path: root/data/training_log10-cv-0.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-1.1169311570872407,-0.1491266997426143,-2.6138305903657875,0.37996827619130635
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.9579675172771182,0.47171335503894035,,
OCC(CO)O,-0.9062377588079469,-1.8735472827377653,-1.7701674200881121,-0.04230809752778164
OCC(CCl)O,-0.778733732952456,1.28425735093239,-1.904522212887338,0.3470547469824261
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.670555483516301,0.5145909236774223,-2.0608436396357845,0.7197326726031823
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5199215008263097,-1.2981322917796099,-2.212679901470192,1.1728368998175722
CC1CCC(C(C1)O)C(C)C,-0.5110166235457795,-0.5791888919086445,-1.9633142777649195,0.9412810306733607
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4912406155922292,0.29065370490612896,-2.513957664983351,1.5314764337988929
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.47757723855769485,-1.2234180569052944,-2.427865057125161,1.4727105800097715
ClCCP(=O)(O)O,-0.4173888545330251,0.01317015194810528,-1.0184892563029004,0.18371154723685024
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.37926156432046315,0.26105304667829976,-1.6125274986232234,0.8540043699822972
Nc1ccc(c(c1)N)O,-0.35755973694068327,0.6959836634792338,-1.7526686168338865,1.0375491429525199
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3298808418360115,-0.3335681749239878,-2.074956380010451,1.4151946963384279
CCCOC(=O)c1ccc(cc1)O,-0.3287870078519403,-0.9203372888854956,-2.3361878555337463,1.6786138398298658
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.31054296820064653,0.49322784366936995,-1.7104538227816461,1.0893678863803533
C[N]1(C)CCCCC1,-0.30661922216034493,-0.11839701195157529,-1.399960965565957,0.7867225212452671
ClCC[N+](C)(C)C.[Cl-],-0.2952320118521809,0.10193883123023993,-1.170803382853849,0.5803393591494874
CCOC(=O)c1ccccc1C(=O)OCC,-0.22655931006693247,-1.300073495267144,-1.7431639796793958,1.2900453595455308
Oc1ccccc1,-0.18556052513070342,-0.5629111450476486,-1.7563638924284781,1.3852428421670715
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.1692523879295212,0.00221620394895718,-2.048359517357263,1.7098547414982204
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.12472571410424296,1.8563607647254567,-1.8115506034504192,1.562099175241933
OCCNc1ccc(cc1OCCO)N(=O)=O,-0.1221755892895562,0.024388995821753138,-2.0521494047443087,1.8077982261651961
OCC(C1OC(=O)C(=C1O)O)O,-0.12053503615817701,-1.0921270756293922,-3.228362513753621,2.987292441437267
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.11526371285981032,-0.6097651056927426,-2.236773409433458,2.0062459837138373
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.10574683247856029,3.066963437904847,-1.759822678027733,1.5483290130706127
CCCOC(=O)NCCCN(C)C.Cl,-0.08969326535704662,0.17556824925514547,-1.1713953356878066,0.9920088049737135
CCCOC(=O)NCCCN(C)C,-0.04738154517305664,-0.557735717818272,-1.3712586369283273,1.276495546582214
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.042448149341336214,-0.08253405287271362,-0.7658061364308915,0.680909837748219
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.01613304894482986,-0.5235904048292048,-1.6233923260478333,1.5911262281581735
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.012105752410010098,-0.6264019650606861,-1.3409257808531927,1.3167142760331725
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.009823965813735663,0.7609258617641064,-1.4877060976727572,1.468058166045286
OC(=O)c1ccc(cc1N)N(=O)=O,-0.009707605082735604,-0.8133274093241547,-1.6488092827841763,1.629394072618705
COC(=O)c1ccccc1C(=O)OC,0.008220124104705582,-1.0128372247051722,-1.7514495344418053,1.7678897826512163
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.02328644970887583,-0.07509896249967626,-1.3382621358378763,1.384835035255628
Nc1ccc(cc1)O,0.03057310644826953,-0.7983951029360405,-1.582434429723119,1.643580642619658
OCCO,0.04346876394221359,-1.1709068089307477,-2.2778713268469755,2.364808854731403
Oc1cccc2c1nccc2,0.0490381387442141,0.00650645523101598,-1.3195609191151616,1.4176371966035897
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.05342038050399703,1.050863812602303,-0.8490915314846208,0.9559322924926148
Oc1ccccc1c1ccccc1,0.0690475760919076,-0.4941128329258674,-1.282278817626588,1.4203739698104032
ClCC[N+](C)(C)C,0.07767527643281072,-0.025387799890407722,-1.3333457870834216,1.4886963399490432
CSC(=O)c1cccc2c1snn2,0.09283800601953326,0.33646868040700656,-2.0046427198273933,2.19031873186646
ClCC[N](C)(C)C,0.0936473646915286,-0.3507905474264569,-0.9952714409569527,1.1825661703400099
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.09600310848810122,-0.6072297750805989,-1.3922788171149045,1.584285034091107
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10322152911956309,0.7526160071097443,-1.2554052282388595,1.4618482864779856
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.10630467305329055,-0.07532793416325864,-1.3810509548853838,1.593660300991965
COC(=O)c1ccc(cc1)C(=O)OC,0.11351771847159559,0.19130299738850176,-1.5349501166903883,1.7619855536335796
COc1ccc(c(c1)OC)N,0.11735141311505679,-0.2557065825826247,-1.4357158794438791,1.6704187056739928
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.1193048045659067,0.6716023589026847,-1.426445803104136,1.6650554122359493
OC(=O)c1ccccc1N,0.11952875280165408,-1.3023309286843994,-1.4356891526072602,1.6747466582105681
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.12113435735205501,-0.1774499209718248,-1.7296238251040714,1.9718925398081812
CC=Cc1ccc(cc1)OC,0.12846084593695042,-0.3657125618924928,-1.2222994360896535,1.4792211279635545
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.13018170562405904,3.207356212694859,-1.8318643496933729,2.092227760941491
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.13520239633462008,-0.2291345059654671,-1.3796592952999496,1.6500640879691897
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.13903977589639965,0.742513420926119,-1.087829304265028,1.3659088560578274
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.14165090015059692,1.1520080543334354,-0.9324944568513048,1.2157962571524987
OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
C[N+]1(C)CCCCC1.[Cl-],0.15553679795671363,-0.45648377111502847,-1.1178701625529068,1.4289437584663343
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.15557366318731883,1.5156004979460933,-1.2103801278094528,1.5215274541840904
CN1CCC(CC1)C1CCN(CC1)C,0.1588423308553826,1.8027121763991545,-0.7961474370069334,1.1138320987176986
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.163954262505097,-0.6343160172184156,-1.4177560741555941,1.745664599165788
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.16707046560396016,1.6296719922204896,-1.0132999000240805,1.3474408312320008
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16889427740692142,0.08181233864107436,-1.159924904629225,1.497713459443068
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.18107687351955418,0.8640764377019816,-0.9906512501208339,1.3528049971599423
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.18172717825841667,1.5677685143097857,-1.2711935684009616,1.634647924917795
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.1834070799648669,0.4613885686555222,-1.0809160910362192,1.4477302509659529
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.1884365807830142,0.22228326139037405,-1.3384119986209206,1.715285160186949
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.1917730616461069,1.8865580460346785,-1.1502546440025854,1.533800767294799
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.19371509559751215,0.8244012204816238,-1.6097586506079546,1.997188841802979
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.21651819368281608,0.829269030662141,-1.7647225892128569