-POS-590ac91e-4","MAT-POS-590ac91e-4",null,0,null,-0.80417799999999995,12.242617449999999,null,null,1,1,null,0,false,false,null,null,-6.5902973333333303,-6.4344067573547399,-6.4332246780395499]
[798,"Cc1ccncc1NC(=O)C(C)CC1CC1","MAT-POS-590ac91e-5","MAT-POS-590ac91e-5",null,0,null,-2.3653105000000001,2.1221109500000002,null,null,1,1,null,0,false,false,null,"x10473",-5.7123496666666496,-5.6956319808959996,-5.9673991203308097]
[799,"Cc1ccncc1NC(=O)CC(O)C1CC1","MAT-POS-590ac91e-7","MAT-POS-590ac91e-7",null,2.7193092453668202,null,-48.033371299999999,1.3923502000000001,null,null,1,1.01,null,null,false,false,null,null,-6.3417573333333301,-6.41805124282837,-6.3658342361450204]
[800,"CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C","MAT-POS-590ac91e-8","MAT-POS-590ac91e-8",null,0,null,-4.125057,-3.4532664999999998,null,null,1,1,null,0,false,false,null,null,-6.66554466666667,-6.4744505882263201,-6.4963250160217303]
[801,"COC1(CC(=O)Nc2cnccc2C)CC1","MAT-POS-590ac91e-9","MAT-POS-590ac91e-9",null,0,null,-5.4709089999999998,13.8431555,null,null,1.01,1,null,0,false,false,"3-aminopyridine-like",null,-6.6578546666666698,-6.4397540092468297,-6.4963250160217303]
[802,"Cc1ccncc1NC(=O)CCOC1CC1","MAT-POS-590ac91e-10","MAT-POS-590ac91e-10",null,0,null,8.2570589999999999,22.007764999999999,null,null,1,1,null,0,false,false,null,null,-6.6753906666666696,-6.4831337928771999,-6.4963250160217303]
[803,"Cc1ccncc1NC(=O)CC(C)C(C)C","MAT-POS-590ac91e-11","MAT-POS-590ac91e-11",null,6.9941880580889899,null,-5.5778549999999996,29.180817999999999,99.03,null,1,1,99,142.63397370000001,false,false,null,"x10474",-5.0417613333333202,-5.1574754714965803,-5.9177308082580602]
[804,"Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1","MAT-POS-590ac91e-12","MAT-POS-590ac91e-12",null,8.8550000000000004,null,1.3484824,1.3631175,null,null,1,1,null,0,false,false,null,null,-7.0466329999999902,-6.9494557380676296,-6.9829998016357404]
[805,"CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C","MAT-POS-590ac91e-13","MAT-POS-590ac91e-13",null,-0.12723295126621501,null,-12.30213,-7.9148854999999996,null,null,1,1,null,0,false,false,"Ugi",null,-6.5503369999999999,-6.55407619476318,-6.44840288162231]
[806,"Cc1ccncc1NC(=O)[C@H](C)OC(F)F","MAT-POS-590ac91e-16","MAT-POS-590ac91e-16",{"$nulls":5},99.5,{"$nulls":5},false,false,null,"x11560",-6.1016089999999901,-6.2397770881652797,-5.9147682189941397]
[807,"Cc1ccncc1NC(=O)CCc1ccn[nH]1","MAT-POS-590ac91e-17","MAT-POS-590ac91e-17",null,-1.7618891860821999,99,18.939354999999999,-26.3187575,null,null,1,1,null,0,false,false,null,null,-6.5317066666666603,-6.7081780433654803,-6.5772323608398402]
[808,"Cc1ccncc1NC(=O)C1CC(C2CC2)C1","MAT-POS-590ac91e-18","MAT-POS-590ac91e-18",null,45.287534733626501,null,17.616910000000001,35.208984999999998,null,null,1,1,null,243.4382162,false,false,null,"x10559",-5.1092379999999897,-5.2264232635498002,-5.9177308082580602]
[809,"Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21","MAT-POS-590ac91e-19","MAT-POS-590ac91e-19",null,0,null,3.0183884999999999,-3.51288,null,null,1,1,null,292.79765470000001,false,false,null,"x10626",-5.6182743333333196,-5.6787605285644496,-5.9673991203308097]
[810,"Cc1ccnc(C)c1NC(=O)C1CC2CC2C1","MAT-POS-590ac91e-20","MAT-POS-590ac91e-20",null,0,null,10.229307500000001,15.574088,null,null,1,1,null,0,false,false,null,null,-5.1729289999999901,-5.3102664947509801,-5.9177308082580602]
[811,"Cc1ccncc1NC(=O)C1CCC2(CC2)C1","MAT-POS-590ac91e-21","MAT-POS-590ac91e-21",null,18.825336610192799,null,4.5278409999999996,5.7458910000000003,null,null,1,1,null,229.02658679999999,false,false,null,"x10476",-5.2734363333333203,-5.3532972335815403,-5.9673991203308097]
[812,"Cc1ccncc1NC(=O)C1CCC12CCC2","MAT-POS-590ac91e-22","MAT-POS-590ac91e-22",null,4.1366251583336,null,-3.566716,3.7885629999999999,null,null,1,1,null,0,false,false,null,"x10555",-5.2833876666666599,-5.3532972335815403,-5.9673991203308097]
[813,"Cc1ccncc1NC(=O)CC1CC2CC2C1","MAT-POS-590ac91e-23","MAT-POS-590ac91e-23",null,0,null,11.512658500000001,12.287034999999999,null,null,1,1,null,122.0868394,false,false,"3-aminopyridine-like","x10575",-5.6949329999999803,-5.7368927001953098,-5.9673991203308097]
[814,"Cc1ccncc1NC(=O)CC1CC2(CC2)C1","MAT-POS-590ac91e-24","MAT-POS-590ac91e-24",null,2.5079232061529599,null,-10.319881499999999,14.486355,null,null,1,1,null,196.6043038,false,false,"3-aminopyridine-like","x10801",-5.51063033333332,-5.5973167419433603,-5.9673991203308097]
[815,"Cc1ccncc1NC(=O)CC12CCCC1C2","MAT-POS-590ac91e-25","MAT-POS-590ac91e-25",null,0,null,1.03751445,23.568185,null,null,0.98,0.99,null,94.246531079999997,false,false,null,"x10478",-5.28165033333332,-5.3532972335815403,-5.9673991203308097]
[816,"Cc1ccncc1NC(=O)C1(C#N)CCOC1","MAT-POS-590ac91e-27","MAT-POS-590ac91e-27",null,4.01,null,-7.7216341000000002,-6.2120939999999996,null,null,1,1,null,0,false,false,null,"x10610",-6.6330783333333301,-6.9126815795898402,-6.55002737045288]
[817,"Cc1ccncc1NC(=O)C1C2CCOCC21","MAT-POS-590ac91e-28","MAT-POS-590ac91e-28",null,0,null,-18.931079700000002,-10.787846999999999,null,null,1,1,null,0,false,false,null,null,-6.3650153333333304,-6.2390027046203604,-6.4332246780395499]
[818,"Cc1ccncc1NC(=O)C12CCC(CO1)C2","MAT-POS-590ac91e-29","MAT-POS-590ac91e-29",null,0,null,-5.8389695000000001,9.6591175000000007,null,null,1.01,1,null,12.66348921,false,false,null,null,-6.3640679999999996,-6.2265696525573704,-6.4332246780395499]
[819,"O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12","MAT-POS-590ac91e-30","MAT-POS-590ac91e-30",null,16.3822510949419,null,3.8361645000000002,18.624711999999999,null,null,1,0.79,null,94.300504040000007,false,false,"quinolones",null,-6.3825296666666604,-6.2549819946289098,-6.4332246780395499]
[820,"O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-31","MAT-POS-590ac91e-31",null,3.9807751709999999,null,-0.37154799999999999,-2.4990510000000001,null,null,0.98,0.62,null,271.78961138733598,false,false,"quinolones",null,-6.6445053333333304,-6.4595365524292001,-6.4332246780395499]
[821,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-32","MAT-POS-590ac91e-32",null,9.6412694084999995,null,-6.6025105000000002,51.684444999999997,99.5,null,0.88,0.66,99,null,false,false,"quinolones","x10355",-6.3742729999999996,-6.2661461830139196,-6.4332246780395499]
[822,"CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12","MAT-POS-590ac91e-33","MAT-POS-590ac91e-33",null,0,null,-4.2139474999999997,1.6693175,null,null,0.99,0.99,null,0,false,false,"quinolones",null,-5.9560953333333204,-5.9146966934204102,-6.3164310455322301]
[823,"CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-34","MAT-POS-590ac91e-34",null,0,null,-3.6667174999999999,15.339091,null,null,0.98,0.99,null,0,false,false,"quinolones",null,-5.8864596666666502,-5.8374061584472701,-6.3164310455322301]
[824,"COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2","MAT-POS-590ac91e-35","MAT-POS-590ac91e-35",null,11.031758535787301,null,2.2472534999999998,18.970040000000001,null,null,0.96,0.81,null,163.6879759,false,false,"quinolones",null,-6.3742729999999996,-6.2661461830139196,-6.4332246780395499]
[825,"COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2","MAT-POS-590ac91e-36","MAT-POS-590ac91e-36",null,0,null,-1.0111250000000001,-0.17481250000000001,null,null,0.9,0.86,null,194.0280769,false,false,"quinolones",null,-6.3704043333333296,-6.2661461830139196,-6.4332246780395499]
[826,"COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-37","MAT-POS-590ac91e-37",null,0,null,-3.4711275000000001,7.5661845000000003,null,null,1.01,1,null,97.152805424170694,false,false,"quinolones",null,-5.5291816666666396,-5.5544548034668004,-5.9177308082580602]
[827,"COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-38","MAT-POS-590ac91e-38",null,5.6477838765000001,null,19.961510000000001,59.045250000000003,99.5,null,1,0.99,99,76.420466011698693,false,false,"quinolones",null,-6.4196193333333298,-6.2390027046203604,-6.4332246780395499]
[828,"COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12","MAT-POS-590ac91e-39","MAT-POS-590ac91e-39",null,0,null,19.848884999999999,46.101819999999996,null,null,1,0.99,null,220.04549829999999,false,false,"quinolones","x10525",-6.34005466666666,-5.9631929397582999,-6.2075257301330602]
[829,"COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-40","MAT-POS-590ac91e-40",null,22.00889579,null,46.902095000000003,78.435329999999993,32.974146698607797,4.4818264342616896,1,0.99,99,147.848881381995,false,false,"quinolones",null,-6.6012833333333303,-6.4344067573547399,-6.4332246780395499]
[830,"COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12","MAT-POS-590ac91e-41","MAT-POS-590ac91e-41",null,40.066157077793498,27.474306105726399,41.978360000000002,59.268650000000001,16.441390706958298,4.7840614501284904,1,0.88,99,0,false,false,"quinolones",null,-6.5615350000000001,-6.2899155616760298,-6.76525926589966]
[831,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12","MAT-POS-590ac91e-42","MAT-POS-590ac91e-42",null,23.012131427942101,null,-2.3097541499999998,34.068404999999998,null,null,0.93,0.66,null,209.68841330000001,false,false,"quinolones",null,-6.3632629999999901,-6.2390027046203604,-6.4332246780395499]
[832,"COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12","MAT-POS-590ac91e-43","MAT-POS-590ac91e-43",null,0,null,0.45278384999999999,4.4261990000000004,null,null,1,0.99,null,0,false,false,"quinolones",null,-5.6677876666666496,-5.6398811340331996,-6.26676273345947]
[833,"COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1","MAT-POS-590ac91e-44","MAT-POS-590ac91e-44",null,0,null,-2.5414854999999998,-1.1298767999999999,{"$nulls":5},0,false,false,"quinolones",null,-4.9970696666666603,-5.1738758087158203,-4.79520463943481]
[834,"CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1","MAT-POS-590ac91e-45","MAT-POS-590ac91e-45",null,0,null,0.34220810000000002,4.5681835,{"$nulls":5},0,false,false,"quinolones",null,-4.6830133333333297,-4.9164705276489302,-4.79520463943481]
[835,"CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4cc(F)ccc34)c2O1","MAT-POS-590ac91e-46","MAT-POS-590ac91e-46",null,13.752059196499999,null,36.672804999999997,69.856065000000001,99.5,null,0.97,0.97,99,250.575376953366,false,false,"quinolones",null,-5.5990419999999803,-5.5264935493469203,-5.4096655845642099]
[836,"CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(F)cc34)c2O1","MAT-POS-590ac91e-47","MAT-POS-590ac91e-47",null,41.960053172174497,null,13.852971500000001,23.669920000000001,null,null,0.98,0.84,null,327.58999160000002,false,false,"quinolones",null,-5.7251006666666502,-5.5835537910461399,-5.4831304550170898]
[837,"CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1","MAT-POS-590ac91e-48","MAT-POS-590ac91e-48",null,0,null,6.7612044999999998,18.243559999999999,null,null,1,0.99,null,0,false,false,"quinolones",null,-5.1989279999999898,-5.3134508132934597,-4.79520463943481]
[838,"CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1","MAT-POS-590ac91e-49","MAT-POS-590ac91e-49",null,0,null,13.37519,21.397355000000001,null,null,1,0.99,null,0,false,false,"quinolones",null,-5.5597096666666497,-5.6297760009765598,-5.9673991203308097]
[839,"CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12","MAT-POS-590ac91e-50","MAT-POS-590ac91e-50",null,0,null,5.2097939999999996,8.3322585,null,null,0.98,0.98,null,0,false,false,"quinolones",null,-4.9333289999999899,-5.1248912811279297,-4.79520463943481]
[840,"CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12","MAT-POS-590ac91e-51","MAT-POS-590ac91e-51",null,0,null,8.7223410000000001,2.6866694999999998,null,null,0.95,0.89,null,0,false,false,"quinolones",null,-5.4743916666666497,-5.5774345397949201,-5.9673991203308097]
[841,"CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12","MAT-POS-590ac91e-52","MAT-POS-590ac91e-52",null,0,null,2.8673945000000001,-7.3545325000000004,null,null,1,1,null,0,false,false,"quinolones",null,-5.9674836666666602,-5.9332771301269496,-6.057861328125]
[842,"CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1","MAT-POS-590ac91e-53","MAT-POS-590ac91e-53",null,18.693164143445401,null,5.9931396499999998,28.76671,null,null,0.97,0.91,null,258.09229720000002,false,false,"quinolones",null,-6.1075119999999803,-5.8502464294433603,-5.8584938049316397]
[843,"COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1","MAT-POS-590ac91e-54","MAT-POS-590ac91e-54",null,0,null,-0.61667499999999997,5.27447,null,null,0.99,0.93,null,0,false,false,"quinolones",null,-5.18330299999998,-5.2721128463745099,-5.4096655845642099]
[844,"CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12","MAT-POS-590ac91e-55","MAT-POS-590ac91e-55",null,0,null,-8.2112230000000004,-15.63857,null,null,0.98,0.89,null,null,false,false,"quinolones",null,-4.73026033333334,-4.9906644821167001,-4.79520463943481]
[845,"O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1","MAT-POS-590ac91e-56","MAT-POS-590ac91e-56",null,16.2350807789757,null,3.8431085,11.888695,null,null,0.98,0.98,null,124.3999598,false,false,"quinolones",null,-6.4132939999999898,-6.4184756278991699,-6.5597043037414604]
[846,"O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1","MAT-POS-590ac91e-57","MAT-POS-590ac91e-57",null,0,null,12.624264999999999,30.656514999999999,null,null,0.98,0.99,null,40.7060509454071,false,false,"quinolones",null,-6.5857419999999998,-6.4088544845581099,-6.7008256912231401]
[847,"O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1","MAT-POS-590ac91e-58","MAT-POS-590ac91e-58",null,22.7925208950981,null,10.63626,23.924969999999998,null,null,0.94,0.93,null,119.7039334,false,false,"quinolones",null,-6.0516810000000003,-5.9811372756957999,-6.057861328125]
[848,"N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1","MAT-POS-590ac91e-59","MAT-POS-590ac91e-59",null,33.673186811569899,null,2.6667035000000001,10.392756500000001,null,null,0.98,0.98,null,169.1202816,false,false,"quinolones",null,-6.37176533333332,-6.4184756278991699,-6.5597043037414604]
[849,"N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1","MAT-POS-590ac91e-60","MAT-POS-590ac91e-60",null,0.22958716700000001,null,6.9020919999999997,39.941665,null,null,0.94,0.94,null,146.51812754596199,false,false,"quinolones",null,-6.3718253333333204,-6.4184756278991699,-6.5597043037414604]
[850,"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1","MAT-POS-590ac91e-61","MAT-POS-590ac91e-61",null,0,null,1.0979078499999999,52.395498500000002,null,null,0.94,0.95,99,127.904832685497,false,false,"quinolones",null,-6.40798633333333,-6.4868116378784197,-6.5597043037414604]
[851,"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1","MAT-POS-590ac91e-62","MAT-POS-590ac91e-62",null,29.9043284176174,null,14.651595,29.870035000000001,null,null,0.99,0.92,null,156.7703808,false,false,"quinolones",null,-6.6735086666666703,-6.58341360092163,-6.7008256912231401]
[852,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)c(C)c1","MAT-POS-590ac91e-63","MAT-POS-590ac91e-63",null,11.410619496500001,null,21.777405000000002,48.122259999999997,99.5,null,1,0.92,99,62.982270096448303,false,false,"quinolones",null,-6.6068753333333303,-6.4257235527038601,-6.4332246780395499]
[853,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1","MAT-POS-590ac91e-64","MAT-POS-590ac91e-64",null,11.7058307784727,null,6.2361975000000003,20.614999999999998,null,null,0.98,0.84,null,174.1757829,false,false,"quinolones",null,-6.4214456666666599,-6.2549819946289098,-6.4332246780395499]
[854,"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1","MAT-POS-590ac91e-65","MAT-POS-590ac91e-65",null,0,null,5.9849375,-3.2670604999999999,null,null,0.87,0.9,null,65.577587347021094,false,false,"quinolones",null,-6.4172243333333299,-6.4992446899414098,-6.5597043037414604]
[855,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)CC2)cc1","MAT-POS-590ac91e-66","MAT-POS-590ac91e-66",null,11.471199191847401,null,-0.86945649999999997,-0.53303524999999996,null,null,0.97,0.88,null,0,false,false,"quinolones",null,-6.4214456666666599,-6.2549819946289098,-6.4332246780395499]
[856,"O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1","MAT-POS-590ac91e-67","MAT-POS-590ac91e-67",null,50.008086076543499,null,-1.8403035000000001,11.357089999999999,null,null,0.98,0.81,null,0,false,false,"quinolones",null,-6.3385756666666602,-6.2785792350768999,-6.4332246780395499]
[857,"O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1","MAT-POS-590ac91e-68","MAT-POS-590ac91e-68",null,39.846466677744402,null,19.469715000000001,35.123015000000002,null,null,0.98,0.93,null,238.90421430000001,false,false,"quinolones",null,-6.06343533333333,-6.0586366653442401,-6.057861328125]
[858,"O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1","MAT-POS-590ac91e-69","MAT-POS-590ac91e-69",null,52.810236757387997,99,1.3944634849999999,25.741879999999998,null,null,0.98,0.87,null,218.7014672,false,false,"quinolones",null,-6.0338376666666598,-6.0586366653442401,-6.057861328125]
[859,"O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1","MAT-POS-590ac91e-70","MAT-POS-590ac91e-70",null,17.084503676607799,null,-7.4834364999999998,4.4204675,null,null,0.94,0.91,null,153.4840413,false,false,"quinolones",null,-5.8555403333333196,-5.9439373016357404,-6.057861328125]
[860,"Cc1noc(C)c1CS(=O)(=O)Cc1cccc(Cl)c1","JAG-UCB-a3ef7265-1","JAG-UCB-a3ef7265-1",null,0,null,1.06770805,-1.48933E-2,null,null,0.99,1,null,0,false,false,null,null,-5.4923529999999801,-5.6494221687316903,-5.7149763107299796]
[861,"Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F","JAG-UCB-a3ef7265-2","JAG-UCB-a3ef7265-2",null,-13.086175989420299,null,5.0965273499999997,-1.1320410000000001,null,null,0.98,0.99,null,49.049586150000003,false,false,"3-aminopyridine-like",null,-6.638496,-6.7238845825195304,-6.4507527351379403]
[862,"O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21","JAG-UCB-a3ef7265-3","JAG-UCB-a3ef7265-3",null,58.622264305000002,18.387963478410999,46.10042,73.050635,42.357588106548299,4.3730687771254297,1.01,1,99,0,false,false,"3-aminopyridine-like",null,-6.4847659999999996,-6.5693907737731898,-6.2752995491027797]
[863,"Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C","JAG-UCB-a3ef7265-4","JAG-UCB-a3ef7265-4",null,0,null,-12.704439499999999,-10.7713325,null,null,1.01,1,null,0,false,false,"3-aminopyridine-like",null,-6.4752313333333298,-6.5923395156860396,-6.4507527351379403]
[864,"Cc1cc(C)cc(CS(=O)(=O)N[C@@]23COC[C@@H]2C3)c1","JAG-UCB-a3ef7265-6","JAG-UCB-a3ef7265-6",null,0,null,6.0322930000000001,-9.3826935000000002,null,null,1,1,null,0,false,false,null,null,-6.2350310000000002,-6.2492408752441397,-6.1808018684387198]
[865,"COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C","JAG-UCB-a3ef7265-8","JAG-UCB-a3ef7265-8",null,0,null,2.7770125000000001,2.1942745000000001,null,null,1,1.01,null,0,false,false,"3-aminopyridine-like",null,-5.4462376666666499,-5.5293941497802699,-5.9673991203308097]
[866,"Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl","JAG-UCB-a3ef7265-9","JAG-UCB-a3ef7265-9",null,0,null,-2.3037822499999998,-6.8546182499999997,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.62875066666665,-5.6365108489990199,-5.9673991203308097]
[867,"Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1","JAG-UCB-a3ef7265-10","JAG-UCB-a3ef7265-10",null,0,null,1.0210792500000001,-14.8216535,null,null,0.99,0.68,null,0,false,false,"3-aminopyridine-like",null,-5.8127886666666599,-5.9299893379211399,-5.86399126052856]
[868,"Cn1nnnc1NC(=O)Cc1csc(C(C)(C)C)n1","JAG-UCB-a3ef7265-11","JAG-UCB-a3ef7265-11",null,0,null,1.851882,5.1332120000000003,null,null,0.99,1,null,0,false,false,"3-aminopyridine-like",null,-6.5294263333333298,-6.7661199569702104,-6.5772323608398402]
[869,"Cc1cc(C)cc(NC(=O)Cn2cncc2C)c1","JAG-UCB-a3ef7265-12","JAG-UCB-a3ef7265-12",null,0,null,-2.2051124999999998,2.7217315000000002,null,null,1,1,null,189.5821632,false,false,"3-aminopyridine-like",null,-5.3427256666666603,-5.40228176116943,-5.9673991203308097]
[870,"Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1","JAG-UCB-a3ef7265-13","JAG-UCB-a3ef7265-13",null,0,null,-12.146806,-5.2768265000000003,null,null,1,1.01,null,0,false,false,"3-aminopyridine-like",null,-4.9983913333333296,-5.0479755401611301,-5.4096655845642099]
[871,"Cc1cccc(NC(=O)Cn2cncc2C)n1","JAG-UCB-a3ef7265-14","JAG-UCB-a3ef7265-14",null,0,null,-1.2961575000000001,-3.38227345,null,null,1,1.01,null,0,false,false,"3-aminopyridine-like",null,-6.6955846666666599,-6.52453517913818,-6.76525926589966]
[872,"Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C","JAG-UCB-a3ef7265-15","JAG-UCB-a3ef7265-15",null,-14.0228895142263,null,-6.0547700000000004,0.87369050000000004,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.4775320000000001,-6.5733957290649396,-6.4507527351379403]
[873,"Cc1ccc(C)c(N(C)C(=O)Cc2cnn(C)c2C)c1","JAG-UCB-a3ef7265-16","JAG-UCB-a3ef7265-16",null,0,null,7.7530275,11.4378805,null,null,0.97,0.98,null,0,false,false,"3-aminopyridine-like",null,-4.7634126666666701,-4.9164705276489302,-4.79520463943481]
[874,"Cn1cnnc1NC(=O)Cc1cccc(Cl)c1","JAG-UCB-a3ef7265-17","JAG-UCB-a3ef7265-17",null,-10.499322122318301,null,5.9890080000000001,-25.994642500000001,null,null,1.01,1,null,76.073656479999997,false,false,"3-aminopyridine-like",null,-6.5983850000000004,-6.6515593528747603,-6.4507527351379403]
[875,"Cc1cc(C)cc(CC(=O)Nc2nncn2C)c1","JAG-UCB-a3ef7265-18","JAG-UCB-a3ef7265-18",null,0,null,-0.79085050000000001,-11.527953999999999,null,null,1,1,null,85.52725676,false,false,"3-aminopyridine-like","x11346",-5.8755393333333199,-6.1805386543273899,-6.0753893852233896]
[876,"Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1","JAG-UCB-a3ef7265-19","JAG-UCB-a3ef7265-19",null,5.2868667252392898,null,-5.1927219999999998,-6.8922720000000002,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.5671679999999997,-6.2899155616760298,-6.76525926589966]
[877,"O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21","JAG-UCB-a3ef7265-20","JAG-UCB-a3ef7265-20",null,1.8993914599999999,99,46.694560000000003,54.647750000000002,0.59785297508187496,6.2234056052445403,1,1,null,145.759081412293,false,false,"3-aminopyridine-like","x10324",-5.8072703333333298,-5.8328952789306596,-6.057861328125]
[878,"Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1","JAG-UCB-a3ef7265-21","JAG-UCB-a3ef7265-21",null,0,null,-7.0493730000000001,-6.9362450000000004,null,null,1.01,1,null,0,false,false,null,null,-5.5972739999999899,-5.6442770957946804,-5.6999917030334499]
[879,"Cc1cc(NC(=O)Cn2cncc2C)cc(C)c1Cl","JAG-UCB-a3ef7265-22","JAG-UCB-a3ef7265-22",null,25.78,null,2.9032740000000001,4.8820024000000002,null,null,1,0.99,null,0,false,false,"3-aminopyridine-like",null,-5.2544443333333204,-5.3399124145507804,-5.9673991203308097]
[880,"CCc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)n1","JAG-UCB-a3ef7265-23","JAG-UCB-a3ef7265-23",null,0,null,2.6263345,10.079430500000001,null,null,0.99,1,null,80.350303343831399,false,false,"3-aminopyridine-like","x10995",-5.4590636666666503,-5.5689821243286097,-5.6829943656921396]
[881,"Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2","JAG-UCB-a3ef7265-24","JAG-UCB-a3ef7265-24",null,0,null,-1.1983265000000001,-9.3973300000000002,null,null,0.82,0.76,null,null,false,false,"3-aminopyridine-like",null,-5.8619926666666604,-5.6574683189392099,-5.8321623802185103]
[882,"Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O","JAG-UCB-cedd89ab-1","JAG-UCB-cedd89ab-1",null,null,99,null,null,81.673116505124995,4.0879208721676497,null,null,null,195.975381,false,false,"3-aminopyridine-like","x11475",-5.2469443333333299,-5.2986526489257804,-5.9673991203308097]
[883,"O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1","JAG-UCB-cedd89ab-3","JAG-UCB-cedd89ab-3",null,0,null,13.928838000000001,-0.8211735,null,null,0.84,0.7,null,55.70410279,false,false,"3-aminopyridine-like",null,-5.8251079999999904,-6.0014538764953604,-5.86399126052856]
[884,"O=C(Cc1cccnc1)N1CCC[C@H]1c1noc(C2CC2)n1","JAG-UCB-cedd89ab-4","JAG-UCB-cedd89ab-4",null,0,null,5.8278584999999996,19.918610000000001,null,null,1,1,null,null,false,false,null,null,-5.9755450000000003,-5.8920173645019496,-6.057861328125]
[885,"O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-1","RAL-MED-2de63afb-1",null,26.440201745,null,39.568199999999997,71.773499999999999,88.342284295382399,4.0538313752377597,0.97,0.99,null,null,false,false,"3-aminopyridine-like","x10371",-6.44530433333333,-6.6278538703918501,-6.5772323608398402]
[886,"Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-2","RAL-MED-2de63afb-2",null,44.951235785000001,null,49.307110000000002,72.722719999999995,34.319907335359702,4.4644538934281197,1.01,1,null,443.66419736305602,false,false,"3-aminopyridine-like","x10322",-6.65923966666666,-6.9026832580566397,-6.5772323608398402]
[887,"O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1","RAL-MED-2de63afb-3","RAL-MED-2de63afb-3",null,0,null,3.8343096499999998,10.797005,null,null,1,1,null,183.79806945770201,false,false,"3-aminopyridine-like",null,-6.5064796666666602,-6.6963596343994096,-6.5772323608398402]
[888,"O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1","RAL-MED-2de63afb-5","RAL-MED-2de63afb-5",null,28.0563700493143,null,21.63363,25.118569999999998,null,null,1,1,null,83.642294089999993,false,false,null,null,-6.3924113333333299,-6.6490182876586896,-6.3658342361450204]
[889,"O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-6","RAL-MED-2de63afb-6",null,0,null,-2.2828534999999999,-0.80754599999999999,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.7881839999999896,-5.82906246185303,-5.6174259185790998]
[890,"C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-9","RAL-MED-2de63afb-9",null,2.88,null,5.3924355000000004,2.1947999999999999,null,null,1,1,null,null,true,false,null,null,-6.52220133333332,-6.7315950393676802,-6.55002737045288]
[891,"C/C=C/C(=O)Nc1cccc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-10","RAL-MED-2de63afb-10",null,0,null,-3.0309624999999998,4.6839940000000002,null,null,1,1,null,null,false,false,null,null,-6.4803433333333302,-6.6963596343994096,-6.5772323608398402]
[892,"CCC(=O)Nc1cccc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-11","RAL-MED-2de63afb-11",null,0,null,-4.9901974999999998,-6.2336590000000003,null,null,1.01,1.01,null,0,false,false,null,null,-6.2866896666666596,-6.5124549865722701,-6.3658342361450204]
[893,"CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1","RAL-MED-2de63afb-12","RAL-MED-2de63afb-12",null,0,null,3.1481172499999999,6.2182874999999997,null,null,1.01,1,null,0,false,false,"3-aminopyridine-like",null,-6.5733173333333204,-6.7661199569702104,-6.5772323608398402]
[894,"O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1","RAL-MED-2de63afb-14","RAL-MED-2de63afb-14",null,45.749454630000002,null,52.841839999999998,87.837815000000006,24.9466748468068,4.6029873334843199,0.99,0.99,null,278.96114795094599,false,false,"3-aminopyridine-like","x10387",-6.8506363333333304,-7.1468749046325701,-7.1263480186462402]
[895,"Cc1ccncc1CC(=O)Nc1cccc(Cl)c1","EDJ-MED-49816e9b-1","EDJ-MED-49816e9b-1",null,88.606423980090796,26.362125802084901,42.193095,67.387060000000005,29.8595914518367,4.5249161387217303,1,1,99,166.76967023858001,false,false,"3-aminopyridine-like","x11011",-5.2777749999999903,-5.3120374679565403,-5.9673991203308097]
[896,"Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1","EDJ-MED-49816e9b-2","EDJ-MED-49816e9b-2",null,8.4970087445000004,null,-1.5983266,13.252905,null,null,1,1,null,210.29317005595601,false,false,"3-aminopyridine-like","x10334",-5.2821443333333198,-5.3532972335815403,-5.9673991203308097]
[897,"Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1","EDJ-MED-49816e9b-3","EDJ-MED-49816e9b-3",null,23.102850216626798,null,3.1091525,5.0604005000000001,null,null,0.99,0.99,null,89.287830436391104,false,false,"3-aminopyridine-like",null,-5.2639036666666499,-5.3018999099731401,-5.9673991203308097]
[898,"Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O","EDJ-MED-49816e9b-4","EDJ-MED-49816e9b-4",null,null,68.244765406742999,null,null,85.0199239771583,4.0704792877047602,null,null,null,134.58942680000001,false,false,null,null,-5.6387406666666502,-5.6289558410644496,-6.3164310455322301]
[899,"Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1","EDJ-MED-49816e9b-5","EDJ-MED-49816e9b-5",null,5.4680545186099501,null,-9.242604,-12.346949,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.3272750000000002,-6.3857169151306197,-6.2223572731018102]
[900,"COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1","BEN-DND-7e92b6ca-1","BEN-DND-7e92b6ca-1",null,12.98,null,1.92554965,1.7068998,null,null,1,1,null,98.274505489999996,false,false,null,"x10700",-6.4236346666666604,-6.4759931564331099,-6.3658342361450204]
[901,"COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12","BEN-DND-7e92b6ca-2","BEN-DND-7e92b6ca-2",null,0,null,12.1322165,12.505610000000001,null,null,0.99,0.98,null,0,false,false,"quinolones","x10419",-4.7002730000000001,-4.9298553466796902,-4.79520463943481]
[902,"CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1","BEN-DND-7e92b6ca-3","BEN-DND-7e92b6ca-3",null,8.3002382484999995,null,-2.3230124999999999,19.200234999999999,null,null,0.91,0.77,null,212.74704735052799,false,false,"quinolones",null,-5.0250000000000004,-5.0753660202026403,-4.79520463943481]
[903,"O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12","BEN-DND-7e92b6ca-4","BEN-DND-7e92b6ca-4",null,35.378119435000002,null,32.031799999999997,61.573639999999997,99.5,null,1,0.98,99,297.076736655763,false,false,"quinolones","x10403",-5.7363819999999803,-5.6956319808959996,-5.9673991203308097]
[904,"O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12","BEN-DND-7e92b6ca-5","BEN-DND-7e92b6ca-5",null,3.0478023644999999,null,12.70293,54.620134999999998,99.5,null,1,1,99,280.25444915341501,false,false,"quinolones",null,-5.3392896666666401,-5.4000930786132804,-4.79520463943481]
[905,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1","BEN-DND-7e92b6ca-7","BEN-DND-7e92b6ca-7",null,3.0745207935000001,null,16.117155,40.749369999999999,null,null,0.98,0.97,null,190.04082448762099,false,false,"quinolones",null,-6.5489886666666601,-6.3433957099914604,-6.4332246780395499]
[906,"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc[nH]c(=O)c3)CC2)c1C","BEN-DND-7e92b6ca-8","BEN-DND-7e92b6ca-8",null,0,null,-1.4994765000000001,5.5605595000000001,null,null,0.99,0.98,null,221.4876788,false,false,null,null,-6.3350183333333296,-6.2661461830139196,-6.4332246780395499]
[908,"COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1","BEN-DND-7e92b6ca-11","BEN-DND-7e92b6ca-11",null,51.360308952224202,95.695991931796001,61.382669999999997,81.716040000000007,14.6738706575817,4.83345531332081,1,1,null,47.796737929215602,false,false,"quinolones",null,-4.9182219999999903,-5.0369720458984402,-4.79520463943481]
[909,"COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1","BEN-DND-7e92b6ca-12","BEN-DND-7e92b6ca-12",null,83.250016563201996,19.699768357981899,78.508125000000007,90.769485000000003,7.5496295269904801,5.1220743594080798,0.99,0.95,99,112.698176212696,false,false,"quinolones",null,-4.7415743333333404,-4.9298553466796902,-4.79520463943481]
[910,"COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1","BEN-DND-7e92b6ca-13","BEN-DND-7e92b6ca-13",null,14.791076028459999,null,39.02075,62.804895000000002,32.759102247499897,4.4846680084469996,1,0.99,null,91.683862282816506,false,false,"quinolones",null,-4.8398076666666698,-4.9788398742675799,-4.79520463943481]
[911,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1","BEN-DND-7e92b6ca-14","BEN-DND-7e92b6ca-14",null,52.2769146008321,52.681926813151897,56.967644999999997,78.525565,16.502618986751799,4.7824471272263702,0.99,0.99,null,74.017689999856501,false,false,"quinolones",null,-4.7049346666666798,-4.9164705276489302,-4.72131299972534]
[912,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1","BEN-DND-7e92b6ca-16","BEN-DND-7e92b6ca-16",null,46.378958196562799,null,50.689394999999998,75.578355000000002,23.9995998649817,4.6197959990333599,0.98,0.99,null,163.809243210152,false,false,"quinolones","x11366",-4.6902936666666797,-4.9164705276489302,-4.72131299972534]
[913,"CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C","AAR-POS-90191df4-1","AAR-POS-90191df4-1",null,0,null,-1.5383465000000001,-5.2137738999999996,null,null,1,1,null,null,false,false,"Ugi",null,-6.3934956666666602,-6.2785792350768999,-6.4332246780395499]
[914,"Cc1ccncc1NC(=O)CCc1ccccn1","BEN-DND-93268d01-4","BEN-DND-93268d01-4",null,11.395,null,-0.90447,-28.617963899999999,null,null,1,1,null,0,false,false,null,null,-6.2884746666666604,-6.2265696525573704,-6.4332246780395499]
[915,"Cc1ccncc1NC(=O)CCc1ccc(F)cc1","BEN-DND-93268d01-5","BEN-DND-93268d01-5",null,6.5077941648212203,null,1.9486384999999999,5.9178379999999997,null,null,1,1,null,188.1672202,false,false,null,null,-5.4764463333333202,-5.6297760009765598,-5.9673991203308097]
[916,"Cc1ccncc1NC(=O)CCc1cccc(F)c1","BEN-DND-93268d01-6","BEN-DND-93268d01-6",null,null,99,null,null,58.454093139939197,4.2331850727681797,null,null,null,135.8223673,false,false,null,"x11427",-5.5417636666666503,-5.6297760009765598,-5.9673991203308097]
[917,"Cc1ccncc1NC(=O)CCc1ccccc1F","BEN-DND-93268d01-7","BEN-DND-93268d01-7",null,3.64,null,-45.836449999999999,4.1268840000000004,null,null,1,1,null,225.47918000000001,false,false,null,"x10598",-5.37519399999998,-5.4875392913818404,-5.6829943656921396]
[918,"CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1","BEN-DND-93268d01-8","BEN-DND-93268d01-8",null,null,99,null,null,0.63789763852439596,6.1952490055901297,null,null,null,0,false,false,"3-aminopyridine-like","x11417",-6.0961729999999896,-6.2397770881652797,-5.9147682189941397]
[919,"Cc1ccncc1NC(=O)CN1CCOCC1","BEN-DND-93268d01-10","BEN-DND-93268d01-10",null,5.6954229235381204,null,-2.39462595,-7.7581530000000001,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.6738806666666699,-6.4831337928771999,-6.4963250160217303]
[920,"Cc1ccncc1NC(=O)CN1CCCCC1","BEN-DND-93268d01-11","BEN-DND-93268d01-11",null,null,99,null,null,99.5,{"$nulls":4},62.315975440000003,false,false,"3-aminopyridine-like","x11428",-6.7424650000000002,-6.4345474243164098,-6.76525926589966]
[921,"Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1","BEN-DND-93268d01-13","BEN-DND-93268d01-13",null,11.45414475926,null,3.5778270000000001,12.219692500000001,null,null,1,1,null,230.49689459999999,false,false,null,"x10484",-4.7382066666666702,-4.9164705276489302,-4.79520463943481]
[922,"Cc1ccncc1NC(=O)C(C)Cc1ccccc1","BEN-DND-93268d01-14","BEN-DND-93268d01-14",null,0,null,-54.860214499999998,-127.91988000000001,null,null,1,1,null,121.9364061,false,false,null,null,-5.28605199999999,-5.3532972335815403,-5.9673991203308097]
[923,"CC(C(=O)Nc1cnccc1O)c1ccccc1","BEN-DND-93268d01-15","BEN-DND-93268d01-15",null,0,null,0.18732942499999999,0.74046749999999995,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-6.41662966666666,-6.4891633987426802,-6.3024549484252903]
[925,"Cc1ccncc1NC(=O)Cc1cccc(CO)c1","EDJ-MED-e58735b6-2","EDJ-MED-e58735b6-2",null,1.13630184,null,2.8652719499999999,6.0491524999999999,null,null,1,1,null,163.22419700057699,false,false,"3-aminopyridine-like",null,-6.22698166666666,-6.4928421974182102,-6.3658342361450204]
[926,"Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1","EDJ-MED-e58735b6-3","EDJ-MED-e58735b6-3",null,11.54,null,11.1451625,6.2286074999999999,null,null,0.99,0.99,null,0,false,false,"3-aminopyridine-like",null,-7.4500793333333304,-7.3380432128906197,-7.4273962974548304]
[927,"Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1","EDJ-MED-e58735b6-4","EDJ-MED-e58735b6-4",null,null,99,null,null,53.165261009834801,4.2743720496539002,null,null,null,0,false,false,"3-aminopyridine-like",null,-5.7993149999999796,-5.8590159416198704,-6.0320262908935502]
[928,"O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1","NAU-LAT-64f4b287-3","NAU-LAT-64f4b287-3",null,0,null,6.5514799999999997,16.969719999999999,null,null,0.98,0.93,null,null,false,true,"piperazine-chloroacetamide",null,-6.4376243333333303,-6.6136884689331099,-6.6552534103393599]
[929,"COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2","NAU-LAT-64f4b287-4","NAU-LAT-64f4b287-4",null,100,1.78427249488526,97.394234999999995,97.518465000000006,3.73910514181238,5.4272323225251302,0.98,0.96,99,null,false,true,null,null,-5.2575519999999898,-5.3399124145507804,-5.9673991203308097]
[930,"Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1","NAU-LAT-64f4b287-5","NAU-LAT-64f4b287-5",null,18.059999999999999,null,16.314844999999998,41.884345000000003,53.4912889111895,4.27171693734011,0.99,0.99,99,null,false,true,null,null,-5.6157939999999797,-5.6799006462097203,-5.6959905624389604]
[931,"O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12","NAU-LAT-64f4b287-6","NAU-LAT-64f4b287-6",null,0,null,-9.5664525000000005,-4.9045215000000004,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.7793056666666596,-5.7446713447570801,-6.0408639907836896]
[932,"O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12","NAU-LAT-64f4b287-7","NAU-LAT-64f4b287-7",null,0,null,-2.4308565,-33.890284999999999,null,null,1,0.88,null,110.8781682,false,false,"3-aminopyridine-like",null,-5.4170543333333203,-5.4604139328002903,-5.9673991203308097]
[933,"O=C(Cc1cccnc1)NCc1ccccc1","NAU-LAT-64f4b287-9","NAU-LAT-64f4b287-9",null,13.03005882071,null,1.3097405,7.2876810000000001,null,null,1,1,null,117.0897417,false,false,null,null,-5.7421073333333199,-5.7193064689636204,-5.98439645767212]
[934,"CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O","AAR-POS-ac4b8cb8-1","AAR-POS-ac4b8cb8-1",null,0,null,0.73553599999999997,-2.946917,null,null,1,1,null,null,false,false,"Ugi",null,-6.4157303333333298,-6.4484834671020499,-6.5597043037414604]
[935,"Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O","EDJ-MED-e66f2cc5-1","EDJ-MED-e66f2cc5-1",null,null,12.8942018108825,null,null,44.721152845520997,4.3494870095045703,null,null,null,0,false,false,"3-aminopyridine-like",null,-5.0680826666666601,-5.1870880126953098,-5.9177308082580602]
[936,"Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1","BRU-LEF-c49414a7-1","BRU-LEF-c49414a7-1",null,0,null,5.5015700000000001,16.656154999999998,null,null,1.01,1.01,null,309.17072430000002,false,false,"3-aminopyridine-like","x10756",-6.3668416666666596,-6.6046261787414604,-6.2480945587158203]
[937,"C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1","MAT-POS-2db6411e-1","MAT-POS-2db6411e-1",0,0,null,-36.219160000000002,-27.062629999999999,null,null,0.97,0.92,null,null,true,false,null,null,-6.5701029999999996,-6.2662868499755904,-6.76525926589966]
[938,"O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1","MAT-POS-2db6411e-2","MAT-POS-2db6411e-2",92.729991284428095,98.861596517539894,1.5689261475209899,74.968289999999996,89.518810000000002,12.918449083140001,4.8887896221818101,null,null,99,null,false,true,"piperazine-chloroacetamide","x11852",-6.1261590000000004,-5.9312505722045898,-6.3898959159851101]
[939,"O=C(Cc1cccc(Cl)c1)Nc1cccnc1","EDG-MED-0da5ad92-2","EDG-MED-0da5ad92-2",null,52.368289247986198,99,24.074974999999998,40.890464999999999,53.717306778232,4.2698857696569599,null,null,99,309.41481103157798,false,false,"3-aminopyridine-like","x10201",-5.2496129999999903,-5.3408641815185502,-5.9673991203308097]
[940,"Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1","EDG-MED-0da5ad92-3","EDG-MED-0da5ad92-3",null,null,99,17.561765000000001,33.756335,99.5,{"$nulls":4},0,false,false,"3-aminopyridine-like",null,-5.2259513333333203,-5.2925043106079102,-5.6829943656921396]
[941,"Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1","EDG-MED-0da5ad92-5","EDG-MED-0da5ad92-5",null,null,47.318749918109901,null,null,99.5,{"$nulls":4},163.68131120000001,false,false,"3-aminopyridine-like","x11557",-6.5051493333333301,-6.4364652633667001,-6.3024549484252903]
[942,"CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C","EDG-MED-0da5ad92-7","EDG-MED-0da5ad92-7",null,null,15.685826509575699,null,null,24.782403951402301,4.60585656833159,null,null,null,225.6430747,false,false,"3-aminopyridine-like","x11562",-4.7844930000000003,-4.9781036376953098,-4.79520463943481]
[943,"Cc1ccncc1NC(=O)CC1CCCNC1","EDG-MED-0da5ad92-9","EDG-MED-0da5ad92-9",null,0,null,-1.9083600000000001,16.688874999999999,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.6131813333333298,-6.4433002471923801,-6.4963250160217303]
[944,"Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1","EDG-MED-0da5ad92-12","EDG-MED-0da5ad92-12",null,38.632345175895601,null,19.840895,42.669204999999998,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x10976",-5.2587886666666597,-5.3137245178222701,-5.9673991203308097]
[945,"Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1","EDG-MED-0da5ad92-13","EDG-MED-0da5ad92-13",null,0,null,0.35968309999999998,3.3526389999999999,null,null,0.99,1,null,0,false,false,"3-aminopyridine-like",null,-5.1893819999999904,-5.2094879150390598,-5.5269637107849103]
[946,"Cc1ncccc1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-14","EDG-MED-0da5ad92-14",null,0,null,-4.5913684999999997,-3.8985493,{"$nulls":5},184.72202212694901,false,false,"3-aminopyridine-like",null,-4.9555919999999896,-5.0479755401611301,-5.4096655845642099]
[947,"Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-15","EDG-MED-0da5ad92-15",null,null,99,null,null,99.5,{"$nulls":4},168.21743129999999,false,false,"3-aminopyridine-like","x11485",-5.9000889999999897,-5.9138636589050302,-5.7564592361450204]
[948,"Cc1cnncc1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-16","EDG-MED-0da5ad92-16",null,13.8287397830946,null,-3.5628069999999998,-2.6476915000000001,null,null,0.99,1,null,90.278220881264502,false,false,"3-aminopyridine-like","x11013",-6.4276236666666602,-6.4131240844726598,-6.3024549484252903]
[949,"Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-17","EDG-MED-0da5ad92-17",null,null,99,null,null,99.5,{"$nulls":4},106.1576658,false,false,"3-aminopyridine-like",null,-6.5305213333333301,-6.4640369415283203,-6.57138919830322]
[950,"Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-18","EDG-MED-0da5ad92-18",null,0,null,6.437589,20.066199999999998,null,null,1,0.99,null,384.02042369999998,false,false,"3-aminopyridine-like","x10494",-6.4183236666666597,-6.5162076950073198,-6.2393546104431197]
[951,"Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1","EDG-MED-0da5ad92-20","EDG-MED-0da5ad92-20",{"$nulls":5},22.910070951750299,4.6399735658125296,null,null,null,159.5313668,false,false,"3-aminopyridine-like",null,-4.7579616666666702,-4.9164705276489302,-4.79520463943481]
[952,"Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1","EDG-MED-0da5ad92-21","EDG-MED-0da5ad92-21",null,52.1292179310908,99,3.6405764999999999,6.9253679999999997,null,null,0.99,1,null,57.1959530453639,false,false,"3-aminopyridine-like","x11025",-6.4660786666666699,-6.3951954841613796,-6.1488199234008798]
[953,"COc1cnc(C#N)nc1","MAK-UNK-ed378e62-6","MAK-UNK-ed378e62-6",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.3303616666666596,-6.5588879585266104,-6.3658342361450204]
[954,"N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1","BEN-DND-61647d40-8","BEN-DND-61647d40-8",null,0,null,-15.414861500000001,-8.4849549999999994,null,null,1,0.95,null,256.1877326,false,false,"3-aminopyridine-like",null,-6.5700703333333204,-6.7661199569702104,-6.5772323608398402]
[955,"O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1","BEN-DND-61647d40-12","BEN-DND-61647d40-12",null,55.07,29.429969516724402,null,null,99.5,{"$nulls":4},286.33252920000001,false,false,"3-aminopyridine-like",null,-5.1625743333333203,-5.2754077911376998,-5.9177308082580602]
[956,"O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1","BEN-DND-61647d40-14","BEN-DND-61647d40-14",null,0,null,-4.2771705000000004,-9.7805215000000008,null,null,1,0.64,null,122.1234309,false,false,"3-aminopyridine-like",null,-6.3015773333333298,-6.2291207313537598,-6.4808545112609899]
[957,"O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O","BEN-DND-61647d40-18","BEN-DND-61647d40-18",null,6.625,null,-1.541334,23.344139999999999,null,null,1.01,0.98,null,273.74420320000002,false,false,"3-aminopyridine-like",null,-6.64299966666667,-6.6844034194946298,-6.7827873229980504]
[958,"Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C","JAN-GHE-5a013bed-1","JAN-GHE-5a013bed-1",null,28.659433152450699,73.356314060234297,39.572769999999998,70.405074999999997,14.162565202838699,4.8488580776815704,1,1.01,null,147.59199229999999,false,false,"3-aminopyridine-like",null,-6.1488633333333196,-6.1338062286376998,-6.1318225860595703]
[959,"O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21","JAN-GHE-5a013bed-2","JAN-GHE-5a013bed-2",null,45.2787496881907,4.2651979935473001,74.187139999999999,87.707229999999996,8.3034680241584304,5.0807404824210902,1,1,99,352.18416680000001,false,false,"3-aminopyridine-like","x10466",-5.1160596666666498,-5.2130384445190403,-5.9177308082580602]
[960,"O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O","JAN-GHE-5a013bed-3","JAN-GHE-5a013bed-3",null,0,99,70.860699999999994,87.043800000000005,8.6454641739074507,5.0632116845467996,1,1,99,231.17351360000001,false,false,"3-aminopyridine-like",null,-6.0156363333333296,-5.9893889427185103,-6.3898959159851101]
[961,"O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O","JAN-GHE-5a013bed-4","JAN-GHE-5a013bed-4",null,7.9349999999999996,null,0.40514250000000002,0.78664523500000005,null,null,1,1.01,null,130.9616249,false,false,"3-aminopyridine-like","x10604",-6.7025486666666696,-6.8306760787963903,-6.7183537483215297]
[962,"O=C(Cc1cccc(Cl)c1)Nn1cnnc1","JAN-GHE-5a013bed-5","JAN-GHE-5a013bed-5",null,0,null,-9.8833900000000003,-21.628233999999999,null,null,1,1,null,111.7143682,false,false,"3-aminopyridine-like",null,-6.0322053333333301,-6.1056942939758301,-6.0753893852233896]
[963,"O=C(Cc1cccc(Cl)c1)Nc1cnns1","JAN-GHE-5a013bed-6","JAN-GHE-5a013bed-6",null,48.663734816489097,null,4.1201534999999998,3.342711,null,null,0.99,0.99,null,0,false,false,"3-aminopyridine-like",null,-5.9276329999999904,-6.0157713890075701,-5.86399126052856]
[964,"O=C(Cc1cccc(Cl)c1)Nc1nncs1","JAN-GHE-5a013bed-7","JAN-GHE-5a013bed-7",null,0,null,-9.9446879999999993,-3.0489999999999999,null,null,1,0.78,null,0,false,false,"3-aminopyridine-like",null,-6.1116423333333296,-6.2721757888793901,-6.2393546104431197]
[965,"O=C(Cc1cccc(Cl)c1)Nc1cnccn1","JAN-GHE-5a013bed-8","JAN-GHE-5a013bed-8",null,0,null,3.7111624999999999,13.31442,null,null,1.01,1,null,0,false,false,"3-aminopyridine-like",null,-6.6375693333333299,-6.6730680465698198,-6.5138530731201199]
[966,"O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1","JAN-GHE-5a013bed-11","JAN-GHE-5a013bed-11",null,27.162015770165599,null,23.335045000000001,49.133814999999998,45.286709431222597,4.3440292343574498,1,1,99,0,false,false,"3-aminopyridine-like",null,-6.3765923333333303,-6.4563803672790501,-6.3658342361450204]
[967,"Cc1ccncc1NC(=O)Cc1cncc(C#N)c1","TRY-UNI-2eddb1ff-1","TRY-UNI-2eddb1ff-1",null,22.867788855000001,null,35.51632,42.149045000000001,null,null,1.01,1,null,234.22161759944601,false,false,"3-aminopyridine-like","x10314",-6.5720580000000002,-6.78352975845337,-6.5772323608398402]
[968,"Cc1ccncc1NC(=O)Cc1cncc(Cl)c1","TRY-UNI-2eddb1ff-2","TRY-UNI-2eddb1ff-2",null,71.44,99,28.841384999999999,46.011229999999998,46.436048099279198,4.3331447476265197,1,1.01,99,76.788279579999994,false,false,"3-aminopyridine-like","x10723",-6.6087503333333304,-6.6941013336181596,-6.4507527351379403]
[969,"Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1","TRY-UNI-2eddb1ff-3","TRY-UNI-2eddb1ff-3",null,15.079633318480401,null,-18.850110000000001,-5.6414099999999996,null,null,0.98,0.95,null,172.23649950000001,false,false,"3-aminopyridine-like","x10900",-6.4313736666666701,-6.5181307792663601,-6.57138919830322]
[970,"Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1","TRY-UNI-2eddb1ff-6","TRY-UNI-2eddb1ff-6",null,null,8.6306244864948098,null,null,11.5701415774751,4.9366613267924198,null,null,null,196.5284365,false,false,"3-aminopyridine-like",null,-7.0624216666666602,-7.08709764480591,-7.0939683914184597]
[971,"Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1","TRY-UNI-2eddb1ff-7","TRY-UNI-2eddb1ff-7",null,87.191315834999997,0.94074877775416499,94.470299999999995,97.005619999999993,3.6098563119232998,5.4425100845710102,0.99,1,99,304.01675388721901,false,false,"3-aminopyridine-like","x10789",-6.5879830000000004,-6.7661199569702104,-6.5772323608398402]
[972,"Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1","TRY-UNI-2eddb1ff-8","TRY-UNI-2eddb1ff-8",null,null,88.092330018010998,null,null,77.134841185110204,4.1127494103203697,{"$nulls":4},false,false,"3-aminopyridine-like","x11641",-6.1745239999999901,-6.44201707839966,-6.1613335609436]
[973,"Cc1ccncc1NC(=O)Cc1cccc(F)c1","ALP-POS-95b75b4d-1","ALP-POS-95b75b4d-1",null,40.854543704999998,null,39.635150000000003,65.251459999999994,95.833078428415703,4.0184845608656303,1.01,1,99,345.40920716112498,false,false,"3-aminopyridine-like","x10417",-5.4626549999999803,-5.5689821243286097,-5.6829943656921396]
[974,"Cc1ccncc1NC(=O)Cc1cccc(O)c1","ALP-POS-95b75b4d-2","ALP-POS-95b75b4d-2",null,1.0435961075,null,-7.019247,6.4599080000000004,null,null,1,1,null,292.22755681204097,false,false,"3-aminopyridine-like","x10359",-6.3013573333333301,-6.2910523414611799,-6.35520362854004]
[975,"Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1","ALP-POS-95b75b4d-4","ALP-POS-95b75b4d-4",null,23.365588100624102,null,7.4070475,19.832635,null,null,0.99,1,null,320.6408773,false,false,"3-aminopyridine-like","x10566",-5.24113266666666,-5.3399124145507804,-5.9673991203308097]
[976,"O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1","ALP-POS-95b75b4d-5","ALP-POS-95b75b4d-5",null,null,7.3979740677662802,null,null,7.1736359117103996,5.1442606691358899,null,null,null,225.88440990000001,false,false,"3-aminopyridine-like","x11543",-5.1035503333333203,-5.2130384445190403,-5.9177308082580602]
[977,"O=C(Cc1cccc(Cl)c1)Nc1cnccc1O","ALP-POS-95b75b4d-6","ALP-POS-95b75b4d-6",null,0,null,1.3455E-2,-2.0596890000000001,null,null,1,1,null,40.516187700000003,false,false,"3-aminopyridine-like",null,-6.3687246666666599,-6.44958591461182,-6.3024549484252903]
[978,"CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1","JAN-GHE-83b26c96-1","JAN-GHE-83b26c96-1",null,0,null,2.5355650500000002,1.1459735,null,null,0.99,1,null,76.538061470212497,false,false,"3-aminopyridine-like","x10329",-6.2880046666666498,-6.19460105895996,-6.4162273406982404]
[979,"CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1","JAN-GHE-83b26c96-2","JAN-GHE-83b26c96-2",null,21.545250814999999,null,14.44519,44.615304999999999,null,null,1,1,null,139.655241119811,false,false,"3-aminopyridine-like","x11372",-6.5749320000000004,-6.7661199569702104,-6.5772323608398402]
[980,"CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1","JAN-GHE-83b26c96-3","JAN-GHE-83b26c96-3",null,4.0260285285000004,null,11.2887,38.868180000000002,null,null,1.01,1,null,94.104609863232696,false,false,"3-aminopyridine-like","x10377",-5.5636119999999902,-5.55533647537231,-5.9673991203308097]
[981,"CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1","JAN-GHE-83b26c96-6","JAN-GHE-83b26c96-6",null,1.6045005225,null,6.4284515000000004,18.962064999999999,null,null,1.01,1,null,163.621743469119,false,false,"3-aminopyridine-like",null,-5.2658079999999901,-5.3408641815185502,-5.9673991203308097]
[982,"Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C","JAN-GHE-83b26c96-7","JAN-GHE-83b26c96-7",null,46.548531701426,null,3.5181045000000002,20.623595000000002,null,null,1,0.99,null,115.56188659999999,false,false,"3-aminopyridine-like",null,-5.4675523333333098,-5.6494221687316903,-5.7149763107299796]
[983,"CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1","JAN-GHE-83b26c96-8","JAN-GHE-83b26c96-8",null,78.318200805000004,5.4793718381360597,77.852725000000007,90.649270000000001,17.310345612231899,4.7616942610681798,1,0.99,99,315.81190382999199,false,false,"3-aminopyridine-like","x10423",-4.7986530000000096,-4.9164705276489302,-4.79520463943481]
[984,"Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C","JAN-GHE-83b26c96-9","JAN-GHE-83b26c96-9",null,15.0033608685,null,21.338915,42.4666,null,null,0.99,0.99,null,133.93079615536899,false,false,"3-aminopyridine-like","x10327",-4.65286166666667,-4.9164705276489302,-4.79520463943481]
[985,"Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C","JAN-GHE-83b26c96-10","JAN-GHE-83b26c96-10",null,16.76067445,null,16.217575,38.988990000000001,null,null,1,1,null,0,false,false,"3-aminopyridine-like","x10395",-5.3368033333333198,-5.4506578445434597,-5.9673991203308097]
[986,"Cc1ccc(CC(=O)Nc2cnccc2C)cc1","JAN-GHE-83b26c96-11","JAN-GHE-83b26c96-11",null,5.5606910329495296,null,6.3198829999999999,3.2672500499999999,{"$nulls":5},246.633538235933,false,false,"3-aminopyridine-like","x10248",-5.4017379999999804,-5.5359001159668004,-5.9673991203308097]
[987,"Cc1ccncc1NC(=O)Cc1cccc(Br)c1","JAN-GHE-83b26c96-12","JAN-GHE-83b26c96-12",null,98.338619779427205,15.942976151608301,56.185090000000002,77.679955000000007,20.593944072484199,4.6862604710175804,1.01,1,null,398.89457907617702,false,false,"3-aminopyridine-like","x11368",-5.47549499999998,-5.6039581298828098,-5.9673991203308097]
[988,"Cc1ccncc1NC(=O)Cc1cccc(I)c1","JAN-GHE-83b26c96-13","JAN-GHE-83b26c96-13",null,64.324507133507396,69.091894221808005,17.412739999999999,39.673875000000002,null,null,1,1,null,369.30141279999998,false,false,"3-aminopyridine-like","x10565",-5.2637093333333196,-5.3399124145507804,-5.9673991203308097]
[989,"Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1","JAN-GHE-83b26c96-14","JAN-GHE-83b26c96-14",null,49.315057451583002,null,23.988544999999998,49.125045,{"$nulls":5},176.72863641433599,false,false,"3-aminopyridine-like","x10247",-5.2413989999999897,-5.3408641815185502,-5.9673991203308097]
[990,"Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1","JAN-GHE-83b26c96-15","JAN-GHE-83b26c96-15",null,0,null,5.9736554999999996,15.100115000000001,null,null,1,1,null,0,false,false,"3-aminopyridine-like","x11041",-5.2657743333333196,-5.3399124145507804,-5.9673991203308097]
[991,"CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1","JAN-GHE-83b26c96-16","JAN-GHE-83b26c96-16",null,36.231942916967498,null,2.2791980000000001,3.24693005,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-4.6988926666666702,-4.9164705276489302,-4.79520463943481]
[992,"Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1","JAN-GHE-83b26c96-17","JAN-GHE-83b26c96-17",null,19.030979474714801,null,4.2951344999999996,9.7716375000000006,null,null,1,0.99,null,0,false,false,null,null,-5.7459299999999898,-5.8434357643127397,-6.1225609779357901]
[993,"O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1","JAN-GHE-83b26c96-18","JAN-GHE-83b26c96-18",null,69.556218817195401,57.848423137420198,18.107195000000001,33.925114999999998,null,null,0.85,0.91,null,0,false,false,"3-aminopyridine-like",null,-6.6051066666666598,-6.7428283691406197,-6.5138530731201199]
[994,"Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1","JAN-GHE-83b26c96-20","JAN-GHE-83b26c96-20",null,43.303324330000002,null,38.411715000000001,61.618515000000002,99.5,null,1.01,1,99,297.84723962766498,false,false,"3-aminopyridine-like","x10392",-5.1111409999999902,-5.2264232635498002,-5.9177308082580602]
[995,"Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1","JAN-GHE-83b26c96-21","JAN-GHE-83b26c96-21",null,15.16,null,1.9165795000000001,3.0520025,null,null,1,1,null,139.583619,false,false,null,"x10606",-5.7880283333333198,-6.0445351600646999,-6.0019245147705096]
[996,"Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1","JAN-GHE-83b26c96-22","JAN-GHE-83b26c96-22",null,66.914036890000006,24.522808858116999,49.325524999999999,67.954160000000002,96.938320248358195,4.0135045100226803,1,1,99,268.055549685779,false,false,"3-aminopyridine-like","x10422",-4.7236270000000102,-4.9164705276489302,-4.72131299972534]
[997,"Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1","JAN-GHE-83b26c96-23","JAN-GHE-83b26c96-23",null,15.502346914,null,17.549795,35.264575000000001,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x10396",-5.4375459999999798,-5.5555973052978498,-5.6829943656921396]
[998,"Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1","JAN-GHE-83b26c96-24","JAN-GHE-83b26c96-24",null,0.63118755199999999,null,1.7255229999999999,13.760313,null,null,1,0.99,null,0,false,false,null,null,-4.7770489999999999,-4.9298553466796902,-4.79520463943481]
[999,"Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1","JAN-GHE-83b26c96-25","JAN-GHE-83b26c96-25",null,22.8729917950463,null,3.5757685000000001,5.2507035000000002,null,null,1,0.99,null,0,false,false,null,null,-4.7455826666666701,-4.9164705276489302,-4.79520463943481]
[1000,"Cc1ccncc1Cn1ccccc1=O","JAN-GHE-d851b096-6","JAN-GHE-d851b096-6",null,6.5039195007062798,null,3.6153274999999998,7.0225964999999997,null,null,1,1,null,0,false,false,null,null,-5.7482073333333199,-5.7368927001953098,-5.9673991203308097]
[1001,"N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1","MAT-POS-4e253971-1","MAT-POS-4e253971-1",10.3525579087545,10.1704236081767,null,null,5.5478500000000004,null,null,0.91,0.92,null,null,false,false,null,null,-4.7576633333333396,-4.9298553466796902,-4.79520463943481]
[1002,"C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1","MAT-POS-4e253971-2","MAT-POS-4e253971-2",0,0,null,null,37.903700000000001,null,null,0.86,0.75,null,null,true,false,null,null,-4.66658666666667,-4.9164705276489302,-4.79520463943481]
[1003,"COc1ccc2nc(C)cc(C(=O)NN)c2c1","MAT-POS-4e253971-3","MAT-POS-4e253971-3",0,0,null,null,22.151769999999999,null,null,1,1,null,null,false,false,null,null,-6.5317239999999899,-6.8013553619384801,-6.55002737045288]
[1004,"CS(=O)(=O)c1ccc(N2CCNCC2)cc1","AAR-POS-5507155c-1","AAR-POS-5507155c-1",null,null,83.776038495315902,-2.5168010000000001,5.0470819999999996,99.5,{"$nulls":4},0,false,false,null,"x2193",-6.2990476666666604,-6.3881454467773402,-6.1613335609436]
[1005,"Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1","AAR-POS-0daf6b7e-23","AAR-POS-0daf6b7e-23",null,null,99,{"$nulls":7},7,false,false,null,"x1187",-6.5099063333333298,-6.4347729682922399,-6.2119202613830602]
[1006,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-d1c9908a-1","LON-WEI-d1c9908a-1",0,10.115,null,null,-13.512980000000001,null,null,1,1,null,null,true,false,"Ugi",null,-5.05353433333332,-5.0969600677490199,-5.4096655845642099]
[1007,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-d1c9908a-2","LON-WEI-d1c9908a-2",0,-0.67,null,null,-9.8078059999999994,null,null,0.95,0.56000000000000005,null,null,true,false,"Ugi",null,-4.69135900000001,-4.9164705276489302,-4.72131299972534]
[1008,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-d1c9908a-3","LON-WEI-d1c9908a-3",0,-2.25,null,null,22.448979999999999,99.03,null,0.97,0.56999999999999995,null,null,true,false,"Ugi",null,-4.7936736666666704,-4.9298553466796902,-4.79520463943481]
[1009,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-d1c9908a-4","LON-WEI-d1c9908a-4",0,0,null,null,6.082821,null,null,1,0.52,null,null,true,false,"Ugi",null,-4.6908906666666796,-4.9164705276489302,-4.72131299972534]
[1010,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-d1c9908a-5","LON-WEI-d1c9908a-5",0,0,null,null,12.60155,null,null,0.96,0.62,null,null,true,false,"Ugi",null,-4.7466043333333401,-4.9164705276489302,-4.79520463943481]
[1011,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1","LON-WEI-d1c9908a-6","LON-WEI-d1c9908a-6",4.53,47.21,null,null,21.022390000000001,99.03,null,0.86,0.65,null,null,true,false,"Ugi",null,-4.8069370000000102,-4.9788398742675799,-4.79520463943481]
[1012,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-d1c9908a-7","LON-WEI-d1c9908a-7",0,0,null,null,12.046760000000001,null,null,0.95,0.71,null,null,true,false,"Ugi",null,-4.65668533333334,-4.9164705276489302,-4.79520463943481]
[1013,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-d1c9908a-8","LON-WEI-d1c9908a-8",0,20.395,null,null,20.94313,null,null,0.8,0.68,null,null,true,false,"Ugi",null,-4.7507106666666701,-4.9164705276489302,-4.79520463943481]
[1014,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1","LON-WEI-d1c9908a-9","LON-WEI-d1c9908a-9",0,0,null,null,-14.820690000000001,null,null,1,0.98,null,null,true,false,"Ugi",null,-4.7929510000000102,-4.9298553466796902,-4.79520463943481]
[1015,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-d1c9908a-10","LON-WEI-d1c9908a-10",0,0,null,null,-3.744799,null,null,0.98,0.69,null,null,true,false,"Ugi",null,-4.7665523333333404,-4.9788398742675799,-4.79520463943481]
[1016,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1","LON-WEI-d1c9908a-11","LON-WEI-d1c9908a-11",2.5099999999999998,67.75,19.4305924167973,null,47.057659999999998,82.414268389273502,4.0839975923528797,1,1.01,58.185864819812601,null,true,false,"Ugi",null,-4.77599700000001,-4.9298553466796902,-4.79520463943481]
[1017,"C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1","LON-WEI-d1c9908a-12","LON-WEI-d1c9908a-12",0,8.0250000000000004,null,null,-11.472160000000001,null,null,1,1,null,null,true,false,"Ugi",null,-4.6803666666666697,-4.9164705276489302,-4.79520463943481]
[1018,"C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1","LON-WEI-d1c9908a-13","LON-WEI-d1c9908a-13",0,1.04,null,null,34.654249999999998,null,null,1,1,null,null,true,false,"Ugi",null,-4.6893043333333404,-4.9164705276489302,-4.72131299972534]
[1019,"CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cn1nnc2ccccc21","AAR-POS-8a4e0f60-1","AAR-POS-8a4e0f60-1",null,0,null,3.3706044500000001,15.572044500000001,{"$nulls":5},254.42700707846799,false,false,null,null,-4.9629489999999903,-5.0345907211303702,-5.4096655845642099]
[1020,"CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cc1noc2ccccc12","AAR-POS-8a4e0f60-2","AAR-POS-8a4e0f60-2",0,null,null,-25.44106,-15.769590000000001,null,null,0.98,0.85,null,123.377554650997,false,false,null,null,-4.6965340000000104,-4.9164705276489302,-4.72131299972534]
[1021,"CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1","AAR-POS-8a4e0f60-4","AAR-POS-8a4e0f60-4",null,0,null,1.8210980999999999,1.313917,null,null,0.99,1,null,0,false,false,null,null,-6.3809466666666603,-6.4992446899414098,-6.5597043037414604]
[1022,"COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1","AAR-POS-8a4e0f60-6","AAR-POS-8a4e0f60-6",null,0,null,4.580565,17.34965,{"$nulls":5},0,false,false,null,null,-5.9360443333333199,-5.8476157188415501,-6.0408639907836896]
[1023,"CN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1","AAR-POS-8a4e0f60-7","AAR-POS-8a4e0f60-7",null,19.206494216027,null,30.197179999999999,59.367865000000002,37.832368521171503,4.4221364685545996,0.98,0.87,null,117.171587961482,false,false,"3-aminopyridine-like",null,-5.7435976666666502,-5.7368927001953098,-5.9673991203308097]
[1024,"CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21","AAR-POS-8a4e0f60-8","AAR-POS-8a4e0f60-8",0,null,null,2.4914520000000002,10.18225,null,null,0.56000000000000005,-0.05,null,0,false,false,null,null,-4.7825496666666698,-4.9298553466796902,-4.79520463943481]
[1025,"CN(C(=O)Cc1noc2ccccc12)c1ccc(NC(=O)OC(C)(C)C)cc1","AAR-POS-8a4e0f60-9","AAR-POS-8a4e0f60-9",0,null,null,-14.470330000000001,-11.945550000000001,null,null,0.98,0.7,null,0,false,false,"3-aminopyridine-like",null,-5.3441486666666496,-5.3839907646179199,-4.8686695098876998]
[1026,"O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1","AAR-POS-8a4e0f60-10","AAR-POS-8a4e0f60-10",0,null,null,-21.068180000000002,-19.271920000000001,null,null,0.99,0.99,null,64.721202377170798,false,false,null,null,-5.7419049999999903,-5.72316217422485,-5.98439645767212]
[1027,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1","LON-WEI-adc59df6-1","LON-WEI-adc59df6-1",0,0,null,5.6956639999999998,4.2428569999999999,null,null,0.99,0.98,null,null,true,false,"Ugi",null,-5.3226879999999799,-5.4083733558654803,-4.79520463943481]
[1028,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCC(=O)OCC)c1cccnc1","LON-WEI-adc59df6-2","LON-WEI-adc59df6-2",12.319996132888001,43.683379389046003,null,27.800879999999999,46.304189999999998,null,null,0.99,0.97,null,null,true,false,"Ugi",null,-6.3402846666666504,-6.19460105895996,-6.4162273406982404]
[1029,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC)c1cccnc1","LON-WEI-adc59df6-3","LON-WEI-adc59df6-3",57.3567436072573,100,16.978702014786698,42.088200000000001,69.706670000000003,35.708552992146402,4.4472277482462799,1.01,0.99,99,null,true,false,"Ugi",null,-5.6372279999999897,-5.5711369514465297,-6.0408639907836896]
[1030,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1","LON-WEI-adc59df6-4","LON-WEI-adc59df6-4",7.6750637678662601,30.7654443334551,null,2.8285680000000002,18.070080000000001,null,null,0.98,0.75,null,null,true,false,"Ugi",null,-4.7344439999999999,-4.9772796630859402,-4.79520463943481]
[1031,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1","LON-WEI-adc59df6-6","LON-WEI-adc59df6-6",0,6.9591338749981899,null,7.310613,22.161190000000001,null,null,1,0.98,null,null,true,false,"Ugi",null,-6.3412766666666496,-6.1533403396606401,-6.4162273406982404]
[1032,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCC(=O)OCC)c1cccnc1","LON-WEI-adc59df6-7","LON-WEI-adc59df6-7",0,14.608972361406099,null,6.1579949999999997,30.89273,null,null,0.99,0.96,null,null,true,false,"Ugi",null,-5.8592729999999804,-5.7905545234680202,-5.9673991203308097]
[1033,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1","LON-WEI-adc59df6-8","LON-WEI-adc59df6-8",0,18.563245965745899,null,13.343389999999999,17.809069999999998,null,null,0.99,1,null,null,true,false,"Ugi",null,-5.1556003333333198,-5.26110935211182,-4.79520463943481]
[1034,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCSC)c1cccnc1","LON-WEI-adc59df6-10","LON-WEI-adc59df6-10",69.971607436392205,100,13.688926718649499,50.252830000000003,75.643029999999996,25.468075026835098,4.5940038794108196,1,1,99,null,true,false,"Ugi",null,-5.5702446666666496,-5.51407670974731,-5.9673991203308097]
[1035,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1","LON-WEI-adc59df6-14","LON-WEI-adc59df6-14",0,51.9434354019522,null,6.161206,11.98804,null,null,1,1,null,null,true,false,"Ugi",null,-5.7134419999999801,-5.7096600532531703,-5.9911956787109402]
[1036,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1C)c1cccnc1","LON-WEI-adc59df6-16","LON-WEI-adc59df6-16",null,1.370825841,null,5.6117154999999999,13.863865000000001,null,null,0.96,0.91,null,null,true,false,"Ugi",null,-4.7203313333333403,-4.9164705276489302,-4.79520463943481]
[1037,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCSC)c1cccnc1","LON-WEI-adc59df6-17","LON-WEI-adc59df6-17",55.966869685050597,63.863983835228801,65.427023067102695,38.456969999999998,68.917590000000004,20.1619451628661,4.6954675708005604,1,0.99,99,null,true,false,"Ugi",null,-6.3231763333333202,-6.1059322357177699,-6.4162273406982404]
[1038,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1OC)c1cccnc1","LON-WEI-adc59df6-18","LON-WEI-adc59df6-18",0,25.420373519205,null,26.266190000000002,44.234360000000002,null,null,0.97,0.95,null,null,true,false,"Ugi",null,-4.7904990000000103,-4.9298553466796902,-4.79520463943481]
[1039,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1","LON-WEI-adc59df6-19","LON-WEI-adc59df6-19",1.1042917612776399,29.432899673344401,null,25.707540000000002,41.257080000000002,null,null,1,0.99,null,null,true,false,"Ugi",null,-5.68397966666664,-5.6493773460388201,-5.9177308082580602]
[1040,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)C)c1cccnc1","LON-WEI-adc59df6-21","LON-WEI-adc59df6-21",0,0,null,-1.730531,0.41578779999999999,null,null,1,1,null,null,true,false,"Ugi",null,-5.2210819999999796,-5.2779769897460902,-5.9177308082580602]
[1041,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(F)cc1)c1cccnc1","LON-WEI-adc59df6-23","LON-WEI-adc59df6-23",79.303898480376105,100,10.506536165697201,51.164659999999998,76.377489999999995,23.334775037922501,4.6319963816337602,0.98,0.66,99,null,true,false,"Ugi",null,-4.9277896666666603,-4.9955587387084996,-5.4096655845642099]
[1042,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCOC)c1cccnc1","LON-WEI-adc59df6-26","LON-WEI-adc59df6-26",25.748034813032799,70.278969681148098,null,35.657299999999999,52.707929999999998,55.777989342219399,4.2535371450236701,1,1,99,null,true,false,"Ugi",null,-5.1460956666666497,-5.1550922393798801,-5.4096655845642099]
[1043,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCOC)c1cccnc1","LON-WEI-adc59df6-27","LON-WEI-adc59df6-27",12.247849892966601,39.536458960840299,null,3.3486910000000001,19.378139999999998,null,null,0.99,0.98,null,null,true,false,"Ugi",null,-5.6148566666666602,-5.6123976707458496,-6.0408639907836896]
[1044,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1","LON-WEI-adc59df6-28","LON-WEI-adc59df6-28",18.1710485789818,61.301838207571002,null,41.221319999999999,59.266449999999999,49.861575550240303,4.3022340025678103,1,0.96,99,null,true,false,"Ugi",null,-4.7936570000000103,-4.9298553466796902,-4.79520463943481]
[1045,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC)c1cccnc1","LON-WEI-adc59df6-30","LON-WEI-adc59df6-30",52.564326801840501,100,19.3910794055449,56.966270000000002,50.158580000000001,45.490007175617002,4.3420839946642102,0.99,1,99,null,true,false,"Ugi",null,-5.4772139999999903,-5.4191541671752903,-5.9673991203308097]
[1046,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)CC)c1cccnc1","LON-WEI-adc59df6-31","LON-WEI-adc59df6-31",3.7069069310050899,23.884940762239601,null,16.772349999999999,32.501249999999999,null,null,1,1,null,null,true,false,"Ugi",null,-5.3830589999999896,-5.3070750236511204,-5.4831304550170898]
[1047,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCCO1)c1cccnc1","LON-WEI-adc59df6-32","LON-WEI-adc59df6-32",0,25.6290118676384,null,70.845839999999995,44.10689,90.500451568819699,4.0433492537963698,1,0.99,99,null,true,false,"Ugi",null,-5.3381283333333096,-5.3501272201538104,-5.4096655845642099]
[1048,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1","LON-WEI-adc59df6-35","LON-WEI-adc59df6-35",0,1.6767437114194299,null,-10.46988,-12.77713,null,null,1.01,1,null,null,true,false,"Ugi",null,-4.8298033333333397,-5.0396490097045898,-4.79520463943481]
[1049,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)nc1)c1cccnc1","LON-WEI-adc59df6-37","LON-WEI-adc59df6-37",0,0,null,1.0755619999999999,13.399290000000001,null,null,1,1,null,null,true,false,"Ugi",null,-4.8264513333333303,-5.0396490097045898,-4.79520463943481]
[1050,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1","LON-WEI-adc59df6-39","LON-WEI-adc59df6-39",0.84095478478319996,31.088691079013199,null,9.005827,0.66768839999999996,null,null,0.99,1,null,null,true,false,"Ugi",null,-5.9762906666666504,-5.7538800239562997,-5.9911956787109402]
[1051,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1","LON-WEI-adc59df6-40","LON-WEI-adc59df6-40",69.1318397623359,100,14.3148378569011,42.312939999999998,66.592820000000003,33.324066165790398,4.4772420118984,0.99,0.89,99,null,true,false,"Ugi",null,-4.9356336666666598,-5.0977811813354501,-4.79520463943481]
[1052,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1)c1cccnc1","LON-WEI-adc59df6-41","LON-WEI-adc59df6-41",8.5499016935313303,31.913662900044201,null,16.96499,35.96716,null,null,0.98,0.86,null,null,true,false,"Ugi",null,-4.8090696666666704,-4.9788398742675799,-4.79520463943481]
[1053,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1","LON-WEI-adc59df6-43","LON-WEI-adc59df6-43",null,100,62.055962547490097,41.057630000000003,60.383215,36.068067636158503,4.4428771245913596,null,null,72.526949413930097,null,true,false,"Ugi",null,-5.0168516666666596,-5.2063341140747097,-4.79520463943481]
[1054,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1","LON-WEI-adc59df6-44","LON-WEI-adc59df6-44",8.6698719586667998,33.304028462348001,null,25.405740000000002,32.950420000000001,null,null,1.01,1,null,null,true,false,"Ugi",null,-5.2712859999999804,-5.3335399627685502,-5.9177308082580602]
[1055,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1OC)c1cccnc1","LON-WEI-adc59df6-45","LON-WEI-adc59df6-45",5.0293563187595298,45.873307439180003,null,48.914000000000001,41.627339999999997,6.4744077705757297,5.1887999513755201,0.98,0.84,null,null,true,false,"Ugi",null,-4.7487080000000104,-4.9298553466796902,-4.79520463943481]
[1056,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1","LON-WEI-adc59df6-47","LON-WEI-adc59df6-47",91.822164116722007,100,3.3588243260752599,63.329749999999997,83.427670000000006,2.9583990960100901,5.5289432388910598,0.98,0.55000000000000004,99,null,true,false,"Ugi",null,-4.6939413333333402,-4.9164705276489302,-4.79520463943481]
[1057,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnc[nH]1","LON-WEI-adc59df6-49","LON-WEI-adc59df6-49",0,0,null,-20.15315,-23.560300000000002,null,null,0.99,0.89,null,null,true,false,"Ugi",null,-6.1773956666666496,-5.9857912063598597,-5.8584938049316397]
[1058,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12","LON-WEI-adc59df6-52","LON-WEI-adc59df6-52",0,0,null,-17.713069999999998,-17.45702,null,null,0.85,0.56000000000000005,null,null,true,false,"Ugi",null,-4.7514576666666697,-4.9298553466796902,-4.79520463943481]
[1059,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Cl)c1","LON-WEI-adc59df6-53","LON-WEI-adc59df6-53",0,13.4880624419675,null,34.584949999999999,19.56934,65.5840093517116,4.1832020371009397,0.99,0.86,99,null,true,false,"Ugi",null,-5.00025899999999,-5.0753660202026403,-4.79520463943481]
[1060,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1","LON-WEI-adc59df6-54","LON-WEI-adc59df6-54",0,0,null,14.56664,-13.848459999999999,null,null,0.99,0.97,null,null,true,false,"Ugi",null,-5.4940776666666498,-5.4988079071044904,-5.9673991203308097]
[1061,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1C","LON-WEI-adc59df6-55","LON-WEI-adc59df6-55",12.885062303734101,35.272466778764098,null,-4.3247229999999997,7.8392689999999998,null,null,0.98,0.92,null,null,true,false,"Ugi",null,-5.6168966666666602,-5.6123976707458496,-6.0408639907836896]
[1062,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1C","LON-WEI-adc59df6-56","LON-WEI-adc59df6-56",0,0,null,-1.3356239999999999,2.2397909999999999,null,null,0.99,0.99,null,null,true,false,"Ugi",null,-4.7800466666666699,-4.9298553466796902,-4.79520463943481]
[1063,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OCC)c1","LON-WEI-adc59df6-57","LON-WEI-adc59df6-57",-0.81577029922856803,14.9557070934443,null,-1.871799,2.5857749999999999,null,null,0.99,0.89,null,null,true,false,"Ugi",null,-5.03285133333332,-5.0969600677490199,-5.4096655845642099]
[1064,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1","LON-WEI-adc59df6-58","LON-WEI-adc59df6-58",7.4075837683920995E-2,8.4664172438448002,null,-13.449339999999999,-6.8711209999999996,null,null,1,0.99,null,null,true,false,"Ugi",null,-5.4934776666666503,-5.45957231521606,-5.9911956787109402]
[1065,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1C","LON-WEI-adc59df6-59","LON-WEI-adc59df6-59",8.1001104508035802,38.977389581423097,null,8.6012869999999992,28.625620000000001,null,null,0.99,0.95,null,null,true,false,"Ugi",null,-4.8040456666666698,-4.9788398742675799,-4.79520463943481]
[1066,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(C(C)(F)F)c1","LON-WEI-adc59df6-60","LON-WEI-adc59df6-60",0,0,null,-11.48123,-15.47823,null,null,0.99,0.96,null,null,true,false,"Ugi",null,-5.0898199999999898,-5.1577692031860396,-5.4096655845642099]
[1067,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1C","LON-WEI-adc59df6-61","LON-WEI-adc59df6-61",0,0,null,-13.985519999999999,-12.48577,null,null,0.99,1,null,null,true,false,"Ugi",null,-5.15560333333333,-5.1889557838439897,-4.8686695098876998]
[1068,"C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@@H]1c1ccccc1","LON-WEI-adc59df6-62","LON-WEI-adc59df6-62",0,null,null,-14.37401,-6.4644380000000004,null,null,0.97,0.88,null,null,true,false,"Ugi",null,-5.73854933333332,-5.7503714561462402,-5.9673991203308097]
[1069,"C=CC(=O)N(C(C)COc1cccc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-66","LON-WEI-adc59df6-66",null,0,null,-1.5178524149999999,-5.5432499999999996,{"$nulls":6},true,false,"Ugi",null,-5.31798333333332,-5.36102199554443,-5.9673991203308097]
[1070,"C=CC(=O)N(C1CCCC(C(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-67","LON-WEI-adc59df6-67",0,null,null,-1.0755619999999999,8.2398819999999997,null,null,0.99,0.95,null,null,true,false,"Ugi",null,-5.5513359999999796,-5.5544548034668004,-5.9177308082580602]
[1071,"C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-68","LON-WEI-adc59df6-68",0,null,null,5.3778110000000003,10.52216,null,null,0.84,0.93,null,null,true,false,"Ugi",null,-6.1594129999999803,-5.9647550582885698,-6.3665590286254901]
[1072,"C=CC(=O)N(C(CO)CC#CC)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-72","LON-WEI-adc59df6-72",null,0,null,-4.0620099999999999,-4.3028025000000003,{"$nulls":6},true,false,"Ugi",null,-6.2477893333333201,-6.4310107231140101,-6.35520362854004]
[1073,"C=CC(=O)N(c1ccc(CC)c(I)c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-73","LON-WEI-adc59df6-73",null,9.3841878889999997,null,15.189959999999999,20.708639999999999,null,null,0.95,0.93,null,null,true,false,"Ugi",null,-5.5725983333333202,-5.51407670974731,-5.9673991203308097]
[1074,"C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-78","LON-WEI-adc59df6-78",null,null,99,1.4775286999999999,3.2985055000000001,{"$nulls":6},true,false,"Ugi",null,-6.5535506666666601,-6.3703279495239302,-6.4793276786804199]
[1075,"C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-83","LON-WEI-adc59df6-83",0,null,null,-11.86971,4.282311,null,null,1.01,1.01,null,null,true,false,"Ugi",null,-5.5132923333333101,-5.4315710067748997,-5.4096655845642099]
[1076,"C#CCOc1ccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)cc1","LON-WEI-adc59df6-87","LON-WEI-adc59df6-87",0,null,null,-13.37871,-14.79537,null,null,1,1,null,null,true,false,"Ugi",null,-6.2233049999999803,-6.0417757034301802,-6.3665590286254901]
[1077,"C=CC(=O)N(C1COC2(CCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-89","LON-WEI-adc59df6-89",0,null,null,12.58568,13.447850000000001,null,null,0.97,0.96,null,null,true,false,"Ugi",null,-6.7536633333333302,-6.5069031715393102,-6.76525926589966]
[1078,"C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-92","LON-WEI-adc59df6-92",0,null,null,5.2172790000000004,6.3491099999999996,null,null,0.98,0.99,null,null,true,false,"Ugi",null,-5.9645796666666504,-5.8888754844665501,-6.0408639907836896]
[1079,"C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-93","LON-WEI-adc59df6-93",null,0,null,-2.1822499999999998,1.3401265,{"$nulls":6},true,false,"Ugi",null,-6.33908733333333,-6.3070316314697301,-6.35520362854004]
[1080,"C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-94","LON-WEI-adc59df6-94",0,null,null,-5.5993449999999996,6.9378900000000003,null,null,1,0.97,null,null,true,false,"Ugi",null,-5.7616213333333102,-5.6956319808959996,-5.9673991203308097]
[1081,"C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-95","LON-WEI-adc59df6-95",0,null,null,-18.515720000000002,-17.253679999999999,null,null,0.97,0.93,null,null,true,false,"Ugi",null,-5.1667623333333204,-5.2754077911376998,-5.9177308082580602]
[1082,"C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-96","LON-WEI-adc59df6-96",null,0,null,-5.0829145000000002,-7.6254295000000001,{"$nulls":6},true,false,"Ugi",null,-6.3256419999999904,-6.3306288719177202,-6.35520362854004]
[1083,"C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC12CC(C)(C)C2","LON-WEI-adc59df6-99","LON-WEI-adc59df6-99",null,3.5441602434999999,null,13.02092,15.54313,null,null,1,0.99,null,null,true,false,"Ugi",null,-5.8430256666666498,-5.8318152427673304,-5.9673991203308097]
[1084,"C=CC(=O)N(c1cc(C)cc(N)c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-101","LON-WEI-adc59df6-101",0,0,null,-15.141349999999999,-19.4267,null,null,0.99,0.98,null,null,true,false,"Ugi",null,-6.1491989999999799,-5.8892784118652299,-5.8584938049316397]
[1085,"C=CC(=O)N(c1ccc2c(c1)C=CCCC2)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-102","LON-WEI-adc59df6-102",null,0,null,12.445304999999999,25.910955000000001,{"$nulls":6},true,false,"Ugi",null,-5.1086023333333204,-5.2004728317260698,-5.9177308082580602]
[1086,"C#Cc1cccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1","LON-WEI-adc59df6-103","LON-WEI-adc59df6-103",0,null,null,-3.8399179999999999,3.6965659999999998,null,null,1,1.01,null,null,true,false,"Ugi",null,-5.5723583333333204,-5.51407670974731,-5.9673991203308097]
[1087,"C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-adc59df6-104","LON-WEI-adc59df6-104",0,null,null,-17.552530000000001,-18.006340000000002,null,null,1.01,1,null,null,true,false,"Ugi",null,-5.0563053333333201,-5.1708602905273402,-5.9177308082580602]
[1088,"COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1","JOH-UNI-a5c0a47e-1","JOH-UNI-a5c0a47e-1",null,0,null,-3.4944929999999998,4.0966339999999999,null,null,0.97,0.79,null,0,false,false,null,null,-5.36619333333332,-5.4479513168334996,-5.9673991203308097]
[1089,"COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1","JOH-UNI-a5c0a47e-2","JOH-UNI-a5c0a47e-2",null,11.4946959873627,null,-46.216355,-5.1341064999999997,null,null,0.82,0.81,null,0,false,false,null,null,-6.33797533333333,-6.4560804367065403,-6.4507527351379403]
[1090,"O=C(CC(CS[Au])C(=O)O[Na])O[Na]","JOH-UNI-42710746-1","JOH-UNI-42710746-1",null,39.103206115843598,{"$nulls":9},false,false,null,null,-6.5565360000000004,-6.6941013336181596,-6.4507527351379403]
[1091,"CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32","MAR-UNI-c84db004-1","MAR-UNI-c84db004-1",null,0,{"$nulls":9},false,false,null,null,-5.6229629999999897,-5.6819286346435502,-6.0320262908935502]
[1092,"COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1","MAR-UNI-c84db004-2","MAR-UNI-c84db004-2",null,1.9763420442125701,{"$nulls":9},false,false,null,null,-5.2517859999999903,-5.2986526489257804,-5.9673991203308097]
[1093,"C[N+]1=C2C=C(NCCc3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1","MAR-UNI-c84db004-3","MAR-UNI-c84db004-3",null,2.7422457173470201,{"$nulls":9},false,false,null,null,-6.6402840000000003,-6.4147295951843297,-6.4963250160217303]
[1094,"C[N+]1=C2C=C(N/C=C/c3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1","MAR-UNI-c84db004-4","MAR-UNI-c84db004-4",null,8.9141403055544401,{"$nulls":9},false,false,null,null,-6.5499759999999903,-6.2192125320434597,-6.2706260681152299]
[1095,"COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1","MAR-UNI-c84db004-5","MAR-UNI-c84db004-5",null,7.5217300112134202,{"$nulls":9},false,false,null,null,-4.7807253333333302,-4.9647188186645499,-4.79520463943481]
[1096,"O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43","MAR-UNI-c84db004-6","MAR-UNI-c84db004-6",null,42.513805622208999,{"$nulls":9},false,false,null,null,-6.5916563333333302,-6.3948302268981898,-6.4332246780395499]
[1097,"COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1","MAR-UNI-c84db004-7","MAR-UNI-c84db004-7",null,10.6733870218865,{"$nulls":9},false,false,null,null,-4.7730489999999897,-4.9647188186645499,-4.79520463943481]
[1098,"C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O","MAR-UNI-c84db004-8","MAR-UNI-c84db004-8",null,2.3457667143904799,{"$nulls":9},false,false,null,null,-5.7492816666666604,-5.72316217422485,-5.98439645767212]
[1099,"O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12","MAR-UNI-c84db004-9","MAR-UNI-c84db004-9",null,35.9224913669307,{"$nulls":9},false,false,null,null,-4.7714523333333396,-4.9164705276489302,-4.79520463943481]
[1100,"C/C=C1\\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O","MAR-UNI-c84db004-10","MAR-UNI-c84db004-10",null,0,{"$nulls":9},false,false,null,null,-5.8357583333333203,-5.8197741508483896,-6.3164310455322301]
[1101,"CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O","MAR-UNI-c84db004-11","MAR-UNI-c84db004-11",null,10.188680420236601,{"$nulls":9},false,false,null,null,-5.5670693333333201,-5.6297760009765598,-5.9673991203308097]
[1102,"Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O","MAR-UNI-c84db004-12","MAR-UNI-c84db004-12",null,4.9985369003882001,{"$nulls":9},false,false,null,null,-6.4340156666666601,-6.1251096725463903,-6.7155909538268999]
[1103,"C[C@H]1O[C@H](C)C2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(=O)c9c(O)c1c2c(c3c47)c98)O[C@@H]6[C@@H](C)O[C@@H]5C","MAR-UNI-c84db004-13","MAR-UNI-c84db004-13",null,0,{"$nulls":9},false,false,null,null,-6.4520949999999999,-6.36244773864746,-6.1488199234008798]
[1104,"COc1cc2c(c3ccccc13)OC(C)(C)CC2Oc1cc2c(cc1C)C(=O)c1ccccc1C2=O","MAR-UNI-c84db004-14","MAR-UNI-c84db004-14",null,3.99920076992206,{"$nulls":9},false,false,null,null,-4.76800433333334,-4.9164705276489302,-4.79520463943481]
[1105,"CC(C)(O)CC1C2=C(Oc3c1c1c(c4ccccc34)OC(C)(C)C=C1)C(=O)c1ccccc1C2=O","MAR-UNI-c84db004-15","MAR-UNI-c84db004-15",null,3.9194636231197602,{"$nulls":9},false,false,null,null,-4.76132633333334,-4.9164705276489302,-4.79520463943481]
[1106,"Cc1cc(O)c2c(c1)C1(O)CC(C2=O)C2=C1C(=O)c1c(O)cccc1C2=O","MAR-UNI-c84db004-16","MAR-UNI-c84db004-16",null,81.058573565270905,58.155595611181198,{"$nulls":8},false,false,null,null,-6.2637139999999896,-6.4580645561218297,-6.2752995491027797]
[1107,"Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O","MAR-UNI-c84db004-17","MAR-UNI-c84db004-17",null,100,8.4137290705870598,{"$nulls":8},false,false,null,null,-6.4626903333333301,-6.4347729682922399,-6.2119202613830602]
[1108,"O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12","MAR-UNI-c84db004-18","MAR-UNI-c84db004-18",null,0.25371348790776699,{"$nulls":9},false,false,null,null,-5.1509086666666501,-5.28723239898682,-5.9177308082580602]
[1109,"CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2","MAR-UNI-c84db004-19","MAR-UNI-c84db004-19",null,26.4240828135562,{"$nulls":9},false,false,null,null,-6.3007616666666699,-6.41805124282837,-6.3658342361450204]
[1110,"COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1","MAR-UNI-c84db004-20","MAR-UNI-c84db004-20",null,14.0920491374908,{"$nulls":9},false,false,null,null,-5.5646563333333203,-5.6297760009765598,-5.9673991203308097]
[1113,"OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O","JOH-UNI-44664832-3","JOH-UNI-44664832-3",null,83.144341002227506,99,{"$nulls":8},false,false,null,null,-6.4921616666666599,-6.7661199569702104,-6.5772323608398402]
[1114,"CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1","JOH-UNI-c7afdb96-1","JOH-UNI-c7afdb96-1",null,0,{"$nulls":9},false,false,null,null,-5.6473566666666599,-5.8135080337524396,-5.6174259185790998]
[1115,"N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1","JOH-UNI-c7afdb96-2","JOH-UNI-c7afdb96-2",null,100,0.23360319025163301,null,22.171589999999998,{"$nulls":6},false,false,null,null,-6.2082666666666597,-6.4928421974182102,-6.3658342361450204]
[1116,"N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1","JOH-UNI-c7afdb96-3","JOH-UNI-c7afdb96-3",null,0,{"$nulls":9},false,false,null,null,-6.6236136666666603,-6.7029938697814897,-6.5138530731201199]
[1117,"N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1","JOH-UNI-c7afdb96-4","JOH-UNI-c7afdb96-4",0,0,null,24.089379999999998,43.985489999999999,null,null,0.98,0.98,null,null,false,false,null,null,-6.5906643333333301,-6.3948302268981898,-6.4332246780395499]
[1118,"N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1","JOH-UNI-c7afdb96-5","JOH-UNI-c7afdb96-5",0,0,null,null,31.820879999999999,null,null,1,1,null,null,false,false,null,null,-6.6017043333333296,-6.7240071296691903,-6.6552534103393599]
[1119,"Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1","JOH-UNI-c7afdb96-6","JOH-UNI-c7afdb96-6",0.78038184409521005,0,null,null,-8.2821470000000001,null,null,1,1,null,null,false,false,null,null,-6.5525673333333296,-6.7076482772827104,-6.5138530731201199]
[1120,"Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1","JOH-UNI-c7afdb96-7","JOH-UNI-c7afdb96-7",0.95113816896471104,0,null,null,1.604914,null,null,0.99,0.99,null,null,false,false,null,null,-6.6899076666666604,-6.7921195030212402,-6.7183537483215297]
[1121,"Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1","JOH-UNI-c7afdb96-8","JOH-UNI-c7afdb96-8",0.42217826205106201,0.51745225472733802,null,null,5.884684,null,null,0.99,0.99,null,null,false,false,null,null,-6.3560283333333301,-6.5411620140075701,-6.5069556236267099]
[1122,"CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F","JOH-UNI-c7afdb96-9","JOH-UNI-c7afdb96-9",0.68034050732102003,2.1225860865746098,null,null,-9.4709719999999997,null,null,1,1,null,null,false,false,null,null,-6.54854466666667,-6.54054927825928,-6.5069556236267099]
[1123,"CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F","JOH-UNI-c7afdb96-10","JOH-UNI-c7afdb96-10",3.0581566016015,3.5443104309720699,null,null,21.755500000000001,null,null,1.01,1.01,null,null,false,false,null,null,-6.4159819999999996,-6.5298647880554199,-6.3658342361450204]
[1124,"Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1","JOH-UNI-c7afdb96-11","JOH-UNI-c7afdb96-11",3.1063328104622898,0,null,null,21.51773,null,null,0.99,1,null,null,false,false,null,null,-6.6245919999999998,-6.49556684494019,-6.4963250160217303]
[1125,"CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1","JOH-UNI-c7afdb96-12","JOH-UNI-c7afdb96-12",2.5224428958994398,0,null,null,21.577169999999999,null,null,1,1,null,null,false,false,null,null,-6.4236806666666597,-6.1074776649475098,-6.7155909538268999]
[1126,"Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1","JOH-UNI-c7afdb96-13","JOH-UNI-c7afdb96-13",0,0,null,null,-0.2575788,null,null,1,1,null,null,false,false,null,null,-6.6065166666666704,-6.4344067573547399,-6.4332246780395499]
[1127,"CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1","JOH-UNI-c7afdb96-14","JOH-UNI-c7afdb96-14",0,0,null,null,-16.207650000000001,null,null,1,1,null,null,false,false,null,null,-6.3536469999999996,-6.4891633987426802,-6.3024549484252903]
[1128,"C/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1","JOH-UNI-c7afdb96-16","JOH-UNI-c7afdb96-16",null,22.2211172153464,null,-2.8883239999999999,-3.0009605000000001,{"$nulls":6},false,false,null,null,-5.8900936666666599,-5.99784278869629,-5.7734565734863299]
[1129,"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1","JOH-UNI-c7afdb96-18","JOH-UNI-c7afdb96-18",null,0,{"$nulls":9},false,false,null,null,-5.6741133333333202,-5.7384290695190403,-5.79052639007568]
[1130,"Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O","AAR-POS-dddeddbf-1","AAR-POS-dddeddbf-1",null,0,null,null,21.22053,{"$nulls":6},false,false,null,null,-6.0954869999999897,-6.4598426818847701,-6.1341285705566397]
[1131,"Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl","AAR-POS-dddeddbf-2","AAR-POS-dddeddbf-2",null,34.7604697701547,null,null,9.6096690000000002,{"$nulls":6},false,false,null,null,-5.8959726666666601,-5.9208440780639604,-6.057861328125]
[1132,"Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1","AAR-POS-dddeddbf-3","AAR-POS-dddeddbf-3",null,0,null,null,-22.072520000000001,{"$nulls":6},false,false,null,null,-7.3113369999999902,-7.3380432128906197,-7.3269667625427202]
[1133,"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1","AAR-POS-dddeddbf-4","AAR-POS-dddeddbf-4",null,0,null,null,-8.7180499999999999,{"$nulls":6},false,false,null,null,-6.7485886666666701,-7.0728411674499503,-6.7830257415771502]
[1134,"C[C@@H]1CS/C(=N\\NC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C","AAR-POS-dddeddbf-5","AAR-POS-dddeddbf-5",null,21.0356053348251,null,null,2.6352289999999998,{"$nulls":6},false,false,null,null,-6.5306980000000001,-6.3326458930969203,-6.4332246780395499]
[1135,"C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1","JUA-UNI-a9dfaed1-1","JUA-UNI-a9dfaed1-1",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.2668523333333201,-6.4184756278991699,-6.5597043037414604]
[1136,"C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C","JUA-UNI-a9dfaed1-2","JUA-UNI-a9dfaed1-2",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-5.9730896666666604,-5.9728546142578098,-6.057861328125]
[1137,"C=CC(=O)NCc1ccccc1S(=O)(=O)NC","JUA-UNI-a9dfaed1-3","JUA-UNI-a9dfaed1-3",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.3688719999999996,-6.6125564575195304,-6.3658342361450204]
[1138,"C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2","JUA-UNI-a9dfaed1-4","JUA-UNI-a9dfaed1-4",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.31426966666666,-6.5416598320007298,-6.5597043037414604]
[1139,"C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1","JUA-UNI-a9dfaed1-5","JUA-UNI-a9dfaed1-5",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.2611119999999998,-6.37021684646606,-6.0707988739013699]
[1140,"C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C","JUA-UNI-a9dfaed1-6","JUA-UNI-a9dfaed1-6",null,null,99,null,null,99.5,{"$nulls":5},true,false,"Ugi",null,-6.33889866666666,-6.4310107231140101,-6.35520362854004]
[1141,"C=CC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1","JUA-UNI-a9dfaed1-7","JUA-UNI-a9dfaed1-7",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.1903956666666602,-6.2492408752441397,-6.1808018684387198]
[1142,"CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1","NIC-BIO-a68395b7-5","NIC-BIO-a68395b7-5",0,null,null,-20.082509999999999,-24.753029999999999,null,null,1,0.99,null,0,false,false,"Ugi",null,-6.4640743333333397,-6.39390325546265,-6.1808018684387198]
[1143,"O=C(CCl)Nc1cccc(N2CCCC2=O)c1","LON-WEI-8f408cad-1","LON-WEI-8f408cad-1",null,null,99,27.112349999999999,51.427129999999998,70.328583055413006,4.1528681324431904,1,1,99,null,false,true,null,null,-6.4307006666666604,-6.6782722473144496,-6.3727316856384304]
[1144,"O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1","LON-WEI-8f408cad-2","LON-WEI-8f408cad-2",98.622500000000002,99.204999999999998,2.6232136902641701,98.659459999999996,103.96275,3.2845112447793001,5.4835292469527896,0.96,0.88,99,null,false,true,"piperazine-chloroacetamide",null,-6.8790696666666697,-6.9126815795898402,-7.0446491241455096]
[1145,"O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1","LON-WEI-8f408cad-3","LON-WEI-8f408cad-3",97.887500000000003,97.79,0.55654384336716101,99.295699999999997,99.559920000000005,2.1618290615718099,5.6651786492129901,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.3882233333333298,-6.5282840728759801,-6.4438552856445304]
[1146,"O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1","LON-WEI-8f408cad-4","LON-WEI-8f408cad-4",96.62,96.84,2.02356071032967,97.289005000000003,103.54665,4.5504887381683696,5.3419419561141703,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.4427346666666701,-6.5770111083984402,-6.5069556236267099]
[1147,"O=C(CCl)N1CCN(Cc2cccs2)CC1","LON-WEI-8f408cad-5","LON-WEI-8f408cad-5",null,null,3.3163834595747002,94.488119999999995,98.998054999999994,6.1921091782705497,5.2081613948473802,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-5.8756116666666598,-5.9203391075134304,-6.057861328125]
[1148,"O=C(CCl)N1CCN(Cc2ccsc2)CC1","LON-WEI-8f408cad-7","LON-WEI-8f408cad-7",null,null,1.13730220783606,98.779325,99.437475000000006,3.4977200295553401,5.4562149560023796,1,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-6.2212740000000002,-6.2492408752441397,-6.1808018684387198]
[1149,"C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-8f408cad-8","LON-WEI-8f408cad-8",0,16.09,null,12.660735000000001,27.208784999999999,99,null,0.96,0.89,null,null,true,false,"Ugi",null,-4.7911149999999996,-4.9298553466796902,-4.79520463943481]
[1150,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-8f408cad-9","LON-WEI-8f408cad-9",0,14.385,null,2.8852720000000001,8.7960609999999999,null,null,0.98,0.95,null,null,true,false,"Ugi",null,-4.9582999999999897,-5.0089435577392596,-5.4096655845642099]
[1151,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-8f408cad-10","LON-WEI-8f408cad-10",0,2.0499999999999998,null,2.561375,7.0507175000000002,null,null,0.88,0.77,null,null,true,false,"Ugi",null,-4.7635576666666699,-4.9164705276489302,-4.79520463943481]
[1152,"CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1","MAT-POS-bfefc3ea-2","MAT-POS-bfefc3ea-2",null,0,{"$nulls":9},false,false,null,null,-5.9513656666666597,-6.0356349945068404,-6.057861328125]
[1153,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C","MAT-POS-bfefc3ea-3","MAT-POS-bfefc3ea-3",null,15.287116563505201,null,null,11.49197,{"$nulls":6},false,false,"Ugi",null,-6.3507410000000002,-6.4185776710510298,-6.35520362854004]
[1154,"O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1","DRA-CSI-7ec17797-18","DRA-CSI-7ec17797-18",null,0,null,3.8682414999999999,-70.993624999999994,null,null,0.95,0.96,null,0,false,false,null,null,-5.9517463333333298,-5.9871487617492702,-5.9739561080932599]
[1155,"O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1","SWA-SYN-d2e6fa14-9","SWA-SYN-d2e6fa14-9",0,null,null,18.483619999999998,-1.915052,null,null,1,1.01,null,0,false,false,null,null,-6.34410733333333,-6.4563803672790501,-6.3658342361450204]
[1156,"O=C(Cn1cccn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1","IND-SYN-6c8299e8-7","IND-SYN-6c8299e8-7",0,null,null,-11.856870000000001,1.001533,null,null,1,1,null,0,false,false,null,null,-6.6804363333333399,-6.7609157562255904,-6.6552534103393599]
[1157,"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1","MED-COV-4280ac29-5","MED-COV-4280ac29-5",null,88.975276926066698,15.1981164862343,20.639544999999998,29.892569999999999,{"$nulls":6},false,true,"piperazine-chloroacetamide",null,-5.5914369999999902,-5.6163911819457999,-5.9673991203308097]
[1158,"O=C(CCl)Nc1cccc(-c2ccc3c(c2)CCCC3)c1","MED-COV-4280ac29-10","MED-COV-4280ac29-10",null,47.71,null,10.8267305,15.198460000000001,null,null,0.9,0.87,null,null,false,true,null,null,-4.6791493333333296,-4.9164705276489302,-4.79520463943481]
[1159,"O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CC2)CC1","MED-COV-4280ac29-12","MED-COV-4280ac29-12",null,41.171280660000001,null,55.710464999999999,80.754890000000003,52.261086583786103,4.2818215649026703,1.01,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-4.7745470000000001,-4.9164705276489302,-4.79520463943481]
[1160,"CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl","MED-COV-4280ac29-13","MED-COV-4280ac29-13",94.560798313227494,100,2.0774284287501201,88.253889999999998,93.895200000000003,7.7333138648256101,5.1116343631575702,0.99,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-5.46543799999999,-5.5640497207641602,-5.9673991203308097]
[1161,"C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1","MED-COV-4280ac29-14","MED-COV-4280ac29-14",0,0,null,null,5.5478500000000004,null,null,0.99,0.99,null,null,true,false,null,null,-5.5872559999999796,-5.6365108489990199,-5.9673991203308097]
[1162,"O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1","MED-COV-4280ac29-15","MED-COV-4280ac29-15",99.838486897982904,100.423677336878,0.54544836076443604,null,108.24250000000001,3.13741398194606,5.5034281723406302,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-5.59928566666665,-5.60400390625,-6.3164310455322301]
[1163,"O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1","MED-COV-4280ac29-17","MED-COV-4280ac29-17",null,-1.57145087903652,null,6.2990269999999997,16.539059999999999,null,null,0.94,0.95,null,null,false,true,null,null,-5.4013526666666598,-5.36826515197754,-5.1442365646362296]
[1164,"C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl","MED-COV-4280ac29-22","MED-COV-4280ac29-22",0,0,null,-18.28135,-19.678599999999999,null,null,1,1,null,null,true,false,null,null,-6.64975466666667,-6.46689748764038,-6.4963250160217303]
[1165,"O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1","MED-COV-4280ac29-25","MED-COV-4280ac29-25",null,97.566421560786594,34.570672437404703,41.468159999999997,51.639164999999998,29.754422874822801,4.5264484690157403,null,null,99,null,false,true,"piperazine-chloroacetamide",null,-6.2013290000000003,-6.1782078742981001,-6.1488199234008798]
[1166,"C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1","MED-COV-4280ac29-26","MED-COV-4280ac29-26",null,0,null,-0.28088350000000001,0.98571299999999995,{"$nulls":6},true,false,null,null,-6.4098576666666602,-6.2390027046203604,-6.4332246780395499]
[1167,"COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC","MED-COV-4280ac29-30","MED-COV-4280ac29-30",null,100,0.42104141211076002,100.03287,99.564639999999997,0.54259738148312298,6.2655223064280401,0.99,0.85,99,null,false,true,null,null,-4.6791443333333298,-4.9164705276489302,-4.79520463943481]
[1168,"O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1","MED-COV-4280ac29-31","MED-COV-4280ac29-31",100.021070736765,100.423677336878,0.90034534366790298,null,98.573400000000007,5.7617926569172804,5.2394423742362504,0.99,0.98,99,null,false,true,"piperazine-chloroacetamide",null,-5.2961653333333203,-5.4141063690185502,-5.9673991203308097]
[1169,"COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1","MED-COV-4280ac29-33","MED-COV-4280ac29-33",null,117.87086401158599,1.3084067356960301,97.637754999999999,99.864310000000003,4.7737546475135,5.3211399058087796,0.98,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-5.8357583333333203,-5.8197741508483896,-6.3164310455322301]
[1170,"COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1","MED-COV-4280ac29-37","MED-COV-4280ac29-37",null,100,2.41746354189566,96.083124999999995,95.084964999999997,2.2022789024560798,5.6571276816733098,1,0.99,99,0,false,true,"piperazine-chloroacetamide",null,-5.4790213333333204,-5.6039581298828098,-5.9673991203308097]
[1171,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-1","LON-WEI-b8d98729-1",0,null,null,3.2135924999999999,11.321835,null,null,0.94,0.92,null,null,true,false,"Ugi",null,-5.4442439999999799,-5.4315710067748997,-5.4096655845642099]
[1172,"C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-2","LON-WEI-b8d98729-2",0,null,null,11.082635,24.534565000000001,null,null,0.85,0.67,null,null,true,false,"Ugi",null,-5.6564826666666503,-5.5445218086242702,-5.4831304550170898]
[1173,"O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1","LON-WEI-b8d98729-3","LON-WEI-b8d98729-3",0,{"$nulls":6},1,0.97,null,null,false,false,null,null,-4.9676246666666604,-5.15399265289307,-4.79520463943481]
[1174,"CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1","LON-WEI-b8d98729-4","LON-WEI-b8d98729-4",0,null,null,-3.1208100000000001,2.6341364999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-7.3025296666666604,-7.1333603858947798,-7.19439792633057]
[1175,"CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C","LON-WEI-b8d98729-5","LON-WEI-b8d98729-5",3.1709046500000002,null,null,4.9134453999999996,-0.25311465,null,null,1,0.92,null,null,false,false,null,null,-6.4204393333333298,-6.4185776710510298,-6.35520362854004]
[1176,"C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-6","LON-WEI-b8d98729-6",0,null,null,3.5374107000000001,7.7470429999999997,null,null,1,0.99,null,null,true,false,"Ugi",null,-5.6407329999999902,-5.5711369514465297,-6.0408639907836896]
[1177,"C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-7","LON-WEI-b8d98729-7",6.5412825305000002,null,null,11.093529999999999,23.001629999999999,null,null,0.98,0.9,null,null,true,false,"Ugi",null,-5.6195203333333197,-5.6554489135742196,-5.9673991203308097]
[1178,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-8","LON-WEI-b8d98729-8",0,null,null,2.909986,6.8998910000000002,null,null,0.99,0.97,null,null,true,false,"Ugi",null,-4.9443619999999999,-5.1248912811279297,-4.79520463943481]
[1179,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1","LON-WEI-b8d98729-9","LON-WEI-b8d98729-9",3.05427925,null,null,17.384325,34.855449999999998,null,null,0.75,0.64,null,null,true,false,"Ugi",null,-5.7190023333333304,-5.5607490539550799,-5.2177014350891104]
[1180,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-10","LON-WEI-b8d98729-10",0,null,null,7.0662979999999997,15.90563,null,null,0.98,0.86,null,null,true,false,"Ugi",null,-5.7154996666666404,-5.6789898872375497,-5.9177308082580602]
[1181,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-11","LON-WEI-b8d98729-11",0,null,null,4.2636450000000004,12.105544999999999,null,null,0.88,0.78,null,null,true,false,"Ugi",null,-4.7431746666666701,-4.9164705276489302,-4.79520463943481]
[1182,"C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-b8d98729-12","LON-WEI-b8d98729-12",10.353172485,null,null,15.69979,30.56822,null,null,0.83,0.71,null,null,true,false,"Ugi",null,-5.3637029999999797,-5.4473390579223597,-5.9177308082580602]
[1183,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccccc1Br)c1cccnc1","LON-WEI-b8d98729-13","LON-WEI-b8d98729-13",0,null,null,2.8423829999999999,8.125432,null,null,0.86,0.79,null,null,true,false,"Ugi",null,-4.6706339999999997,-4.9164705276489302,-4.79520463943481]
[1184,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1","LON-WEI-b8d98729-14","LON-WEI-b8d98729-14",0,null,null,3.4472285,3.4251835000000002,null,null,0.84,0.74,null,null,true,false,"Ugi",null,-4.7097129999999998,-4.9298553466796902,-4.79520463943481]
[1185,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1","LON-WEI-b8d98729-15","LON-WEI-b8d98729-15",6.7860531264999997,null,null,15.58244,43.080275,99.01,null,0.87,0.76,99,null,true,false,"Ugi",null,-5.0695129999999899,-5.1927037239074698,-4.79520463943481]
[1186,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1","LON-WEI-b8d98729-16","LON-WEI-b8d98729-16",0,null,null,7.0478899999999998,11.734435,null,null,0.85,0.68,null,null,true,false,"Ugi",null,-4.7463986666666704,-4.9164705276489302,-4.79520463943481]
[1187,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1","LON-WEI-b8d98729-17","LON-WEI-b8d98729-17",4.444303831,null,99,36.569339999999997,63.733784999999997,66.387034749224497,4.1779167291661397,0.92,0.82,99,null,true,false,"Ugi",null,-4.7459913333333299,-4.9164705276489302,-4.79520463943481]
[1188,"C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-18","LON-WEI-b8d98729-18",0,null,null,5.6132675000000001,12.477995,null,null,1,0.95,null,null,true,false,"Ugi",null,-4.7637383333333396,-4.9164705276489302,-4.79520463943481]
[1189,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1","LON-WEI-b8d98729-19","LON-WEI-b8d98729-19",0,null,null,3.0428533999999998,9.7348114999999993,null,null,0.89,0.84,null,null,true,false,"Ugi",null,-5.2310333333333201,-5.2779769897460902,-5.9177308082580602]
[1190,"C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-20","LON-WEI-b8d98729-20",0,null,null,4.0468146999999997,4.7055154999999997,null,null,0.92,0.78,null,null,true,false,"Ugi",null,-6.1519069999999898,-5.9394197463989302,-5.2440328598022496]
[1191,"C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-21","LON-WEI-b8d98729-21",0,null,null,6.1170334999999998,19.534230000000001,null,null,0.78,0.68,null,null,true,false,"Ugi",null,-6.35151799999998,-6.2291507720947301,-6.4296593666076696]
[1192,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-22","LON-WEI-b8d98729-22",0,null,null,12.27796,26.09074,null,null,0.84,0.76,null,null,true,false,"Ugi",null,-4.7710336666666704,-4.9906644821167001,-4.79520463943481]
[1193,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-23","LON-WEI-b8d98729-23",28.671368640000001,null,null,7.8593099999999998,16.13711,99,null,0.98,0.91,99,null,true,false,"Ugi",null,-5.7189646666666398,-5.7049403190612802,-5.9177308082580602]
[1194,"C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-24","LON-WEI-b8d98729-24",9.3970326699999998,null,null,16.893560000000001,32.288049999999998,null,null,0.81,0.64,null,null,true,false,"Ugi",null,-5.2145893333333202,-5.3269305229187003,-4.79520463943481]
[1195,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-b8d98729-25","LON-WEI-b8d98729-25",0,null,null,4.0183939999999998,15.369845,null,null,0.92,0.87,null,null,true,false,"Ugi",null,-5.1002986666666601,-5.2553186416626003,-4.79520463943481]
[1196,"C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-26","LON-WEI-b8d98729-26",0,null,null,6.5587764999999996,10.390333,null,null,0.98,0.93,null,null,true,false,"Ugi",null,-4.7524973333333396,-4.9298553466796902,-4.79520463943481]
[1197,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-b8d98729-27","LON-WEI-b8d98729-27",59.980800350000003,null,26.947284057640498,40.327649999999998,60.676279999999998,45.995672816602202,4.33728302397643,0.84,0.75,99,null,true,false,"Ugi",null,-5.6163696666666496,-5.6374998092651403,-5.9673991203308097]
[1198,"C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-28","LON-WEI-b8d98729-28",0,null,null,5.5228815000000004,12.22758,null,null,0.92,0.75,null,null,true,false,"Ugi",null,-5.3354076666666499,-5.4473390579223597,-5.9177308082580602]
[1199,"C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-29","LON-WEI-b8d98729-29",4.6923625775,null,null,3.1322009999999998,7.0687509999999998,null,null,0.85,0.73,null,null,true,false,"Ugi",null,-4.9685456666666603,-5.1731386184692401,-4.79520463943481]
[1200,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-30","LON-WEI-b8d98729-30",0,null,null,2.5093174999999999,7.0083500000000001,null,null,0.87,0.83,null,null,true,false,"Ugi",null,-4.7644943333333396,-4.9164705276489302,-4.79520463943481]
[1201,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-31","LON-WEI-b8d98729-31",0,null,null,9.2873815000000004,0.77179215000000001,null,null,1,1,null,null,true,false,"Ugi",null,-5.9671893333333204,-5.8888754844665501,-6.0408639907836896]
[1202,"C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1","LON-WEI-b8d98729-32","LON-WEI-b8d98729-32",0,null,null,11.718786,11.379194999999999,null,null,1,0.99,null,null,true,false,"Ugi",null,-5.5259866666666504,-5.5463318824768102,-5.9911956787109402]
[1203,"C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-33","LON-WEI-b8d98729-33",11.254126942999999,null,null,16.53021,22.655934999999999,null,null,0.82,0.68,null,null,true,false,"Ugi",null,-4.7464380000000004,-4.9164705276489302,-4.79520463943481]
[1204,"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1","LON-WEI-b8d98729-34","LON-WEI-b8d98729-34",0,null,null,4.6572687000000004,2.3849765000000001,null,null,1,1,null,null,false,false,null,null,-6.2555919999999903,-6.4484834671020499,-6.5597043037414604]
[1205,"C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1","LON-WEI-b8d98729-35","LON-WEI-b8d98729-35",0,null,null,8.3185374999999997,18.359559999999998,null,null,0.91,0.66,null,null,true,false,"Ugi",null,-4.7022570000000004,-4.9298553466796902,-4.79520463943481]
[1206,"C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1","LON-WEI-b8d98729-36","LON-WEI-b8d98729-36",3.7850863275000002,null,null,16.262435,31.816610000000001,null,null,0.86,0.72,null,null,true,false,"Ugi",null,-4.7501666666666704,-4.9298553466796902,-4.79520463943481]
[1207,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-37","LON-WEI-b8d98729-37",11.031842512500001,null,null,7.0595355,25.435880000000001,null,null,0.95,0.62,null,null,true,false,"Ugi",null,-5.2793309999999902,-5.3532972335815403,-5.9673991203308097]
[1208,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1","LON-WEI-b8d98729-38","LON-WEI-b8d98729-38",16.633092690000002,null,32.030614119093599,33.876555000000003,59.258364999999998,59.021532774035698,4.2289895161735398,0.8,0.63,99,null,true,false,"Ugi",null,-5.4892723333333198,-5.5136818885803196,-4.8686695098876998]
[1209,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-39","LON-WEI-b8d98729-39",23.933745075000001,null,null,22.265165,38.632575000000003,97.788834907121199,4.0097107281881801,0.89,0.79,null,null,true,false,"Ugi",null,-5.2830313333333203,-5.3728466033935502,-5.9673991203308097]
[1210,"C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-40","LON-WEI-b8d98729-40",0,null,null,8.2660119999999999,22.24457,null,null,0.95,0.84,null,null,true,false,"Ugi",null,-5.4239173333333097,-5.39253902435303,-5.4096655845642099]
[1211,"C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1","LON-WEI-b8d98729-41","LON-WEI-b8d98729-41",9.5999670439999996,null,null,15.601375000000001,22.047820000000002,null,null,0.94,0.83,null,null,true,false,"Ugi",null,-5.3134906666666497,-5.4371757507324201,-5.9177308082580602]
[1212,"C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-42","LON-WEI-b8d98729-42",0,null,null,6.4028929999999997,13.24039,null,null,0.9,0.77,null,null,true,false,"Ugi",null,-4.7950336666666704,-4.9298553466796902,-4.79520463943481]
[1213,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1","LON-WEI-b8d98729-43","LON-WEI-b8d98729-43",14.308904645,null,null,12.87613,23.431329999999999,null,null,1,0.91,null,null,true,false,"Ugi",null,-5.4185536666666501,-5.4654345512390101,-4.8686695098876998]
[1214,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1","LON-WEI-b8d98729-44","LON-WEI-b8d98729-44",2.5704526529999998,null,null,8.9549190000000003,25.263735,null,null,0.87,0.69,null,null,true,false,"Ugi",null,-5.3394216666666496,-5.4083733558654803,-4.79520463943481]
[1215,"C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-45","LON-WEI-b8d98729-45",0,null,null,5.9039574999999997,3.9355419999999999,null,null,0.96,0.87,null,null,true,false,"Ugi",null,-4.9868599999999903,-5.0579280853271502,-5.4096655845642099]
[1216,"C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-46","LON-WEI-b8d98729-46",1.4898559085,null,null,7.333488,21.050805,null,null,0.99,0.9,null,null,true,false,"Ugi",null,-5.23582333333332,-5.3134508132934597,-4.79520463943481]
[1217,"C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1","LON-WEI-b8d98729-47","LON-WEI-b8d98729-47",0,null,null,13.53407,27.046189999999999,null,null,0.91,0.77,null,null,true,false,"Ugi",null,-4.9420576666666598,-5.0369720458984402,-4.79520463943481]
[1218,"C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1","LON-WEI-b8d98729-48","LON-WEI-b8d98729-48",0,null,null,7.6733159999999998,10.695460499999999,null,null,0.97,0.97,null,null,true,false,"Ugi",null,-5.8191853333333201,-5.6394391059875497,-5.7586975097656197]
[1219,"COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC","MAT-POS-916a2c5a-1","MAT-POS-916a2c5a-1",95.697500000000005,91.09,0.96877033443706295,99.362409999999997,99.242284999999995,1.87118266616579,5.7278838142982096,0.95,0.83,99,null,false,true,null,null,-5.8094303333333199,-5.7812943458557102,-5.98439645767212]
[1220,"COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12","MAT-POS-916a2c5a-2","MAT-POS-916a2c5a-2",70.057500000000005,83.784999999999997,3.46159502371821,83.736014999999995,92.667755,7.2340039863033496,5.1406212562560301,0.99,0.96,99,null,false,false,"quinolones","x2910",-5.9702293333333296,-5.66416311264038,-5.2177014350891104]
[1221,"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C","MAT-POS-916a2c5a-3","MAT-POS-916a2c5a-3",81.662499999999994,88.135000000000005,3.7506532589346602,84.366789999999995,92.876609999999999,8.4615938715207708,5.0725478232011598,0.75,0.65,99,null,false,false,"quinolones",null,-6.71036566666666,-6.4581761360168501,-6.76525926589966]
[1222,"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1","MAT-POS-916a2c5a-4","MAT-POS-916a2c5a-4",66.63,78.784999999999997,10.4027223020164,null,54.071719999999999,27.5248950634011,4.5602743280682096,1,1,99,null,false,false,"quinolones","x3303",-4.6877590000000096,-4.9164705276489302,-4.72131299972534]
[1223,"O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)Nc1cccnc1","FAR-UNI-736b943a-6","FAR-UNI-736b943a-6",null,0,{"$nulls":9},false,false,null,null,-6.2667993333333198,-6.4174647331237802,-6.2712984085082999]
[1224,"C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1","REN-UFA-aaaed2d6-3","REN-UFA-aaaed2d6-3",0,null,null,0.73523510000000003,10.255089999999999,null,null,1,0.97,null,null,false,false,null,null,-4.7820316666666596,-4.9647188186645499,-4.79520463943481]
[1225,"CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1","REN-UFA-aaaed2d6-5","REN-UFA-aaaed2d6-5",null,0,null,-1.8257439,-2.8297705,{"$nulls":5},0,false,false,null,null,-5.8449416666666503,-5.8322072029113796,-6.3164310455322301]
[1226,"CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1","REN-UFA-aaaed2d6-6","REN-UFA-aaaed2d6-6",null,0,null,-0.75622524999999996,-0.80296849999999997,{"$nulls":5},0,false,false,null,null,-6.2830299999999903,-6.3306288719177202,-6.35520362854004]
[1227,"O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl","JOO-IND-6372a4f3-2","JOO-IND-6372a4f3-2",0,0,null,-13.77041,-16.87734,null,null,1,1,null,null,false,false,null,null,-5.9964396666666602,-6.2382025718689,-6.2798900604248002]
[1228,"C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1","JOO-IND-6372a4f3-4","JOO-IND-6372a4f3-4",0,null,null,-4.3183020000000001,3.3475470000000001,null,null,1,0.99,null,null,true,false,null,null,-5.0720589999999897,-5.1870880126953098,-5.9177308082580602]
[1229,"O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1","JOO-IND-6372a4f3-6","JOO-IND-6372a4f3-6",null,9.1075855386859494,null,20.466699999999999,29.471705,{"$nulls":6},false,false,"piperazine-chloroacetamide",null,-5.4255909999999803,-5.5774345397949201,-5.9673991203308097]
[1230,"C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1","JOO-IND-b13e14cc-1","JOO-IND-b13e14cc-1",0,0,null,null,14.523479999999999,null,null,0.99,0.99,null,null,true,false,null,null,-6.0728176666666496,-5.93631792068481,-6.0408639907836896]
[1231,"O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1","JOO-IND-b13e14cc-2","JOO-IND-b13e14cc-2",0,0,null,7.0987109999999998,16.18234,null,null,0.99,0.99,null,null,false,false,null,null,-5.8726226666666603,-5.9413247108459499,-6.1960258483886701]
[1232,"Cc1nc(CCn2c(C3CCC(=O)N3)nnc2N2CCOC(C)(C)C2)n[nH]1","KUS-THE-322b9b63-5","KUS-THE-322b9b63-5",null,4.6908455862871499,null,-0.23330799999999999,2.2273706,null,null,1,1,null,0,false,false,null,null,-6.5120466666666701,-6.4347729682922399,-6.2119202613830602]
[1233,"O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1","KUS-THE-322b9b63-7","KUS-THE-322b9b63-7",null,35.335865006490899,null,-2.2617907000000002,-0.40542774500000001,null,null,1,1,null,0,false,false,null,null,-6.2504089999999897,-6.4174647331237802,-6.2712984085082999]
[1234,"CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F","KUS-THE-322b9b63-14","KUS-THE-322b9b63-14",null,29.350164253948599,null,-2.80455575,6.5100115000000001,null,null,1,0.99,null,0,false,false,null,null,-6.3380439999999902,-6.3043332099914604,-6.0558896064758301]
[1235,"NC(=O)C1CCN(c2nnc(C3CCC(=O)N3)n2CCc2cc(F)cc(F)c2)CC1","KUS-THE-322b9b63-16","KUS-THE-322b9b63-16",null,0,null,1.2686122,3.8341885000000002,null,null,1,1,null,0,false,false,null,null,-6.5132833333333302,-6.4663710594177202,-6.5069556236267099]
[1236,"C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1","JUA-UNI-bc099708-1","JUA-UNI-bc099708-1",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.3517366666666604,-6.36053466796875,-6.5597043037414604]
[1237,"C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1","JUA-UNI-bc099708-2","JUA-UNI-bc099708-2",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-5.25325333333332,-5.3134508132934597,-4.79520463943481]
[1238,"C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br","JUA-UNI-bc099708-3","JUA-UNI-bc099708-3",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.4310123333333298,-6.4868116378784197,-6.5597043037414604]
[1239,"C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1","JUA-UNI-bc099708-4","JUA-UNI-bc099708-4",null,null,99,null,null,99.5,{"$nulls":5},true,false,null,null,-6.60735266666667,-6.4344067573547399,-6.4332246780395499]
[1240,"C=CC(=O)Nc1cc(C(=O)NC[C@H](Cc2ccccc2)c2ccccn2)ccc1O","JUA-UNI-bc099708-5","JUA-UNI-bc099708-5",0,null,99,0.68386499999999995,9.4842110000000002,99.5,null,0.83,0.82,null,null,true,false,null,null,-5.9672806666666602,-5.8193850517272896,-6.34022760391235]
[1241,"O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1","WAR-XCH-72a8c209-5","WAR-XCH-72a8c209-5",null,24.864999999999998,null,-11.752131,7.3575330000000001,null,null,1,1,null,null,false,true,null,"x10728",-5.4991869999999796,-5.6173429489135698,-5.9673991203308097]
[1242,"C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1","WAR-XCH-72a8c209-9","WAR-XCH-72a8c209-9",null,0,null,-4.465255,-0.82409399999999999,null,null,1,1,null,null,true,false,null,null,-5.24884799999999,-5.3399124145507804,-5.9673991203308097]
[1243,"C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1","WAR-XCH-72a8c209-10","WAR-XCH-72a8c209-10",null,0,null,-63.997585000000001,-8.6681080000000001,null,null,0.99,0.99,null,null,true,false,null,null,-6.3754729999999897,-6.2390027046203604,-6.4332246780395499]
[1244,"O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1","NEH-REV-107bcf72-5","NEH-REV-107bcf72-5",63.918004164847197,89.853805839454495,9.2831502339758298,57.361179999999997,74.504919999999998,37.407056291449301,4.4270464667999496,0.99,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-6.2633163333333304,-6.4928421974182102,-6.3658342361450204]
[1245,"NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1","MIH-UNI-e573136b-5","MIH-UNI-e573136b-5",null,100,0.83373139690581,101.27855,102.5626,2.71702061388963,5.5659070666006798,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.3036936666666499,-6.5790767669677699,-6.3658342361450204]
[1246,"CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1","SER-UNI-985a0e14-4","SER-UNI-985a0e14-4",-0.80519460174398505,3.3668800025445602,null,20.901219999999999,46.586440000000003,null,null,0.99,0.95,null,null,false,false,null,null,-6.3889889999999898,-6.2390027046203604,-6.4332246780395499]
[1247,"O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21","TIM-UNK-6bd61028-2","TIM-UNK-6bd61028-2",null,-5.8927551314861502,null,1.7567755,7.4404605000000004,null,null,1,1,null,null,false,true,null,null,-4.7285190000000004,-4.9164705276489302,-4.79520463943481]
[1248,"O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1","JAR-KUA-672ec752-1","JAR-KUA-672ec752-1",null,2.3431971709999999,null,4.5958160000000001,7.8457765000000004,null,null,1,0.99,null,0,false,false,null,null,-6.3107683333333302,-6.1781973838806197,-6.4332246780395499]
[1249,"CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1","JAR-KUA-672ec752-3","JAR-KUA-672ec752-3",null,0,null,-0.96148650000000002,0.32118720000000001,{"$nulls":5},0,false,false,null,null,-6.3697079999999904,-6.4310107231140101,-6.35520362854004]
[1250,"O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1","WAR-XCH-bdd24732-16","WAR-XCH-bdd24732-16",null,100,null,7.8397370000000004,31.79157,null,null,0.9,0.89,null,null,false,true,null,null,-4.8264513333333303,-5.0396490097045898,-4.79520463943481]
[1251,"Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1","WAR-XCH-79d12f6e-4","WAR-XCH-79d12f6e-4",54.869692719237001,null,18.4784572700529,25.132840000000002,59.269489999999998,33.541030244308502,4.4744236017613401,1,1.01,99,null,false,true,null,null,-6.6668909999999997,-6.8306760787963903,-6.6552534103393599]
[1252,"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1","WAR-XCH-79d12f6e-6","WAR-XCH-79d12f6e-6",90.847852027046599,96.286681820651594,1.62336890299448,null,101.14919999999999,14.2164854520191,4.8472077550442396,0.99,0.98,99,null,false,true,"piperazine-chloroacetamide",null,-6.1116423333333296,-6.2721757888793901,-6.2393546104431197]
[1253,"Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12","WAR-XCH-b0339bbe-3","WAR-XCH-b0339bbe-3",null,100,29.717632058135901,5.1771570000000002,18.136369999999999,null,null,1,1,null,null,false,true,null,null,-6.50356966666667,-6.3860459327697798,-6.1488199234008798]
[1254,"O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1","WAR-XCH-b0339bbe-19","WAR-XCH-b0339bbe-19",null,100,14.853021465491899,56.800789999999999,71.485474999999994,18.175217572366599,4.7405203815741404,0.92,0.8,99,null,false,true,null,null,-5.0445899999999897,-5.2063341140747097,-4.79520463943481]
[1255,"CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21","RAI-NOV-2f6a9876-1","RAI-NOV-2f6a9876-1",0,null,null,-17.530059999999999,-10.82869,null,null,1,1,null,null,false,false,null,null,-6.5716796666666601,-6.35560846328735,-6.4963250160217303]
[1256,"NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1","RAI-NOV-2f6a9876-5","RAI-NOV-2f6a9876-5",null,0,null,-2.8412465,7.520213,{"$nulls":5},0,false,false,null,null,-6.6062663333333198,-6.4072632789611799,-6.4332246780395499]
[1257,"OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1","RAI-NOV-2f6a9876-7","RAI-NOV-2f6a9876-7",null,0,null,1.4638364150000001,6.0471814999999998,{"$nulls":5},0,false,false,null,null,-6.5463026666666604,-6.3486251831054696,-6.4332246780395499]
[1258,"NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1","JAR-IMP-ed466bb3-13","JAR-IMP-ed466bb3-13",0,null,null,0.80907960000000001,8.2277419999999992,null,null,0.95,0.96,null,0,false,false,null,null,-5.8746779999999896,-5.8196883201599103,-5.98439645767212]
[1259,"O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1","SIM-SYN-f15aaa3a-1","SIM-SYN-f15aaa3a-1",100.423677336878,100.423677336878,0.385836738298307,null,108.10380000000001,1.9753874756434,5.7043477040736397,-0.2,0.01,99,null,false,true,"piperazine-chloroacetamide",null,-5.2468079999999899,-5.3399124145507804,-5.9673991203308097]
[1260,"Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1","SIM-SYN-3099a863-1","SIM-SYN-3099a863-1",null,0,null,-1.096527,2.6027249499999998,{"$nulls":5},0,false,false,null,null,-6.6700173333333304,-6.7727341651916504,-6.7183537483215297]
[1261,"CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12","MAK-UNK-0d6072ac-4","MAK-UNK-0d6072ac-4",0,null,null,-0.54754294999999997,3.9667165,null,null,1,0.98,null,null,false,false,null,"x2659",-6.4495653333333198,-6.3592472076415998,-6.4793276786804199]
[1262,"Cc1c([C@H](C)C(=O)O)ccc2c1[nH]c1ccc(Cl)cc12","MAK-UNK-0d6072ac-20","MAK-UNK-0d6072ac-20",null,0,null,-2.625562,1.8437939000000001,{"$nulls":5},61.919431289999999,false,false,null,null,-6.37303366666666,-6.13510990142822,-6.4793276786804199]
[1263,"Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12","MAK-UNK-0d6072ac-21","MAK-UNK-0d6072ac-21",null,9.0350443721351006,null,0.30385719999999999,3.3704550000000002,{"$nulls":5},28.600940300000001,false,false,null,null,-6.3885286666666596,-6.1959190368652299,-6.4793276786804199]
[1264,"NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2","STU-CHA-83dacf15-1","STU-CHA-83dacf15-1",null,91.072780599470406,31.2396869113348,30.76709,60.293165000000002,19.540065638940799,4.7090739817338303,1,1,99,null,false,true,null,null,-6.5522406666666599,-6.6963596343994096,-6.5772323608398402]
[1265,"O=C(NCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1)[C@@H]1CCCOC1","STU-CHA-7b3b91d5-1","STU-CHA-7b3b91d5-1",null,100,20.132762082487801,56.663285000000002,77.900525000000002,12.1132386806886,4.91673972530422,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.6696216666666697,-6.49556684494019,-6.4963250160217303]
[1266,"O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1","STU-CHA-6cae54d3-1","STU-CHA-6cae54d3-1",null,93.257997932394801,5.5517058858808204,77.218279999999993,78.951570000000004,3.7951310611671301,5.4207732215711797,0.98,0.94,15.847147786152,null,false,true,"piperazine-chloroacetamide",null,-6.41399866666666,-6.2549819946289098,-6.4332246780395499]
[1267,"C#CCN1CCN(C(=O)CCl)CC1","TOB-UNK-c2aba166-1","TOB-UNK-c2aba166-1",6.85682273681733,7.1216409461164902,null,null,27.164650000000002,null,null,1,1,null,null,false,true,"piperazine-chloroacetamide",null,-5.83716366666666,-5.8488745689392099,-6.057861328125]
[1268,"C#CCN1CCN(C(=O)C=C)CC1","TOB-UNK-c2aba166-2","TOB-UNK-c2aba166-2",3.2349938142180501,null,null,-18.5992,-14.950150000000001,null,null,1.01,1.01,null,null,true,false,null,null,-5.90578633333332,-5.8762168884277299,-5.98439645767212]
[1270,"C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1","NAU-LAT-f723e322-4","NAU-LAT-f723e322-4",null,0,null,-0.43753049999999999,2.885148,{"$nulls":6},true,false,null,null,-6.5051036666666704,-6.4826073646545401,-6.5069556236267099]
[1271,"O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1","PAU-UNI-8cdd41c7-1","PAU-UNI-8cdd41c7-1",100,100,0.47546758152576601,76.881829999999994,69.117890000000003,1.88943429591092,5.7236682058477699,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-5.6533396666666604,-5.6289558410644496,-6.3164310455322301]
[1272,"CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1","TAM-UNI-d1c3dd9f-5","TAM-UNI-d1c3dd9f-5",null,71.799790493833399,38.3992219562017,29.930319999999998,62.504154999999997,40.185433410373797,4.39593134333166,null,null,99,null,false,true,"piperazine-chloroacetamide",null,-6.6045286666666696,-6.6542468070983896,-6.6552534103393599]
[1273,"O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1","TAM-UNI-d1c3dd9f-12","TAM-UNI-d1c3dd9f-12",null,95.628585007767498,50.317520869255503,11.710765,32.381264999999999,null,null,1,1,null,null,false,true,"piperazine-chloroacetamide",null,-6.3492236666666599,-6.2855358123779297,-6.1358227729797399]
[1274,"CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1","TAM-UNI-d1c3dd9f-18","TAM-UNI-d1c3dd9f-18",59.247653396562299,null,17.492411393975001,20.5609,43.357259999999997,null,null,1,1.01,null,null,false,true,"piperazine-chloroacetamide",null,-6.2586319999999898,-6.4932999610900897,-6.2752995491027797]
[1275,"C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1","JAN-GHE-bf40f168-2","JAN-GHE-bf40f168-2",null,0,null,-11.27364,-6.3045799999999996,null,null,0.75,0.61,null,null,true,false,null,null,-5.3345766666666501,-5.3344068527221697,-5.4096655845642099]
[1276,"C=CC(=O)N1CC(NCC2=CNC3C=CC(C#N)=CC23)C1","JAN-GHE-bf40f168-10","JAN-GHE-bf40f168-10",{"$nulls":7},1,0.95,null,null,true,false,null,null,-6.3407786666666599,-6.4001226425170898,-6.2752995491027797]
[1277,"O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1","MAK-UNK-af83ef51-1","MAK-UNK-af83ef51-1",null,0,null,6.1794384999999998,15.749255,{"$nulls":6},false,true,"piperazine-chloroacetamide",null,-5.9361253333333197,-5.7743043899536097,-6.26676273345947]
[1278,"CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1","MAK-UNK-af83ef51-2","MAK-UNK-af83ef51-2",62.551932736389197,91.091297040086701,13.5830274185255,44.968130000000002,60.738399999999999,20.270724456528601,4.6931307297554197,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-5.4119453333333096,-5.5029020309448198,-5.9177308082580602]
[1279,"Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1","MAK-UNK-af83ef51-6","MAK-UNK-af83ef51-6",null,87.140357917660495,4.4937867314581004,62.94115,90.524289999999993,14.724751238932001,4.83195203348291,1,1,99,null,false,true,null,null,-5.5472136666666501,-5.6163911819457999,-5.9673991203308097]
[1280,"CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1","NIM-UNI-ed9fc491-4","NIM-UNI-ed9fc491-4",null,31.143791372869899,null,21.328234999999999,41.166634999999999,null,null,0.99,1,null,null,false,true,"Ugi",null,-6.3421146666666601,-6.4310107231140101,-6.35520362854004]
[1281,"O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O","GER-UNI-caecb3b0-1","GER-UNI-caecb3b0-1",null,19.998801214501899,{"$nulls":9},false,false,null,null,-7.3845336666666599,-7.2682828903198198,-7.4273962974548304]
[1282,"O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1","GIA-UNK-20b63697-2","GIA-UNK-20b63697-2",null,84.759203055,1.6880000043608101,80.841840000000005,102.98405,20.726390543874999,4.6834763227669196,1,0.99,99,null,false,true,"piperazine-chloroacetamide",null,-5.6029963333333201,-5.5775117874145499,-6.26676273345947]
[1283,"O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1","GIA-UNK-20b63697-6","GIA-UNK-20b63697-6",null,95.614036045000006,0.64356320007961298,95.837654999999998,98.142970000000005,4.1284219130307802,5.38421592544631,0.98,0.78,99,null,false,true,"piperazine-chloroacetamide",null,-4.9146676666666602,-5.1115064620971697,-4.79520463943481]
[1284,"C=CC(=O)N1CCCN(Cc2ccccc2)CC1","ANT-OPE-c0c3e7cc-1","ANT-OPE-c0c3e7cc-1",0,null,null,0.94713689999999995,9.9940809999999995,null,null,1,1,null,null,true,false,null,null,-5.3629216666666499,-5.4473390579223597,-5.9177308082580602]
[1285,"Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1","FRA-BIO-8bf1eac9-1","FRA-BIO-8bf1eac9-1",null,0,null,2.5009453499999998,7.6974179999999999,{"$nulls":5},0,false,false,null,null,-5.4672019999999799,-5.5136818885803196,-4.8686695098876998]
[1286,"CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1","FRA-BIO-8bf1eac9-2","FRA-BIO-8bf1eac9-2",null,-30.756798506704399,null,-1.1602239999999999,-20.757194999999999,null,null,1,1,null,0,false,false,null,null,-5.3626596666666497,-5.4635667800903303,-5.9177308082580602]
[1287,"CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1","FRA-BIO-8bf1eac9-3","FRA-BIO-8bf1eac9-3",null,13.220487434000001,null,-6.3046024999999997,-0.69724874999999997,null,null,1,1,null,0,false,false,null,null,-5.5672416666666402,-5.58406734466553,-5.9177308082580602]
[1288,"CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1","FRA-BIO-8bf1eac9-4","FRA-BIO-8bf1eac9-4",null,6.6019576004999996,null,-3.5531380000000001,1.327189,null,null,0.99,0.97,null,0,false,false,null,null,-6.0209543333333304,-5.8749480247497603,-6.34022760391235]
[1289,"O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NCc1ccc(Cl)s1","FRA-BIO-8bf1eac9-5","FRA-BIO-8bf1eac9-5",null,2.0681191330000002,null,6.7012549999999997,4.8479514999999997,null,null,1.01,1,null,0,false,false,null,null,-7.2816016666666599,-7.3380432128906197,-7.3269667625427202]
[1290,"Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1","FRA-BIO-8bf1eac9-6","FRA-BIO-8bf1eac9-6",null,35.860063250000003,null,-3.295398,9.5181395000000002,null,null,0.9,0.7,null,0,false,false,null,null,-4.8048816666666703,-4.9788398742675799,-4.79520463943481]
[1291,"Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1cnccc1=O","FRA-BIO-8bf1eac9-7","FRA-BIO-8bf1eac9-7",null,0,null,-3.6719667999999999,16.4578375,null,null,1.01,1,null,0,false,false,null,null,-4.7577286666666696,-4.9788398742675799,-4.79520463943481]
[1292,"C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@@H]1C","FRA-BIO-8bf1eac9-8","FRA-BIO-8bf1eac9-8",null,0,null,-2.3500325000000002,1.3426184999999999,null,null,1,0.99,null,null,false,false,null,null,-5.9899039999999903,-5.8882331848144496,-6.3164310455322301]
[1293,"O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NC[C@@H]1C[C@@H]2C=C[C@H]1C2","FRA-BIO-8bf1eac9-9","FRA-BIO-8bf1eac9-9",null,29.463696854193,null,13.66269,26.38381,null,null,1,1,null,0,false,false,null,null,-6.3666679999999998,-6.5693907737731898,-6.2752995491027797]
[1294,"O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1","FRA-BIO-8bf1eac9-10","FRA-BIO-8bf1eac9-10",null,0,null,1.3422595500000001,-9.8115369999999995,null,null,1.01,1,null,null,false,false,null,null,-6.6698793333333297,-6.9189748764038104,-6.55002737045288]
[1295,"O=S(=O)(Cc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCCC2)cc1","FRA-BIO-8bf1eac9-12","FRA-BIO-8bf1eac9-12",null,0,null,3.3381949999999998,2.6636394999999999,{"$nulls":5},0,false,false,null,null,-5.7447226666666502,-5.7118058204650897,-5.98439645767212]
[1296,"C=C(C(=O)Nc1ccccc1)c1cccnc1","BEN-DND-031a96cc-8","BEN-DND-031a96cc-8",0,null,null,-18.00844,-18.746870000000001,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x10022",-5.0963046666666498,-5.0579280853271502,-5.4096655845642099]
[1297,"C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1","ANT-OPE-d972fbad-1","ANT-OPE-d972fbad-1",null,0,null,7.9241619999999999,11.424300000000001,{"$nulls":6},true,false,null,null,-6.1225193333333303,-5.9841899871826199,-6.3898959159851101]
[1298,"CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1","AUS-ARG-7cfdce8f-1","AUS-ARG-7cfdce8f-1",null,0,null,-6.6347075000000002,-1.1859280000000001,{"$nulls":5},0,false,false,null,null,-5.90832599999999,-5.8064031600952104,-6.0081930160522496]
[1299,"O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1","AUS-ARG-7cfdce8f-15","AUS-ARG-7cfdce8f-15",0,0,null,12.95491,14.097329999999999,null,null,1,0.94,null,0,false,false,null,null,-5.7690116666666498,-5.65441942214966,-5.9347281455993697]
[1300,"CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12","ANT-OPE-ab37bd51-1","ANT-OPE-ab37bd51-1",0,null,null,5.801615,22.53145,null,null,1,1,null,null,false,false,null,null,-6.2888656666666503,-6.19460105895996,-6.4162273406982404]
[1301,"CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12","ANT-OPE-ab37bd51-2","ANT-OPE-ab37bd51-2",0,null,null,3.8623919999999998,0.7435621,null,null,0.96,0.98,null,null,false,false,null,null,-6.3487616666666504,-6.2291507720947301,-6.4296593666076696]
[1302,"Cc1cc(-c2nc3ccccc3[nH]2)ccc1O","CAS-DEP-751a2458-2","CAS-DEP-751a2458-2",null,-3.7262712193280301,null,-10.34337,-36.779557500000003,null,null,0.99,1,null,32.396633850000001,false,false,null,null,-5.35624699999999,-5.2680430412292498,-5.4831304550170898]
[1303,"CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1","BRU-LEF-cf996d6c-1","BRU-LEF-cf996d6c-1",0,0,null,-11.85045,-26.986750000000001,null,null,0.99,1,null,null,false,false,null,null,-5.8744076666666496,-5.8374061584472701,-6.3164310455322301]
[1304,"COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1","LUI-IND-2c46affe-3","LUI-IND-2c46affe-3",null,0,null,-3.3111864999999998,-0.33226299999999998,{"$nulls":6},false,false,null,null,-6.6588260000000004,-6.4831337928771999,-6.4963250160217303]
[1305,"COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1","ANT-OPE-7824651a-1","ANT-OPE-7824651a-1",null,0,null,-3.548597,2.9255610000000001,null,null,0.95,0.93,null,36.860126999999999,false,false,null,null,-5.5260069999999901,-5.3983688354492196,-5.7586975097656197]
[1306,"Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1","MAK-UNK-129dcd6f-9","MAK-UNK-129dcd6f-9",2.3777708824086501,1.2709463879521801,null,null,-23.320779999999999,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.28939133333333,-6.4315781593322798,-6.3072814941406197]
[1307,"Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1","MAK-UNK-129dcd6f-12","MAK-UNK-129dcd6f-12",3.0970616523530898,0,null,null,-23.023579999999999,null,null,1,0.99,null,0,false,false,"3-aminopyridine-like",null,-6.1263556666666599,-6.2397770881652797,-5.9147682189941397]
[1308,"N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1","MAK-UNK-30aad1f1-12","MAK-UNK-30aad1f1-12",0,0,null,-1.3067279999999999,-3.6965659999999998,null,null,1,0.91,null,162.34461139999999,false,false,"3-aminopyridine-like",null,-6.59740533333333,-6.3715877532959002,-6.4963250160217303]
[1309,"CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1","NIM-UNI-02269248-3","NIM-UNI-02269248-3",2.3025000000000002,5.73,null,-2.75353,1.3622050000000001,null,null,0.95,0.97,null,null,false,false,null,null,-6.2333933333333302,-6.5124549865722701,-6.3658342361450204]
[1310,"CNC(=O)c1ccc(CS(=O)(=O)NCC(F)(F)c2ccc(F)cc2F)cc1","VIJ-CYC-1a381570-3","VIJ-CYC-1a381570-3",null,0,null,6.8654440000000001,9.7906774999999993,{"$nulls":5},0,false,false,null,null,-6.4533926666666703,-6.4364652633667001,-6.3024549484252903]
[1311,"C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1","VIJ-CYC-1a381570-5","VIJ-CYC-1a381570-5",0,0,null,-2.6674519999999999,-0.9716629,null,null,1,1,null,null,false,false,null,null,-6.5189976666666603,-6.8013553619384801,-6.5772323608398402]
[1312,"C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1","VIJ-CYC-1a381570-10","VIJ-CYC-1a381570-10",0,0,null,null,6.835744,null,null,1,1.01,null,null,true,false,null,null,-5.9523849999999898,-5.8178868293762198,-6.26676273345947]
[1313,"CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1","VIJ-CYC-1a381570-11","VIJ-CYC-1a381570-11",0,0,null,-0.80883349999999998,-0.24982932499999999,null,null,1,1,null,null,false,false,null,null,-6.6456933333333303,-6.5513677597045898,-6.6377253532409703]
[1314,"CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1","VIJ-CYC-1a381570-12","VIJ-CYC-1a381570-12",1.55,22.11,null,null,-13.98851,null,null,1,1,null,null,false,false,null,null,-5.5805619999999898,-5.6529603004455602,-5.6999917030334499]
[1315,"COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C","VIJ-CYC-1a381570-13","VIJ-CYC-1a381570-13",0,0,null,null,-7.7669899999999998,null,null,1,0.99,null,null,false,false,null,null,-6.4222666666666601,-6.5190691947937003,-6.5069556236267099]
[1316,"CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1","DAR-DIA-fb20be43-4","DAR-DIA-fb20be43-4",null,99.725943106008302,1.63999401739811,99.718294999999998,102.45959999999999,3.2163850512181602,5.49263196502024,0.98,0.95,99,null,false,true,"piperazine-chloroacetamide",null,-6.5922706666666597,-6.7471761703491202,-6.5772323608398402]
[1317,"N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1","DAR-DIA-fb20be43-6","DAR-DIA-fb20be43-6",97.583601136384701,null,1.1623743911975799,83.637,93.133430000000004,4.6062059372626099,5.3366566492164598,0.85,0.79,99,null,false,true,"piperazine-chloroacetamide",null,-5.5487556666666498,-5.6787605285644496,-5.9673991203308097]
[1318,"COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1","DAR-DIA-fb20be43-7","DAR-DIA-fb20be43-7",null,100,1.62073302525785,82.834509999999995,90.859004999999996,2.7451647206811498,5.5614315910548404,1,0.95,81.680218128087304,null,false,true,"piperazine-chloroacetamide",null,-4.7045110000000001,-4.9298553466796902,-4.79520463943481]
[1319,"COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1","MAR-UNI-9ca61fdc-1","MAR-UNI-9ca61fdc-1",0,null,null,-4.1875714999999998,-4.3947805000000004,null,null,0.92,0.86,null,null,false,false,null,null,-6.5252696666666603,-6.7471761703491202,-6.5772323608398402]
[1320,"CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1C(=O)NCCc1c[nH]c2ccc(F)cc12","MAK-UNK-10572812-7","MAK-UNK-10572812-7",null,-14.984156402904601,null,-9.5542315000000002,-21.485273500000002,null,null,0.98,0.98,null,35.630445469999998,false,false,null,null,-6.5903243333333297,-6.3948302268981898,-6.4332246780395499]
[1321,"CN1CCN(C(=O)Cc2c[nH]c3ncc(C(=O)NCCc4c[nH]c5ccc(F)cc45)cc23)CC1","MAK-UNK-10572812-16","MAK-UNK-10572812-16",null,8.7388788684956999,null,-1.5001104999999999,7.5743049999999998,{"$nulls":5},0,false,false,null,null,-6.58583099999999,-6.4072632789611799,-6.4332246780395499]
[1322,"CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b6889685-20","WAR-XCH-b6889685-20",21.844999999999999,44.64,null,null,7.4103430000000001,null,null,1,1,null,null,false,false,null,null,-6.5942693333333304,-6.3660025596618697,-6.4332246780395499]
[1323,"CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b6889685-23","WAR-XCH-b6889685-23",0.28999999999999998,0.505,null,-1.2669649999999999,-1.5631669500000001,null,null,1,0.98,null,null,false,false,null,null,-6.4421889999999999,-6.4074134826660201,-6.35520362854004]
[1324,"Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1","WAR-XCH-b6889685-25","WAR-XCH-b6889685-25",28.432500000000001,39.994999999999997,null,2.66913,5.6181615000000003,null,null,0.92,0.84,null,null,false,false,null,null,-6.0313949999999901,-5.9447617530822798,-6.3164310455322301]
[1325,"NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1","WAR-XCH-b6889685-26","WAR-XCH-b6889685-26",3.7949999999999999,50.234999999999999,39.218406745464499,null,8.0840099999999993,null,null,1,0.89,null,null,false,false,null,null,-5.4987506666666501,-5.4946932792663601,-4.8686695098876998]
[1326,"Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1","WAR-XCH-b6889685-27","WAR-XCH-b6889685-27",39.384999999999998,45.87,null,-2.5883120000000002,-0.83843524999999997,null,null,0.96,0.87,null,null,false,false,null,null,-5.7572679999999803,-5.6956319808959996,-5.9673991203308097]
[1327,"NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1","WAR-XCH-b6889685-29","WAR-XCH-b6889685-29",27.25,21.99,null,null,9.5700420000000008,null,null,1,1,null,null,false,false,null,null,-5.7058193333333298,-5.5783810615539604,-5.2177014350891104]
[1328,"Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b6889685-30","WAR-XCH-b6889685-30",25.202500000000001,37.634999999999998,null,4.9753239999999996,7.2214665,null,null,0.91,0.91,null,null,false,false,null,null,-5.9014833333333199,-5.8248872756957999,-6.3164310455322301]
[1329,"NS(=O)(=O)c1ccc(N2CCSCC2)cc1","WAR-XCH-b72a1bbc-1","WAR-XCH-b72a1bbc-1",29.145,48.24,null,null,-25.91639,null,null,1,1,null,null,false,false,null,null,-6.6159706666666596,-6.9126815795898402,-6.55002737045288]
[1330,"Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1","WAR-XCH-b72a1bbc-4","WAR-XCH-b72a1bbc-4",-2.9649999999999999,-2.1549999999999998,null,null,8.5793529999999993,null,null,1,1,null,null,false,false,null,null,-6.3487233333333304,-6.4891633987426802,-6.3024549484252903]
[1331,"NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1","WAR-XCH-b72a1bbc-7","WAR-XCH-b72a1bbc-7",45.932499999999997,38.895000000000003,null,5.4017160000000004,8.4662485000000007,null,null,1,0.83,null,null,false,false,null,null,-5.7601849999999901,-5.6819014549255398,-5.98439645767212]
[1332,"NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1","WAR-XCH-b72a1bbc-8","WAR-XCH-b72a1bbc-8",0,null,null,-11.924289999999999,-11.99108,null,null,0.76,0.52,null,0,false,false,null,null,-5.7533066666666501,-5.6956319808959996,-5.9673991203308097]
[1333,"COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b72a1bbc-9","WAR-XCH-b72a1bbc-9",29.697500000000002,35.44,null,2.9848759999999999,6.8180065000000001,null,null,1,1,null,null,false,false,null,null,-6.5095869999999998,-6.7275633811950701,-6.5772323608398402]
[1334,"NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1","WAR-XCH-b72a1bbc-10","WAR-XCH-b72a1bbc-10",0,0,null,null,7.7868040000000001,null,null,1,1,null,null,false,false,null,null,-6.3886013333333302,-6.2390027046203604,-6.4332246780395499]
[1335,"NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1","WAR-XCH-b72a1bbc-11","WAR-XCH-b72a1bbc-11",null,100,15.758058151087001,-1.2528030000000001,0.11709600000000001,null,null,1,1,null,0,false,false,null,null,-6.6331573333333296,-6.4147295951843297,-6.4963250160217303]
[1336,"NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1","WAR-XCH-b72a1bbc-14","WAR-XCH-b72a1bbc-14",-1.1299999999999999,2.8250000000000002,null,3.9494034999999998,7.0347609999999996,null,null,1,1,null,null,false,false,null,null,-6.2746976666666603,-6.4759931564331099,-6.3658342361450204]
[1337,"NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1","WAR-XCH-b72a1bbc-15","WAR-XCH-b72a1bbc-15",1.0549999999999999,1.845,null,0.87467985000000004,1.6450275000000001,null,null,1,0.94,null,null,false,false,null,null,-5.9113023333333201,-5.8762168884277299,-5.98439645767212]
[1338,"NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1","WAR-XCH-b72a1bbc-16","WAR-XCH-b72a1bbc-16",37.442500000000003,41.975000000000001,null,7.4030895000000001,17.089435000000002,null,null,0.98,0.76,null,null,false,false,null,null,-5.76057799999999,-5.9664511680603001,-5.86399126052856]
[1339,"NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1","WAR-XCH-b72a1bbc-18","WAR-XCH-b72a1bbc-18",35.01,52.225000000000001,99,null,-15.95007,null,null,0.99,1,null,null,false,false,null,null,-5.8455846666666602,-5.8637838363647496,-5.98439645767212]
[1340,"NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1","WAR-XCH-b72a1bbc-19","WAR-XCH-b72a1bbc-19",null,22.745000000000001,null,-23.08118,-2.5821174999999998,null,null,1,1.01,null,0,false,false,null,null,-5.7869686666666498,-5.5827751159668004,-5.7586975097656197]
[1341,"NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1","WAR-XCH-b72a1bbc-20","WAR-XCH-b72a1bbc-20",-2.4649999999999999,5.22,null,-5.5291585000000003,-0.98737295000000003,null,null,0.99,0.91,null,null,false,false,null,null,-5.7125283333333297,-5.5607490539550799,-5.2177014350891104]
[1342,"COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b72a1bbc-23","WAR-XCH-b72a1bbc-23",22.33,43.96,null,null,-23.12265,null,null,0.99,1,null,null,false,false,null,null,-6.3778259999999998,-6.3480386734008798,-6.35520362854004]
[1343,"CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b72a1bbc-39","WAR-XCH-b72a1bbc-39",26.035,40.24,null,null,-25.817319999999999,null,null,1,1.01,null,null,false,false,null,null,-6.1052246666666603,-6.0637483596801802,-5.9927892684936497]
[1344,"CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b72a1bbc-48","WAR-XCH-b72a1bbc-48",0,0,null,null,-17.792750000000002,null,null,1,0.99,null,null,false,false,null,null,-6.5727176666666702,-6.2662868499755904,-6.76525926589966]
[1345,"CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1","WAR-XCH-b72a1bbc-49","WAR-XCH-b72a1bbc-49",0,0,null,3.385399,6.0210470000000003,null,null,1,0.98,null,null,false,false,null,null,-6.6293679999999897,-6.4559903144836399,-6.4332246780395499]
[1346,"CC(=O)NCCc1c[nH]c2c(NCc3ccc4nc[nH]c4c3)cc(F)cc12","GAB-REV-4a4e2ff3-20","GAB-REV-4a4e2ff3-20",null,-4.41903643728332,null,-13.744189,12.057869999999999,null,null,0.64,0.86,null,73.264035140000004,false,false,null,null,-6.5984023333333299,-6.4072632789611799,-6.4332246780395499]
[1347,"CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1","JON-UIO-066ce08b-3","JON-UIO-066ce08b-3",0,0,null,-0.51655985000000004,3.5151979999999998,null,null,1,1,null,null,false,false,null,null,-6.602792,-6.3715877532959002,-6.4963250160217303]
[1348,"C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1","JON-UIO-066ce08b-7","JON-UIO-066ce08b-7",0,0,null,null,-31.424610000000001,null,null,1,0.79,null,null,false,false,null,null,-4.9218789999999899,-4.9955587387084996,-5.4096655845642099]
[1349,"Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1","JON-UIO-066ce08b-9","JON-UIO-066ce08b-9",0,10.335000000000001,null,2.7382664999999999,6.7028125000000003,null,null,1,1,null,null,false,false,null,null,-4.7904623333333296,-4.9647188186645499,-4.79520463943481]
[1350,"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O","ALE-UNK-fca05062-1","ALE-UNK-fca05062-1",0,null,null,7.2176109999999998,12.97443,null,null,0.83,0.53,null,null,false,false,null,null,-6.3670553333333197,-6.2390027046203604,-6.4332246780395499]
[1351,"CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1","ALE-UNK-fca05062-2","ALE-UNK-fca05062-2",0,null,null,2.3105454999999999,6.7151554999999998,null,null,0.82,0.32,null,null,false,false,null,null,-6.5856829999999897,-6.4072632789611799,-6.4332246780395499]
[1352,"Cc1cccc(C)c1OCC(=O)NCCc1ccccc1","ALE-UNK-fca05062-3","ALE-UNK-fca05062-3",0,0,null,1.7835976499999999,7.2497904999999996,null,null,1,0.98,null,null,false,false,null,null,-5.0589009999999899,-5.1574754714965803,-5.9177308082580602]
[1353,"O=C(COc1ccccc1)NCCc1ccccc1","ALE-UNK-fca05062-4","ALE-UNK-fca05062-4",0,0,null,-0.17820649999999999,-7.3799500000000004E-2,null,null,1,1,null,null,false,false,null,null,-5.2468079999999899,-5.3399124145507804,-5.9673991203308097]
[1354,"CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1","ALE-UNK-fca05062-9","ALE-UNK-fca05062-9",0,null,null,0.81369400000000003,-2.742432,null,null,1,1,null,null,false,false,null,null,-6.3570299999999902,-6.4310107231140101,-6.35520362854004]
[1355,"Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1","BAR-COM-4e090d3a-2","BAR-COM-4e090d3a-2",11.032500000000001,18.3,null,-2.500041,2.6895285000000002,null,null,0.98,0.79,null,null,false,false,null,null,-6.6679190000000004,-6.4595365524292001,-6.4963250160217303]
[1356,"Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1","BAR-COM-4e090d3a-3","BAR-COM-4e090d3a-3",4.5875000000000004,35.734999999999999,null,-5.6002549999999998E-2,7.2804715,null,null,0.95,0.94,null,null,false,false,"3-aminopyridine-like",null,-6.3052086666666698,-6.0492644309997603,-6.3898959159851101]
[1357,"CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1","BAR-COM-4e090d3a-4","BAR-COM-4e090d3a-4",0,1.335,null,1.4820676500000001,4.4423459999999997,null,null,1,0.98,null,null,false,false,null,null,-6.53747233333333,-6.34645795822144,-6.4332246780395499]
[1358,"Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1","BAR-COM-4e090d3a-5","BAR-COM-4e090d3a-5",1.47,9.19,null,null,15.831189999999999,null,null,1,1,null,null,false,false,null,null,-6.3319116666666604,-6.4580645561218297,-6.2752995491027797]
[1359,"Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C","BAR-COM-4e090d3a-6","BAR-COM-4e090d3a-6",0,0,null,null,54.131160000000001,35.688684862569602,4.4474694556154404,1,1,99,null,false,false,null,null,-5.8218993333333202,-5.7248916625976598,-5.9673991203308097]
[1360,"CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1","BAR-COM-4e090d3a-7","BAR-COM-4e090d3a-7",0,0,null,null,-28.016639999999999,null,null,1,1,null,null,false,false,"Ugi",null,-6.38248033333333,-6.4580645561218297,-6.2752995491027797]
[1361,"Cc1cccc(-c2nnnn2C2CC2C)c1NC(=O)CCc1cccnc1","BAR-COM-4e090d3a-8","BAR-COM-4e090d3a-8",0,13.52,null,null,-16.504850000000001,null,null,1,1,null,null,false,false,null,null,-6.6361420000000004,-6.4435572624206499,-6.4332246780395499]
[1362,"Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12","BAR-COM-4e090d3a-9","BAR-COM-4e090d3a-9",0,18.484999999999999,null,2.2150455,8.2825814999999992,null,null,0.99,0.94,null,null,false,false,null,null,-6.6733393333333302,-6.4719696044921902,-6.4963250160217303]
[1363,"O=C(NCCNc1cccnn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F","BAR-COM-4e090d3a-10","BAR-COM-4e090d3a-10",0,12.115,null,null,7.8264310000000004,null,null,1,1,null,null,false,false,null,null,-6.6169403333333303,-6.4468398094177202,-6.4332246780395499]
[1364,"O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1","BAR-COM-4e090d3a-11","BAR-COM-4e090d3a-11",0,0,null,1.1228802499999999,10.109647000000001,null,null,0.96,0.94,null,null,false,false,"3-aminopyridine-like",null,-5.4755799999999804,-5.5227899551391602,-5.9673991203308097]
[1365,"Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1","BAR-COM-4e090d3a-12","BAR-COM-4e090d3a-12",0,null,null,0.4238036,4.2428569999999999,null,null,1,1.01,null,0,false,false,null,null,-5.8313846666666604,-5.9208440780639604,-6.057861328125]
[1366,"N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N","BAR-COM-4e090d3a-14","BAR-COM-4e090d3a-14",0,null,null,-9.1438849999999992,2.9590740000000002,null,null,1,0.96,null,0,false,false,"3-aminopyridine-like",null,-7.2235159999999796,-7.1778836250305202,-7.19439792633057]
[1367,"O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1","BAR-COM-4e090d3a-15","BAR-COM-4e090d3a-15",0,5.0250000000000004,null,1.542335,6.8988230000000001,null,null,0.81,0.27,null,null,false,false,"3-aminopyridine-like",null,-4.7693313333333398,-4.9164705276489302,-4.79520463943481]
[1368,"CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1","BAR-COM-4e090d3a-16","BAR-COM-4e090d3a-16",0,0,null,null,10.204079999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.3796976666666598,-6.3501734733581499,-6.35520362854004]
[1369,"O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1","BAR-COM-4e090d3a-19","BAR-COM-4e090d3a-19",0,0,null,null,50.624130000000001,null,null,0.98,0.85,null,null,false,false,null,null,-5.8658909999999898,-5.9599270820617702,-5.7734565734863299]
[1370,"CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1","BAR-COM-4e090d3a-20","BAR-COM-4e090d3a-20",0,-2.145,null,-2.7667655,0.91315074500000004,null,null,1,0.98,null,null,false,false,"3-aminopyridine-like",null,-6.6833886666666604,-6.4583225250244096,-6.8283596038818404]
[1371,"NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1","BAR-COM-4e090d3a-21","BAR-COM-4e090d3a-21",0,0,null,2.9202500000000201E-2,6.1933569999999998,null,null,1,0.93,null,null,false,false,"3-aminopyridine-like",null,-6.6123763333333301,-6.8774461746215803,-6.5772323608398402]
[1372,"COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1","BAR-COM-4e090d3a-22","BAR-COM-4e090d3a-22",0,15.595000000000001,null,null,-23.12265,null,null,1,1,null,null,false,false,null,null,-6.4365959999999998,-6.3941731452941903,-6.2079191207885698]
[1373,"O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1","BAR-COM-4e090d3a-23","BAR-COM-4e090d3a-23",null,0,null,-2.9168690000000002,-5.2940529999999999,{"$nulls":5},0,false,false,null,null,-5.8408439999999899,-5.7493419647216797,-5.9347281455993697]
[1374,"CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1","BAR-COM-4e090d3a-26","BAR-COM-4e090d3a-26",0,0,null,null,11.21458,null,null,1,1,null,null,false,false,null,null,-5.3757463333333204,-5.4130930900573704,-4.8686695098876998]
[1375,"CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1","BAR-COM-4e090d3a-27","BAR-COM-4e090d3a-27",0,9.1950000000000003,null,null,7.6084800000000001,null,null,1,1,null,null,false,false,null,null,-6.2449546666666604,-6.4484834671020499,-6.5597043037414604]
[1376,"O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1","BAR-COM-4e090d3a-29","BAR-COM-4e090d3a-29",0,0,null,null,13.88944,null,null,1,1,null,null,false,false,null,null,-5.7117116666666599,-5.6736931800842303,-6.3164310455322301]
[1377,"O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1","BAR-COM-4e090d3a-30","BAR-COM-4e090d3a-30",0,0,null,-1.5159418,-1.1095713899999999,null,null,1,1,null,null,false,false,null,null,-6.3285076666666598,-6.4560804367065403,-6.4507527351379403]
[1378,"CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1","BAR-COM-4e090d3a-31","BAR-COM-4e090d3a-31",0,0,null,-0.9072247,0.70134784999999999,null,null,1,0.99,null,null,false,false,null,null,-6.4264373333333298,-6.4310107231140101,-6.35520362854004]
[1379,"O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1","BAR-COM-4e090d3a-34","BAR-COM-4e090d3a-34",0,0,null,-1.1075592000000001,2.0355694999999998,null,null,1,1,null,null,false,false,null,null,-6.3087513333333298,-6.41805124282837,-6.3658342361450204]
[1380,"O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1","BAR-COM-4e090d3a-35","BAR-COM-4e090d3a-35",0,0,null,null,-21.715869999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-5.6992443333333203,-5.8143997192382804,-5.6959905624389604]
[1381,"COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1","BAR-COM-4e090d3a-36","BAR-COM-4e090d3a-36",0,0,null,null,11.92788,null,null,1,1,null,0,false,false,null,null,-6.10374866666666,-6.2721757888793901,-6.2393546104431197]
[1382,"Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1","BAR-COM-4e090d3a-38","BAR-COM-4e090d3a-38",0,0,null,null,-2.37765,null,null,1,1,null,0,false,false,null,null,-6.4372956666666701,-6.5355963706970197,-6.2393546104431197]
[1383,"O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1","BAR-COM-4e090d3a-39","BAR-COM-4e090d3a-39",-2.0750000000000002,8.1050000000000004,null,7.8632980000000003,22.773734999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x2562",-6.66821033333333,-6.9026832580566397,-6.5772323608398402]
[1384,"O=C(NCc1cnn2ccccc12)c1cccnc1OCCO","BAR-COM-4e090d3a-40","BAR-COM-4e090d3a-40",0,0,null,-18.1754,-28.85324,null,null,1,1.01,null,0,false,false,null,null,-6.3433343333333303,-6.5716414451599103,-6.6819515228271502]
[1385,"O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl","BAR-COM-4e090d3a-42","BAR-COM-4e090d3a-42",0,0,null,-12.958119999999999,-12.42811,null,null,1,0.96,null,0,false,false,null,null,-4.7665616666666697,-4.9781036376953098,-4.79520463943481]
[1386,"O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1","BAR-COM-4e090d3a-43","BAR-COM-4e090d3a-43",0,0,null,5.3063035000000003,11.692045,null,null,1,0.64,null,null,false,false,null,null,-4.7538150000000003,-4.9164705276489302,-4.79520463943481]
[1387,"CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1","BAR-COM-4e090d3a-44","BAR-COM-4e090d3a-44",0,0,null,null,8.3415890000000008,null,null,1,0.99,null,null,false,false,null,null,-6.42353466666665,-6.2587633132934597,-6.4296593666076696]
[1388,"O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1","BAR-COM-4e090d3a-45","BAR-COM-4e090d3a-45",0,0,null,2.3054313500000001,5.1871409999999996,null,null,1,1,null,null,false,false,null,null,-6.66066466666667,-6.49556684494019,-6.4963250160217303]
[1389,"Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1","BAR-COM-4e090d3a-47","BAR-COM-4e090d3a-47",0,0,null,null,8.1236370000000004,null,null,1,1,null,null,false,false,null,"x3305",-6.4523109999999999,-6.3860459327697798,-6.1488199234008798]
[1390,"Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1","BAR-COM-4e090d3a-48","BAR-COM-4e090d3a-48",0,null,null,-10.74278,-12.80444,null,null,0.96,0.75,null,65.310991886824098,false,false,null,null,-6.6258029999999897,-6.3717098236084002,-6.7786912918090803]
[1391,"N#CCOc1ccccc1C(=O)NCc1cnsc1","BAR-COM-4e090d3a-49","BAR-COM-4e090d3a-49",-4.2249999999999996,0,null,2.2135703000000002,5.9593319999999999,null,null,1,1,null,null,false,false,null,"x2764",-6.6477063333333302,-6.7661199569702104,-6.8211092948913601]
[1392,"O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1","BAR-COM-4e090d3a-50","BAR-COM-4e090d3a-50",0,0,null,null,20.725180000000002,null,null,1,1,null,null,false,false,null,null,-6.549747,-6.5226206779479998,-6.41642093658447]
[1393,"CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21","BAR-COM-4e090d3a-51","BAR-COM-4e090d3a-51",0,0,null,1.7271732500000001,6.7411560000000001,null,null,1,1,null,null,false,false,null,null,-6.4655903333333304,-6.4347729682922399,-6.2119202613830602]
[1394,"Cn1cncc1CNC(=O)Nc1cccc(OCC(F)F)n1","BAR-COM-4e090d3a-52","BAR-COM-4e090d3a-52",0,28.35,null,null,36.17991,null,null,1,1,null,null,false,false,null,null,-6.67107266666667,-6.7537903785705602,-6.7183537483215297]
[1395,"CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1","BAR-COM-4e090d3a-53","BAR-COM-4e090d3a-53",0,0,null,null,16.960570000000001,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.672377,-6.8774461746215803,-6.5772323608398402]
[1396,"O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1","BAR-COM-4e090d3a-54","BAR-COM-4e090d3a-54",0,0,null,1.1566966999999999,1.21745595,null,null,1,0.99,null,null,false,false,null,null,-6.4454376666666597,-6.1276149749755904,-5.8754911422729501]
[1397,"CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1","BAR-COM-4e090d3a-55","BAR-COM-4e090d3a-55",0,0,null,null,-20.566669999999998,null,null,1,1,null,null,false,false,null,null,-5.12080633333332,-5.2196960449218803,-5.4096655845642099]
[1398,"O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1","BAR-COM-4e090d3a-56","BAR-COM-4e090d3a-56",0,0,null,8.3476469999999997E-2,3.2291840000000001,null,null,1,1,null,0,false,false,null,null,-6.4130383333333301,-6.5699119567871103,-6.5772323608398402]
[1399,"O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(O)c1cccnc1","BAR-COM-4e090d3a-57","BAR-COM-4e090d3a-57",0,0,null,null,49.712699999999998,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x3298",-6.2484753333333201,-6.4932999610900897,-6.2480945587158203]
[1400,"O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1","BAR-COM-4e090d3a-58","BAR-COM-4e090d3a-58",0.67249999999999999,23.795000000000002,null,5.6510135000000004,13.5716,null,null,1,1.01,null,null,false,false,null,null,-6.1398033333333304,-6.4246072769165004,-6.1613335609436]
[1401,"O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1","BAR-COM-4e090d3a-60","BAR-COM-4e090d3a-60",0,0,null,3.6129319999999998,6.8155425000000003,null,null,1,1,null,null,false,false,null,null,-6.5385840000000002,-6.6963596343994096,-6.5772323608398402]
[1402,"O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1","BAR-COM-4e090d3a-61","BAR-COM-4e090d3a-61",0,0,null,-0.28035300000000002,-2.045671,null,null,1,0.97,null,null,false,false,null,null,-6.2169993333333302,-6.4928421974182102,-6.3658342361450204]
[1403,"CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1","BAR-COM-4e090d3a-62","BAR-COM-4e090d3a-62",0,0,null,-1.5247331500000001,2.682852,null,null,1,1,null,null,false,false,null,null,-7.2119853333333204,-7.1081233024597203,-7.0939683914184597]
[1404,"CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1","BAR-COM-4e090d3a-63","BAR-COM-4e090d3a-63",0,0,null,null,-40.142659999999999,null,null,1,0.85,null,null,false,false,null,null,-6.4643249999999899,-6.1630406379699698,-6.7155909538268999]
[1405,"O=C(NCc1cnccn1)c1sc2cccc(F)c2c1COc1ccccc1","BAR-COM-4e090d3a-64","BAR-COM-4e090d3a-64",0,-0.85499999999999998,null,-1.7288135,6.3193010000000003,null,null,0.95,0.44,null,null,false,false,null,null,-5.0852376666666501,-5.3035659790039098,-4.79520463943481]
[1406,"O=C(NCc1ccno1)c1ccccc1OC1CCCCC1","BAR-COM-4e090d3a-65","BAR-COM-4e090d3a-65",0,null,null,4.0871360000000001,5.8179939999999997,null,null,1,1,null,0,false,false,null,null,-5.9127316666666498,-5.8476157188415501,-6.0408639907836896]
[1407,"CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1","BAR-COM-4e090d3a-66","BAR-COM-4e090d3a-66",0,3.8650000000000002,null,2.1187109,3.9166050000000001,null,null,0.97,0.92,null,null,false,false,"3-aminopyridine-like",null,-4.7449990000000097,-4.9298553466796902,-4.79520463943481]
[1408,"O=C(Nc1cccc(-c2cc[nH]n2)c1)C(O)c1cccnc1","BAR-COM-4e090d3a-68","BAR-COM-4e090d3a-68",0,0,null,null,10.38241,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.5280443333333302,-6.6963596343994096,-6.5772323608398402]
[1409,"O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1","BAR-COM-4e090d3a-69","BAR-COM-4e090d3a-69",0,4.4249999999999998,null,3.3294115,8.2820885000000004,null,null,1,1,null,null,false,false,null,null,-6.7025096666666704,-6.8117322921752903,-6.7183537483215297]
[1410,"O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1","STE-KUL-2e0d2e88-1","STE-KUL-2e0d2e88-1",0.87064037007873196,null,null,0.20548050000000001,18.06401,null,null,1,1.01,null,null,false,true,"piperazine-chloroacetamide",null,-6.6237380000000003,-6.4232425689697301,-6.4332246780395499]
[1411,"O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12","STE-KUL-2e0d2e88-2","STE-KUL-2e0d2e88-2",null,23.801852719624499,null,6.9680764999999996,4.690442,{"$nulls":6},false,true,"piperazine-chloroacetamide",null,-5.0748579999999901,-5.2553186416626003,-4.79520463943481]
[1412,"Cc1ccncc1NC(=O)Nc1ccccc1","ALE-HEI-f28a35b5-1","ALE-HEI-f28a35b5-1",0,-0.18,null,null,21.06202,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.5029743333333201,-6.3628616333007804,-6.4162273406982404]
[1413,"Cc1nnc(NC(=O)Nc2cccnc2)s1","ALE-HEI-f28a35b5-4","ALE-HEI-f28a35b5-4",4.62,8.86,null,1.1851368499999999,7.3242589999999996,null,null,1,0.99,null,null,false,false,"3-aminopyridine-like",null,-6.60279333333333,-6.9026832580566397,-6.5772323608398402]
[1414,"Cc1nnc(CC(=O)Nc2cccnc2)s1","ALE-HEI-f28a35b5-5","ALE-HEI-f28a35b5-5",-1.825,0,null,-1.1606557500000001,-2.9379300000000001E-2,null,null,1,0.99,null,null,false,false,"3-aminopyridine-like",null,-6.5816636666666604,-6.7661199569702104,-6.5772323608398402]
[1415,"Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1","GAB-REV-70cc3ca5-3","GAB-REV-70cc3ca5-3",0,0,null,null,-27.10521,null,null,1,1,null,null,false,false,null,null,-7.2438963333333302,-7.1843304634094203,-7.19439792633057]
[1416,"Cc1ccncc1NC(=O)CNc1ccnc2ccccc12","GAB-REV-70cc3ca5-4","GAB-REV-70cc3ca5-4",0,null,null,-21.6493,-18.34019,null,null,1,1,null,75.107484989875402,false,false,null,"x10019",-6.5973986666666704,-6.4361281394958496,-6.68723821640015]
[1417,"Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12","GAB-REV-70cc3ca5-6","GAB-REV-70cc3ca5-6",0,0,null,null,-10.422029999999999,null,null,0.99,0.99,null,0,false,false,null,null,-6.5533589999999897,-6.3216009140014604,-6.4162273406982404]
[1418,"Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12","GAB-REV-70cc3ca5-8","GAB-REV-70cc3ca5-8",0,-0.44935976261358201,null,43.375660000000003,17.302230000000002,99,null,0.99,1,null,null,false,false,null,"x3080",-6.1102276666666597,-6.2397770881652797,-5.9147682189941397]
[1419,"Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1","GAB-REV-70cc3ca5-13","GAB-REV-70cc3ca5-13",0,0,null,8.0394269999999999,-15.3538,null,null,1,1,null,0,false,false,"Ugi","x3108",-6.2940036666666597,-6.5124549865722701,-6.3658342361450204]
[1420,"Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1","GAB-REV-70cc3ca5-18","GAB-REV-70cc3ca5-18",0,0,null,-2.2410220000000001,4.2671359999999998,null,null,0.99,0.99,null,97.96570432,false,false,"3-aminopyridine-like","x3366",-6.50030633333333,-6.6384177207946804,-6.5772323608398402]
[1421,"Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1","GAB-REV-70cc3ca5-20","GAB-REV-70cc3ca5-20",6.415,-0.94,null,4.7612595000000004,10.89574,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-7.3100599999999902,-7.3380432128906197,-7.3269667625427202]
[1422,"CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1","GAB-REV-70cc3ca5-21","GAB-REV-70cc3ca5-21",null,0,null,-2.2140825,-24.270401,null,null,0.96,0.9,null,0,false,false,null,null,-6.4358283333333297,-6.6736531257629403,-6.5772323608398402]
[1423,"Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1","GAB-REV-70cc3ca5-22","GAB-REV-70cc3ca5-22",null,0,null,10.43567,13.139165,null,null,0.99,1,null,94.4033936054403,false,false,null,null,-5.8030653333333202,-5.8884625434875497,-5.7734565734863299]
[1424,"Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F","PET-SGC-2e937068-1","PET-SGC-2e937068-1",0,0,null,null,-15.771739999999999,null,null,1,1,null,0,false,false,null,null,-6.5228339999999898,-6.8013553619384801,-6.55002737045288]
[1425,"Cc1ccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc2c1","ALV-UNI-7ff1a6f9-14","ALV-UNI-7ff1a6f9-14",null,50.7750978888783,99,0.80094399999999999,0.94254729999999998,{"$nulls":5},92.257974399999995,false,false,null,null,-4.7717253333333396,-4.9164705276489302,-4.79520463943481]
[1426,"Cc1cnc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2c1","ALV-UNI-7ff1a6f9-22","ALV-UNI-7ff1a6f9-22",null,34.710122431629401,null,-1.68449,-1.0044989,{"$nulls":5},0,false,false,null,null,-4.7085066666666702,-4.9164705276489302,-4.79520463943481]
[1427,"Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1","ALV-UNI-7ff1a6f9-43","ALV-UNI-7ff1a6f9-43",null,31.544874926756702,null,-2.0237485,1.3437570000000001,{"$nulls":5},0,false,false,null,null,-4.7519186666666702,-4.9164705276489302,-4.79520463943481]
[1428,"Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1","ALV-UNI-7ff1a6f9-45","ALV-UNI-7ff1a6f9-45",0,null,null,3.5703830000000001,8.2332090000000004,null,null,0.98,0.94,null,null,false,false,"3-aminopyridine-like",null,-5.2668333333333202,-5.3399124145507804,-5.9673991203308097]
[1429,"O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1","ALV-UNI-7ff1a6f9-46","ALV-UNI-7ff1a6f9-46",10.9925,29.335000000000001,null,-2.5522445999999999,3.4262505000000001,null,null,0.9,0.38,null,null,false,false,"3-aminopyridine-like",null,-5.2523043333333197,-5.3399124145507804,-5.9673991203308097]
[1430,"COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1","ALV-UNI-7ff1a6f9-47","ALV-UNI-7ff1a6f9-47",0,17.05,null,3.4712445000000001,6.0932985000000004,null,null,0.95,0.91,null,null,false,false,"3-aminopyridine-like","x2581",-5.8553113333333204,-5.7917070388793901,-6.3164310455322301]
[1431,"Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1","PET-SGC-a8a902d9-1","PET-SGC-a8a902d9-1",null,0,null,-1.3688324999999999,4.2422005,{"$nulls":5},64.707629650000001,false,false,null,"x11225",-6.4149603333333296,-6.4868116378784197,-6.5597043037414604]
[1432,"CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1","BEN-DND-362d364a-10","BEN-DND-362d364a-10",-1.62,-1.2050000000000001,null,null,48.92015,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.3692783333333303,-6.4563803672790501,-6.3658342361450204]
[1433,"CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1","DAV-CRI-14a23e73-1","DAV-CRI-14a23e73-1",null,79.015000000000001,0.52561775972522495,98.382424999999998,94.622590000000002,0.46574984611393699,6.3318472799247498,0.99,0.99,99,null,false,true,null,null,-6.488416,-6.4039745330810502,-6.2393546104431197]
[1434,"O=C(CCl)NC(CO)c1cccc(Cl)c1","DAV-CRI-3edb475e-4","DAV-CRI-3edb475e-4",16.040826334679899,45.335204812505303,null,null,51.575189999999999,99.03,null,1,0.99,99,null,false,true,null,null,-6.5101950000000004,-6.7465071678161603,-6.5772323608398402]
[1435,"CC(NC(=O)CCl)c1cc(F)cc(Cl)c1","DAV-CRI-3edb475e-6","DAV-CRI-3edb475e-6",null,100,20.953252777380602,40.560690000000001,74.487764999999996,27.943832021848699,4.55371403802756,null,null,99,null,false,true,null,null,-5.5364723333333199,-5.5204720497131303,-5.8759956359863299]
[1436,"O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1","MAK-UNK-b1d4dcd7-3","MAK-UNK-b1d4dcd7-3",0,null,null,-20.9558,-13.82419,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.9629276666666602,-5.9728546142578098,-6.057861328125]
[1437,"COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1","FAR-UNI-a04c1544-1","FAR-UNI-a04c1544-1",null,0,null,1.0641172999999999,2.6138002,{"$nulls":5},0,false,false,null,null,-6.3805446666666601,-6.4184756278991699,-6.5597043037414604]
[1438,"CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1","MAK-UNK-9159f8ed-4","MAK-UNK-9159f8ed-4",null,0,null,5.1603180000000002,3.7018040000000001,null,null,0.98,0.99,null,0,false,false,null,null,-6.2926823333333202,-6.4932999610900897,-6.2480945587158203]
[1439,"CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1","MAK-UNK-9159f8ed-6","MAK-UNK-9159f8ed-6",0,null,null,0.86609250000000004,5.1890295000000002,null,null,1,0.99,null,null,false,false,null,null,-6.4663253333333301,-6.7119822502136204,-6.5772323608398402]
[1440,"CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1","MAK-UNK-9159f8ed-7","MAK-UNK-9159f8ed-7",0,11.23,null,null,35.684559999999998,null,null,0.99,0.86,null,null,false,false,null,null,-5.8040049999999903,-5.9033765792846697,-5.7734565734863299]
[1441,"CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21","PET-SGC-abcbce68-1","PET-SGC-abcbce68-1",0,0,null,null,-23.776499999999999,null,null,1,1,null,null,false,false,null,null,-7.26792033333333,-7.1841769218444798,-7.19439792633057]
[1442,"CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1","MAK-UNK-4c6b313a-1","MAK-UNK-4c6b313a-1",0,3.625,null,null,-20.606300000000001,null,null,0.99,1,null,null,false,false,null,null,-6.4820133333333398,-6.6396102905273402,-6.4438552856445304]
[1443,"CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1","MAK-UNK-6435e6c2-1","MAK-UNK-6435e6c2-1",0,null,null,2.3332510000000002,4.2079924499999999,null,null,1,1,null,null,false,false,null,"x0689",-6.4055836666666703,-6.5282840728759801,-6.4438552856445304]
[1444,"CC(=O)N1CCN(Cc2cccs2)CC1","MAK-UNK-6435e6c2-2","MAK-UNK-6435e6c2-2",96.732500000000002,95.74,{"$nulls":9},false,false,null,"x2779",-6.2979120000000002,-6.0316324234008798,-6.3898959159851101]
[1445,"CC(=O)N1CCN(Cc2ccsc2)CC1","MAK-UNK-6435e6c2-3","MAK-UNK-6435e6c2-3",98.454999999999998,97.38,{"$nulls":9},false,false,null,"x1386",-6.1063519999999896,-6.0018219947814897,-6.3898959159851101]
[1446,"CC(=O)Nc1cccc(N2CCCC2=O)c1","MAK-UNK-6435e6c2-4","MAK-UNK-6435e6c2-4",11.38,22.66,{"$nulls":9},false,false,null,"x1384",-6.3288296666666604,-6.37021684646606,-6.0707988739013699]
[1447,"CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1","MAK-UNK-6435e6c2-5","MAK-UNK-6435e6c2-5",0,null,null,6.2037829999999996,1.4342925,null,null,1,1,null,null,false,false,null,"x0691",-6.5494196666666697,-6.54054927825928,-6.4438552856445304]
[1448,"CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1","MAK-UNK-6435e6c2-6","MAK-UNK-6435e6c2-6",0,0,null,-1.4160759999999999,4.1838815,null,null,1,1,null,null,false,false,null,"x0755",-6.5749073333333197,-6.7661199569702104,-6.5772323608398402]
[1449,"CC1C(O)CCCN1Cc1ccccc1","MAK-UNK-6435e6c2-9","MAK-UNK-6435e6c2-9",null,null,99,{"$nulls":7},0,false,false,null,"x0464",-5.51277833333332,-5.5973167419433603,-5.9673991203308097]
[1450,"NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1","DAN-PUR-6788a628-2","DAN-PUR-6788a628-2",16.262234755005199,34.119471479741797,null,null,18.60511,null,null,1,1,null,null,false,true,null,null,-6.7711639999999997,-7.0728411674499503,-6.7830257415771502]
[1451,"CCC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21","RUT-UNI-630c5802-20","RUT-UNI-630c5802-20",-4.7850000000000001,40.085000000000001,null,null,48.30592,78.457969585156604,4.1053629351737602,0.99,0.73,99,null,false,false,null,null,-5.4074069999999903,-5.2363972663879403,-4.8686695098876998]
[1452,"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1","GER-UNI-05c7e912-1","GER-UNI-05c7e912-1",2.165982917,null,null,6.2301060000000001,11.89448,null,null,0.91,0.79,null,null,false,false,null,null,-5.9680033333333196,-5.9271297454834002,-6.3164310455322301]
[1453,"Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1","GIA-UNK-a79af1bc-1","GIA-UNK-a79af1bc-1",null,100,19.473886500304001,46.118944999999997,81.476354999999998,27.5566399208512,4.5597737386075199,null,null,99,null,false,true,null,null,-6.1771026666666602,-6.4246072769165004,-6.1613335609436]
[1454,"Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1","NIR-THE-0d6461ce-8","NIR-THE-0d6461ce-8",null,100,1.2355435022036201,95.149355,98.327614999999994,3.5743711802507199,5.4468003502175,{"$nulls":4},false,true,null,null,-5.1279033333333199,-5.2130384445190403,-5.9177308082580602]
[1455,"Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1","NIR-THE-c331be7a-1","NIR-THE-c331be7a-1",null,100,11.414636969018799,47.992229999999999,53.428809999999999,9.2293034507907592,5.0348310745854601,0.97,0.96,99,null,false,true,null,null,-5.2289276666666602,-5.3274793624877903,-5.9673991203308097]
[1456,"N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1","NIR-THE-c331be7a-2","NIR-THE-c331be7a-2",null,97.83,1.4410201540372101,98.75318,95.349185000000006,1.17209011887828,5.9310389952915603,1,0.99,99,null,false,true,null,"x10678",-5.4419099999999796,-5.6039581298828098,-5.9673991203308097]
[1457,"Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1","NIR-THE-c331be7a-6","NIR-THE-c331be7a-6",null,53.768038425265701,0.41979060218473502,98.062470000000005,99.746375,2.0041245685457501,5.6980752879192096,1,0.93,99,null,false,true,null,"x10513",-5.2312666666666603,-5.3399124145507804,-5.9673991203308097]
[1458,"O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1","GIA-UNK-30c7cb75-1","GIA-UNK-30c7cb75-1",0,-0.3,null,null,-18.565480000000001,null,null,0.99,1,null,null,false,false,null,null,-5.4159966666666497,-5.5029020309448198,-5.9177308082580602]
[1459,"O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1","GIA-UNK-30c7cb75-2","GIA-UNK-30c7cb75-2",0,0,null,null,-22.627300000000002,null,null,1,1,null,null,false,false,null,null,-6.0417916666666596,-5.9768710136413601,-6.3898959159851101]
[1460,"O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1","GIA-UNK-30c7cb75-3","GIA-UNK-30c7cb75-3",19.73,42.884999999999998,null,null,-27.422229999999999,null,null,1,1,null,null,false,false,null,null,-6.6974710000000002,-6.8306760787963903,-6.7183537483215297]
[1461,"CNCc1c[nH]c2ccc(F)cc12","DAR-DIA-eace69ff-36","DAR-DIA-eace69ff-36",3.0851406346071002,16.137097719332601,null,null,32.732320000000001,null,null,0.99,1,null,0,false,false,null,"x3351",-6.5615350000000001,-6.2899155616760298,-6.76525926589966]
[1462,"O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1","GIA-UNK-d2defdc3-1","GIA-UNK-d2defdc3-1",0,null,null,-14.42859,-20.601220000000001,null,null,1,1,null,null,false,false,null,null,-6.1205849999999904,-6.0018219947814897,-6.3898959159851101]
[1463,"O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1","GIA-UNK-d2defdc3-2","GIA-UNK-d2defdc3-2",0,0,null,null,-22.369720000000001,null,null,1,1,null,0,false,false,null,null,-5.78617566666665,-5.6674013137817401,-6.26676273345947]
[1464,"CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1","GIA-UNK-d2defdc3-3","GIA-UNK-d2defdc3-3",0,null,null,-19.4436,-19.4267,null,null,1,1.01,null,null,false,false,null,null,-5.5054836666666498,-5.5751314163207999,-5.9673991203308097]
[1465,"CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1","GIA-UNK-d2defdc3-4","GIA-UNK-d2defdc3-4",0,0,null,null,-15.37547,null,null,0.98,0.99,null,null,false,false,null,null,-5.6775676666666497,-5.6374998092651403,-5.9673991203308097]
[1466,"O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1","GIA-UNK-d2defdc3-6","GIA-UNK-d2defdc3-6",0,0,null,null,-27.9572,null,null,1,1,null,null,false,false,null,null,-5.76964266666665,-5.6956319808959996,-5.9673991203308097]
[1467,"O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1","GAB-FAC-880f6604-1","GAB-FAC-880f6604-1",0,0,null,20.422840000000001,29.469339999999999,null,null,0.99,0.94,null,0,false,false,null,null,-6.4466159999999899,-6.1547222137451199,-6.7155909538268999]
[1468,"O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1","VIR-GIT-7b3d3065-2","VIR-GIT-7b3d3065-2",0.50590639550000005,null,null,18.47409,31.384609999999999,null,null,1,1,null,null,false,true,null,null,-5.7031146666666501,-5.8318834304809597,-5.7694554328918501]
[1469,"CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1","VIR-GIT-7b3d3065-3","VIR-GIT-7b3d3065-3",-9.7614029000000005E-2,null,null,17.262574999999998,38.779299999999999,null,null,1,1,null,null,false,true,null,null,-5.7004819999999903,-5.72316217422485,-5.98439645767212]
[1470,"O=C(CC(=O)N1CCOCC1)NC1CCCCC1","GIA-UNK-3f36037a-1","GIA-UNK-3f36037a-1",0,0,null,19.809609999999999,6.0122309999999999,null,null,0.99,1,null,0,false,false,null,null,-6.1031056666666599,-6.0637483596801802,-5.9927892684936497]
[1471,"O=C(CC(=O)N1CCOCC1)Nc1ccccc1","GIA-UNK-3f36037a-2","GIA-UNK-3f36037a-2",0,0,null,null,-26.9467,null,null,1,1.01,null,0,false,false,null,null,-6.3332003333333304,-6.3070316314697301,-6.35520362854004]
[1472,"O=C(CC(=O)N1CCOCC1)NCc1ccccc1","GIA-UNK-3f36037a-6","GIA-UNK-3f36037a-6",0,0,null,-1.438364,15.132250000000001,null,null,0.99,1,null,121.7814419,false,false,null,null,-6.3909233333333297,-6.5190691947937003,-6.5069556236267099]
[1473,"O=C(CC(=O)Nc1ccncc1)Nc1ccccc1","GIA-UNK-3f36037a-7","GIA-UNK-3f36037a-7",0,0,null,null,11.967499999999999,null,null,1,1,null,null,false,false,null,null,-6.3946699999999899,-6.2807359695434597,-6.0558896064758301]
[1474,"CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1","DAN-LON-a5fc619e-3","DAN-LON-a5fc619e-3",null,100,0.51471476559320195,99.249174999999994,99.479460000000003,0.78400610101736101,6.1056805576881796,null,null,99,null,false,true,"piperazine-chloroacetamide",null,-5.2728909999999898,-5.2986526489257804,-5.9673991203308097]
[1475,"O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1","DAN-LON-a5fc619e-8","DAN-LON-a5fc619e-8",100,100,0.65545616525175798,82.2179,72.659679999999994,2.1668874893558998,5.6641636378358804,0.99,1,null,null,false,true,"piperazine-chloroacetamide",null,-5.5052253333333203,-5.5293941497802699,-5.9673991203308097]
[1476,"O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1","DAN-LON-a5fc619e-10","DAN-LON-a5fc619e-10",null,66.607327538247404,18.850715013122599,22.452909999999999,45.234625000000001,null,null,0.97,0.92,null,null,false,true,"piperazine-chloroacetamide",null,-5.26318999999999,-5.2986526489257804,-5.9673991203308097]
[1477,"CC(=O)NCCc1c[nH]c2ccc(O)cc12","JOH-MSK-a63bdd1d-4","JOH-MSK-a63bdd1d-4",null,null,99,null,null,99.5,{"$nulls":5},false,false,null,null,-6.1831680000000002,-6.4545130729675302,-6.3658342361450204]
[1478,"COc1ccc2[nH]cc(CCNC(C)=O)c2c1","JOH-MSK-35a8745a-1","JOH-MSK-35a8745a-1",0,null,null,1.3724099999999999,-0.96170144999999996,null,null,1,0.99,null,null,false,false,null,null,-6.1554073333333301,-6.2397770881652797,-5.9147682189941397]
[1479,"CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3","JOH-MSK-ec639444-2","JOH-MSK-ec639444-2",0,null,null,0.47348750000000001,6.6887445000000003,null,null,1,1,null,null,false,false,null,null,-5.6002153333333196,-5.6554489135742196,-5.9673991203308097]
[1480,"N#Cc1cncc(NC(=O)Nc2cccnc2)c1","CHR-SOS-363cfb78-1","CHR-SOS-363cfb78-1",null,17.4392113106647,null,7.0689070000000003,17.066025,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-6.7368869999999896,-6.9421920776367196,-6.89334964752197]
[1481,"Cc1ccncc1NC(=O)Nc1cncc(C#N)c1","CHR-SOS-363cfb78-2","CHR-SOS-363cfb78-2",null,15.54,null,3.6731950000000002,3.9632499999999999,null,null,1,1,null,493.26514370000001,false,false,"3-aminopyridine-like",null,-6.6403506666666603,-6.9126815795898402,-6.55002737045288]
[1482,"CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1","GIA-UNK-595fac82-2","GIA-UNK-595fac82-2",0,0,null,null,19.1599,null,null,1,1,null,null,false,false,null,null,-6.1864480000000004,-6.2950105667114302,-6.2393546104431197]
[1483,"CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1","GIA-UNK-595fac82-3","GIA-UNK-595fac82-3",0.65013513030749703,2.1512640333088902,null,null,-25.32197,null,null,1,1,null,null,false,false,null,null,-6.6211929999999901,-6.8774461746215803,-6.5772323608398402]
[1484,"CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1","GIA-UNK-595fac82-4","GIA-UNK-595fac82-4",4.8887649761233298,0,null,null,-16.326530000000002,null,null,1,1,null,null,false,false,null,null,-6.4955756666666602,-6.7661199569702104,-6.5772323608398402]
[1485,"CNC(=O)OC1CCN(Cc2ccccc2)CC1","GIA-UNK-595fac82-5","GIA-UNK-595fac82-5",0.82424031861152303,0,null,null,17.614419999999999,null,null,0.99,1,null,null,false,false,null,null,-5.6658026666666501,-5.6809124946594203,-5.98439645767212]
[1486,"O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O","CHR-SOS-7098f804-1","CHR-SOS-7098f804-1",null,20.980152169149399,null,null,-22.82544,{"$nulls":6},false,false,null,null,-6.3234299999999903,-6.34661865234375,-6.0707988739013699]
[1487,"O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1","CHR-SOS-7098f804-2","CHR-SOS-7098f804-2",1.3080033175553301,null,null,-10.83268,-11.42961,null,null,0.76,0.56999999999999995,null,null,false,false,null,null,-5.7440716666666498,-5.7358961105346697,-5.8759956359863299]
[1488,"O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O","CHR-SOS-7098f804-3","CHR-SOS-7098f804-3",2.7992195909672999,5.9965688343251999,null,-7.2431890000000001,-15.617839999999999,null,null,0.96,0.96,null,0,false,false,null,null,-6.5002209999999998,-6.4111747741699201,-6.2119202613830602]
[1489,"O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O","CHR-SOS-7098f804-4","CHR-SOS-7098f804-4",7.1447775624999998,null,null,5.4690374999999998,5.5752195000000002,null,null,0.91,0.7,null,null,false,false,null,null,-5.8019026666666598,-5.8105883598327601,-5.9494605064392099]
[1490,"O=C(Nc1ccccc1)c1cc(Cl)ccc1O","CHR-SOS-7098f804-7","CHR-SOS-7098f804-7",0,null,null,3.7462360000000001,8.4149875000000005,null,null,1,0.89,null,null,false,false,null,null,-6.1231416666666503,-5.9181222915649396,-6.4162273406982404]
[1491,"O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O","CHR-SOS-7098f804-10","CHR-SOS-7098f804-10",15.5016110318792,65.927637676999396,null,66.787599999999998,75.233310000000003,24.184515598768101,4.6164626068444203,1,0.98,99,0,false,false,null,null,-6.2498693333333204,-6.4912290573120099,-6.1613335609436]
[1492,"O=C(Nc1cccnc1)c1cc(Cl)ccc1O","CHR-SOS-7098f804-11","CHR-SOS-7098f804-11",0,null,null,18.330010000000001,22.782900000000001,null,null,1,0.89,null,null,false,false,null,null,-6.5921459999999996,-6.6334905624389604,-6.5138530731201199]
[1493,"O=C(Nc1cccnc1)c1cccc(Cl)c1","CHR-SOS-7098f804-12","CHR-SOS-7098f804-12",0,null,null,5.4746170000000003,6.6733630000000002,null,null,1,0.92,null,null,false,false,null,null,-5.2755763333333299,-5.3532972335815403,-5.9673991203308097]
[1494,"O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1","CHR-SOS-7098f804-14","CHR-SOS-7098f804-14",2.1290240288373798,null,null,47.433900000000001,60.368139999999997,39.068781630213003,4.4081701321467497,1,0.97,99,124.77506813081099,false,false,null,null,-4.7721296666666699,-4.9164705276489302,-4.79520463943481]
[1495,"O=C(Nc1cnccc1Cl)c1cccc(Cl)c1","CHR-SOS-7098f804-21","CHR-SOS-7098f804-21",0,10.516644145165101,null,-2.2956029999999998,3.2322190000000002,null,null,1,1,null,236.9067368,false,false,null,null,-5.45252133333332,-5.5689821243286097,-5.6829943656921396]
[1496,"O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1","GIA-UNK-eaadd1d4-1","GIA-UNK-eaadd1d4-1",0.98,5.3449999999999998,null,2.9002729999999999,6.2650335000000004,null,null,1,1,null,null,false,false,null,null,-5.8603893333333197,-5.7229642868042001,-6.26676273345947]
[1497,"O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1","GIA-UNK-eaadd1d4-3","GIA-UNK-eaadd1d4-3",0,0,null,1.873227,5.5178570000000002,null,null,1,0.99,null,null,false,false,null,null,-6.3764736666666604,-6.2661461830139196,-6.4332246780395499]
[1498,"O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1","TRI-UNI-97428359-1","TRI-UNI-97428359-1",0,0,null,null,12.482659999999999,null,null,0.99,0.99,null,null,false,false,null,null,-5.0136283333333296,-5.2063341140747097,-4.72131299972534]
[1499,"O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1","CHR-SOS-f7373dd1-4","CHR-SOS-f7373dd1-4",0,13.88,null,null,3.982564,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-4.98410466666666,-5.0953998565673801,-5.4096655845642099]
[1500,"N#Cc1ccc(NC(=O)Nc2cccnc2)cc1","ANN-UNI-26382800-3","ANN-UNI-26382800-3",0,null,null,5.8158525000000001,11.55569,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.4948319999999997,-6.6767468452453604,-6.5772323608398402]
[1501,"N#Cc1cccc(CC(=O)Nc2cccnc2)c1","ANN-UNI-26382800-5","ANN-UNI-26382800-5",0,11.54,null,11.40413,24.960989999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x2600",-6.5399779999999996,-6.4347729682922399,-6.2119202613830602]
[1502,"COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1","ANN-UNI-26382800-6","ANN-UNI-26382800-6",0,2.4849999999999999,null,5.1061145000000003,9.7948880000000003,null,null,0.96,0.94,null,null,false,false,"3-aminopyridine-like",null,-6.4578363333333302,-6.4131240844726598,-6.2393546104431197]
[1503,"Cc1ncncc1NC(=O)Nc1ccccc1","HAN-NEW-5f56c3bc-1","HAN-NEW-5f56c3bc-1",6.04,20.105,null,-2.0625485000000001,-0.62778239999999996,null,null,0.99,0.99,null,null,false,false,"3-aminopyridine-like",null,-6.5830056666666596,-6.6568317413330096,-6.5138530731201199]
[1504,"NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1","DUN-NEW-f8ce3686-1","DUN-NEW-f8ce3686-1",0,0,null,-22.230429999999998,-22.965450000000001,null,null,1,1,null,0,false,false,null,null,-6.6778593333333296,-6.4719696044921902,-6.4963250160217303]
[1505,"CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12","DUN-NEW-f8ce3686-13","DUN-NEW-f8ce3686-13",0,0,null,null,6.558351,null,null,0.97,0.96,null,0,false,false,null,null,-6.5433793333333199,-6.3191442489623997,-6.4466567039489702]
[1506,"CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21","DUN-NEW-f8ce3686-14","DUN-NEW-f8ce3686-14",0,null,null,4.6778930000000001,-5.4568349999999999,null,null,1,1,null,0,false,false,null,"x10049",-7.3202429999999898,-7.3380432128906197,-7.3269667625427202]
[1507,"CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1","DUN-NEW-f8ce3686-22","DUN-NEW-f8ce3686-22",87.544914090810394,95.919167978427694,3.3085832945832099,64.636470000000003,69.457809999999995,10.562354385868,4.9762392652469796,1,1,99,null,false,true,"piperazine-chloroacetamide",null,-6.6604186666666703,-6.7727341651916504,-6.6552534103393599]
[1508,"O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1","DUN-NEW-f8ce3686-23","DUN-NEW-f8ce3686-23",null,80.327339893173203,8.5476212551770896,58.044055,74.503259999999997,13.878305297888,4.8576635630390097,0.89,0.66,99,null,false,true,null,"x10899",-6.5908293333333301,-6.7428283691406197,-6.4507527351379403]
[1509,"CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12","DUN-NEW-f8ce3686-24","DUN-NEW-f8ce3686-24",null,100,11.506779981436599,62.807814999999998,85.678259999999995,17.360829751983601,4.7604295217807202,0.95,0.95,null,null,false,true,"piperazine-chloroacetamide","x10506",-6.2665566666666601,-6.3881454467773402,-6.1613335609436]
[1510,"CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1","DUN-NEW-f8ce3686-25","DUN-NEW-f8ce3686-25",null,73.33,99,23.866050000000001,26.0974,null,null,0.96,0.89,null,null,false,true,null,null,-5.7146053333333198,-5.7780055999755904,-5.79052639007568]
[1511,"COc1cc(Cl)cc(OC(=O)Nc2cccnc2)c1","AGN-NEW-891393a6-1","AGN-NEW-891393a6-1",null,100,1.5134895531975401,74.31908,87.533850000000001,6.6844204454462899,5.1749362410954403,1,1,99,0,false,false,null,null,-6.221006,-6.1941871643066397,-6.1488199234008798]
[1512,"N#Cc1cccc(CNc2ccc(O)cc2)c1","MIH-UNI-6b9ca91a-5","MIH-UNI-6b9ca91a-5",19.760367766678701,22.683368340360701,null,9.725009,2.3156650000000001,null,null,1,1,null,0,false,false,null,null,-6.1419976666666498,-5.9181222915649396,-6.4162273406982404]
[1513,"O=S(=O)(NCCc1ccccc1)c1ccoc1","MIH-UNI-6b9ca91a-6","MIH-UNI-6b9ca91a-6",0,16.545000000000002,null,null,-24.45017,null,null,1,1,null,null,false,false,null,null,-6.56488433333333,-6.7275633811950701,-6.5772323608398402]
[1514,"NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1","DUN-NEW-d8381160-1","DUN-NEW-d8381160-1",0,0,null,null,-24.74737,null,null,1,1,null,null,false,false,null,"x2929",-6.3369859999999996,-6.3954839706420898,-6.1027808189392099]
[1515,"Cc1cccc(CC(=O)Nc2cccnc2C#N)c1","AGN-NEW-c7b24fe3-3","AGN-NEW-c7b24fe3-3",0,null,null,8.3990170000000006,-5.9393919999999998,null,null,1,1,null,0,false,false,"3-aminopyridine-like",null,-5.8072579999999903,-5.9063911437988299,-5.86399126052856]
[1516,"N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1","AGN-NEW-c7b24fe3-4","AGN-NEW-c7b24fe3-4",0,0,null,-10.232290000000001,-15.721030000000001,null,null,0.99,1,null,0,false,false,"3-aminopyridine-like",null,-5.8645659999999902,-6.11077833175659,-6.0753893852233896]
[1517,"C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1","AGN-NEW-c7b24fe3-5","AGN-NEW-c7b24fe3-5",null,7.9341324474574799,null,-2.0089980000000001,3.6197355,{"$nulls":5},0,false,false,"3-aminopyridine-like",null,-5.3456836666666501,-5.4345664978027299,-5.9673991203308097]
[1518,"C#Cc1ccc(CNC(=O)N2CCOCC2)cc1","PAT-GYR-359dbb24-1","PAT-GYR-359dbb24-1",0,0,null,1.3952716000000001,2.4609234999999998,null,null,1,1,null,null,false,false,null,null,-5.8170529999999898,-5.8884625434875497,-5.7734565734863299]
[1519,"COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC","ANT-LOU-17aa1493-2","ANT-LOU-17aa1493-2",0.45611441082051102,null,null,-9.4007349999999992,4.0546899999999999,null,null,0.99,0.92,null,null,false,false,null,null,-6.3365226666666601,-6.4310107231140101,-6.35520362854004]
[1520,"CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1","KIM-UNI-2ee5d8f9-1","KIM-UNI-2ee5d8f9-1",0,0,null,null,6.3403999999999998,null,null,0.99,0.97,null,null,false,false,null,null,-6.4081456666666599,-6.2390027046203604,-6.4332246780395499]
[1521,"COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1","ANT-STE-dbb91f63-1","ANT-STE-dbb91f63-1",null,24.091326590118602,null,10.878841,24.947395,{"$nulls":6},false,true,"piperazine-chloroacetamide",null,-6.466628,-6.41750144958496,-6.1808018684387198]
[1522,"O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1","JOR-UNI-2fc98d0b-6","JOR-UNI-2fc98d0b-6",null,59.359438863646098,99,24.350455,49.617899999999999,{"$nulls":5},220.10937465140699,false,false,"3-aminopyridine-like","x10237",-5.1846236666666501,-5.3134508132934597,-4.79520463943481]
[1523,"O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1","JOR-UNI-2fc98d0b-12","JOR-UNI-2fc98d0b-12",null,78.944653844264494,3.3003566403259401,83.330629999999999,88.791674999999998,3.0566719642303601,5.5147511663667599,null,null,99,null,false,false,"3-aminopyridine-like","x10236",-4.65994333333333,-4.9164705276489302,-4.79520463943481]
[1524,"CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1","ADA-UNI-f8e79267-2","ADA-UNI-f8e79267-2",null,-18.572494765315501,null,-16.999389999999998,-3.1753485000000001,null,null,0.98,0.99,null,118.2326077,false,false,"3-aminopyridine-like","x10889",-6.6251766666666603,-6.8585023880004901,-6.5772323608398402]
[1525,"CNCCC(C(=O)Nc1cccnc1)c1ccccc1","ADA-UNI-f8e79267-5","ADA-UNI-f8e79267-5",null,2.1940968934999998,null,-5.6920500000000001,1.5463741,null,null,1,1,null,172.627820796202,false,false,"3-aminopyridine-like","x10421",-6.1764036666666602,-6.4246072769165004,-6.1613335609436]
[1526,"CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1","PAT-UNK-b2d83456-1","PAT-UNK-b2d83456-1",0,null,null,-0.33889200000000003,6.5935325000000002,null,null,1,0.99,null,null,false,false,null,null,-6.6131279999999997,-6.4232425689697301,-6.4332246780395499]
[1527,"CS(=O)(=O)NCCc1cccc(O)c1","ANT-DIA-b7f58f21-2","ANT-DIA-b7f58f21-2",-2.4474999999999998,1.4550000000000001,null,-1.8010535000000001,4.4514699999999997E-2,null,null,1,1,null,null,false,false,null,null,-6.7276003333333296,-6.9421920776367196,-6.89334964752197]
[1528,"CS(=O)(=O)NCCc1ccccc1O","ANT-DIA-b7f58f21-3","ANT-DIA-b7f58f21-3",0,0,null,null,14.42441,null,null,1,1,null,null,false,false,null,null,-6.6581179999999902,-6.9379186630248997,-6.55002737045288]
[1529,"O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1","TRY-UNI-1fd04853-5","TRY-UNI-1fd04853-5",1.9811308425,null,null,7.7282865000000003,9.0260615000000008,null,null,1,0.96,null,null,false,false,null,null,-5.8841369999999804,-5.8888754844665501,-6.0408639907836896]
[1530,"O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1","TRY-UNI-1fd04853-7","TRY-UNI-1fd04853-7",0,null,null,2.9880005000000001,3.447241,null,null,1,0.95,null,null,false,false,null,null,-5.8835813333333196,-5.8755240440368697,-5.7564592361450204]
[1531,"N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1","TRY-UNI-1fd04853-8","TRY-UNI-1fd04853-8",1.118523639,null,null,2.4351544999999999,1.7144045000000001,null,null,1,0.99,null,null,false,false,null,null,-6.4641590000000004,-6.4347729682922399,-6.2119202613830602]
[1532,"O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1","TRY-UNI-1fd04853-9","TRY-UNI-1fd04853-9",0,null,null,2.5836834999999998,8.4511955000000007,null,null,1,0.98,null,null,false,false,null,null,-6.3434660000000003,-6.5258407592773402,-6.4507527351379403]
[1533,"N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1","TRY-UNI-1fd04853-10","TRY-UNI-1fd04853-10",0,null,null,-23.20646,-17.238499999999998,null,null,0.97,0.98,null,0,false,false,null,null,-6.2169393333333298,-6.4928421974182102,-6.3658342361450204]
[1534,"O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1","TRY-UNI-1fd04853-11","TRY-UNI-1fd04853-11",0,null,null,1.54883605,4.1642875000000004,null,null,1,1,null,null,false,false,null,null,-6.2261233333333301,-6.2357139587402299,-6.2393546104431197]
[1535,"N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1","TRY-UNI-1fd04853-12","TRY-UNI-1fd04853-12",0,null,null,4.1464193500000004,0.61552145000000003,null,null,1,1,null,null,false,false,null,null,-6.2532750000000004,-6.5124549865722701,-6.3658342361450204]
[1536,"Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1","TRY-UNI-714a760b-3","TRY-UNI-714a760b-3",null,null,8.2016980595364792,null,null,4.2223397638230402,5.3744468227534901,null,null,null,233.51043319999999,false,false,"3-aminopyridine-like","x11317",-6.4761583333333297,-6.6782722473144496,-6.3727316856384304]
[1537,"Cc1ccncc1NC(=O)Cc1ccccc1","TRY-UNI-714a760b-5","TRY-UNI-714a760b-5",-0.63,16.100000000000001,null,8.1878344999999992,19.47383,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-5.9702753333333201,-5.9447617530822798,-6.3164310455322301]
[1538,"Cc1ccncc1NC(=O)Cc1cccc(Cl)c1","TRY-UNI-714a760b-6","TRY-UNI-714a760b-6",20.025239299999999,null,13.895164921785099,61.634345000000003,81.756960000000007,24.566619195442499,4.6096546060672798,1,1,99,null,false,false,"3-aminopyridine-like","x2646",-5.2660356666666601,-5.3712420463562003,-5.7735290527343803]
[1539,"Cc1ccncc1NC(=O)Nc1cccc(Cl)c1","TRY-UNI-714a760b-12","TRY-UNI-714a760b-12",25.5825,64.135000000000005,45.6892627861479,32.144970000000001,58.708674999999999,64.413610514430204,4.1910223570690901,0.99,0.96,99,null,false,false,"3-aminopyridine-like","x2908",-6.4110023333333297,-6.4850478172302202,-6.7827873229980504]
[1540,"Cc1ccncc1NC(=O)C(C)C1CCCCC1","TRY-UNI-714a760b-16","TRY-UNI-714a760b-16",null,0,null,9.2934345,18.376635,null,null,1,1,null,84.119769154966704,false,false,"3-aminopyridine-like","x11044",-5.1047746666666596,-5.2264232635498002,-5.9177308082580602]
[1541,"Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1","TRY-UNI-714a760b-18","TRY-UNI-714a760b-18",20.378302949999998,null,12.9676931084341,58.020240000000001,78.712694999999997,26.179637691562501,4.5820363680848804,1,1,99,null,false,false,"3-aminopyridine-like","x2649",-4.7556539999999998,-4.9647188186645499,-4.79520463943481]
[1542,"Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1","TRY-UNI-714a760b-19","TRY-UNI-714a760b-19",null,null,32.221063872769001,null,null,16.065560061199498,4.7941041299164597,null,null,null,217.29577839999999,false,false,"3-aminopyridine-like","x11318",-6.7488423333333296,-6.98671531677246,-6.89334964752197]
[1543,"Cc1ccncc1NC(=O)Cc1cccc(C#N)c1","TRY-UNI-714a760b-20","TRY-UNI-714a760b-20",20.495000000000001,52.68,43.847050990618897,33.561644999999999,58.318795000000001,61.330272009433401,4.2123251091436797,1,1.01,99,null,false,false,"3-aminopyridine-like","x2572",-6.3965713333333296,-6.4185366630554199,-6.2119202613830602]
[1544,"Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1","TRY-UNI-714a760b-22","TRY-UNI-714a760b-22",21.022500000000001,58.414999999999999,45.311923423845599,35.408929999999998,61.411194999999999,54.9421036995899,4.2600947157266704,1,1,99,null,false,false,"3-aminopyridine-like","x2912",-6.5477489999999996,-6.2899155616760298,-6.76525926589966]
[1545,"Cc1ccncc1NC(=O)Nc1cccc(C#N)c1","TRY-UNI-714a760b-24","TRY-UNI-714a760b-24",23.7925,55.704999999999998,49.329213054573202,19.372420000000002,44.289915000000001,99.01,null,1,0.97,99,null,false,false,"3-aminopyridine-like",null,-6.5480056666666604,-6.7465071678161603,-6.5772323608398402]
[1546,"N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1","WAR-XCH-eb7b662f-2","WAR-XCH-eb7b662f-2",6.7824999999999998,36.54,null,23.03763,43.902085,99.01,null,0.99,0.88,99,null,false,false,"3-aminopyridine-like",null,-6.5419413333333303,-6.7661199569702104,-6.5772323608398402]
[1547,"O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1","WAR-XCH-eb7b662f-4","WAR-XCH-eb7b662f-4",null,19.4402401612458,null,4.4339550000000001,21.225750000000001,{"$nulls":5},203.425284,false,false,"3-aminopyridine-like",null,-6.47381899999999,-6.6593284606933603,-6.3727316856384304]
[1548,"Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1","WAR-XCH-eb7b662f-5","WAR-XCH-eb7b662f-5",0,35.39,null,null,12.72043,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.2663873333333298,-6.2218017578125,-6.4808545112609899]
[1549,"Cc1ccc(NC(=O)Nc2cccnc2)s1","DAR-DIA-842b4336-3","DAR-DIA-842b4336-3",2.6175000000000002,28.585000000000001,null,1.901842,11.32011,null,null,1,0.96,null,null,false,false,"3-aminopyridine-like","x2608",-6.4058206666666599,-6.5400061607360804,-6.3727316856384304]
[1550,"O=C(Nc1cccnc1)Nc1ccc(Cl)s1","DAR-DIA-842b4336-4","DAR-DIA-842b4336-4",0,35.74,null,8.8541305000000001,23.748390000000001,null,null,0.99,0.95,null,null,false,false,"3-aminopyridine-like",null,-6.5390699999999997,-6.7661199569702104,-6.5772323608398402]
[1551,"Cc1coc(NC(=O)Nc2cccnc2)n1","DAR-DIA-842b4336-7","DAR-DIA-842b4336-7",2.7574999999999998,8.5150000000000006,null,2.9070654999999999,8.8555589999999995,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.5165286666666598,-6.7824115753173801,-6.5772323608398402]
[1552,"O=C(Cc1ccc(Cl)s1)Nc1cccnc1","DAR-DIA-842b4336-13","DAR-DIA-842b4336-13",0,null,null,0.92202214999999998,11.50041,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x2643",-6.5050460000000001,-6.4128670692443803,-6.3024549484252903]
[1553,"Cc1cnc(CC(=O)Nc2cccnc2)o1","DAR-DIA-842b4336-16","DAR-DIA-842b4336-16",0,0,null,null,-9.9068749999999994,null,null,0.99,1,null,null,false,false,"3-aminopyridine-like",null,-6.6300223333333301,-6.6730680465698198,-6.5138530731201199]
[1554,"Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1","DAR-DIA-842b4336-18","DAR-DIA-842b4336-18",null,7.4235251959999999,null,23.743935,8.2806934999999999,null,null,1,0.96,null,0,false,false,"3-aminopyridine-like",null,-5.7177826666666496,-5.7691063880920401,-5.6004285812377903]
[1555,"N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1","DAR-DIA-23aa0b97-1","DAR-DIA-23aa0b97-1",0,null,null,2.7430404500000001,2.9103889999999999,null,null,1,0.95,null,null,false,false,"3-aminopyridine-like",null,-6.5402336666666603,-6.3068814277648899,-6.4332246780395499]
[1556,"N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1","DAR-DIA-23aa0b97-2","DAR-DIA-23aa0b97-2",null,0,null,-0.38351400000000002,7.7528E-2,{"$nulls":5},175.81657591972899,false,false,"3-aminopyridine-like",null,-6.4942013333333204,-6.7661199569702104,-6.5772323608398402]
[1557,"N#Cc1cccc(NC(=O)Nc2cccnc2)c1","DAR-DIA-23aa0b97-5","DAR-DIA-23aa0b97-5",0,null,null,6.2129409999999998,10.279247,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.4381963333333303,-6.6085119247436497,-6.3727316856384304]
[1558,"N#Cc1cncc(NC(=O)Cc2cccnc2)c1","DAR-DIA-23aa0b97-6","DAR-DIA-23aa0b97-6",null,0,null,0.21606449999999999,-6.0915000000000101E-2,{"$nulls":5},201.547922192812,false,false,"3-aminopyridine-like","x10178",-6.5559229999999999,-6.7471761703491202,-6.5772323608398402]
[1559,"N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1","DAR-DIA-23aa0b97-8","DAR-DIA-23aa0b97-8",9.0850000000000009,48.4,null,null,57.24192,54.272963984987797,4.2654164598435198,1,1,99,null,false,false,"3-aminopyridine-like",null,-6.6468866666666599,-6.9126815795898402,-6.55002737045288]
[1560,"N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1","DAR-DIA-23aa0b97-11","DAR-DIA-23aa0b97-11",0,19.905000000000001,null,null,47.315240000000003,63.554925204043698,4.1968507880516599,1,0.91,99,null,false,false,"3-aminopyridine-like",null,-6.5264056666666699,-6.4527015686035201,-6.3024549484252903]
[1561,"O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1","DAR-DIA-23aa0b97-12","DAR-DIA-23aa0b97-12",0,null,null,5.9493315000000004,9.3436955000000008,null,null,0.99,0.97,null,null,false,false,"3-aminopyridine-like",null,-6.0096316666666496,-5.9603400230407697,-6.0408639907836896]
[1562,"Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1","DAR-DIA-23aa0b97-13","DAR-DIA-23aa0b97-13",15.185,39.42,null,null,14.959379999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x2964",-6.5972006666666596,-6.7471761703491202,-6.5772323608398402]
[1563,"O=C(Nc1cccnc1)Nc1cccc(Cl)c1","DAR-DIA-23aa0b97-14","DAR-DIA-23aa0b97-14",null,44.059823763317198,null,12.857860000000001,30.92173,null,null,0.98,0.99,null,175.949513168805,false,false,"3-aminopyridine-like","x10996",-5.7780699999999898,-5.8904118537902797,-5.86399126052856]
[1564,"O=C(Nc1cccnc1)Nc1cncc(Cl)c1","DAR-DIA-23aa0b97-15","DAR-DIA-23aa0b97-15",0,-7.4999999999999997E-2,null,null,16.821870000000001,null,null,1,1,null,null,false,false,"3-aminopyridine-like",null,-6.2466043333333303,-6.5211348533630398,-6.3658342361450204]
[1565,"N#Cc1cncc(CC(=O)Nc2cccnc2)c1","DAR-DIA-23aa0b97-17","DAR-DIA-23aa0b97-17",6.5774999999999997,12.695,null,6.610398,21.805804999999999,null,null,1,1,null,null,false,false,"3-aminopyridine-like","x2569",-6.5550750000000004,-6.7471761703491202,-6.5772323608398402]
[1566,"N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1","DAR-DIA-23aa0b97-19","DAR-DIA-23aa0b97-19",68.209999999999994,85.16,14.6410907533078,48.731524999999998,73.019885000000002,26.680129178037099,4.5738120720128803,0.99,0.98,null,null,false,false,"3-aminopyridine-like",null,-5.9616296666666599,-5.8498392105102504,-6.3164310455322301]
[1567,"O=C(Cc1cncc2ccccc12)Nc1ccccc1","DAR-DIA-23aa0b97-20","DAR-DIA-23aa0b97-20",27.82,62.475000000000001,45.077469206238902,31.643370000000001,57.793869999999998,57.4696696866732,4.2405612990150301,1,0.98,99,null,false,false,"3-aminopyridine-like","x2563",-4.9644976666666603,-5.0345907211303702,-5.4096655845642099]
[1568,"CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1","ANT-DIA-3c79be55-4","ANT-DIA-3c79be55-4",0,null,null,0.46938249999999998,6.2614200000000002,null,null,1,1,null,null,false,false,null,null,-6.5941676666666602,-6.9026832580566397,-6.5772323608398402]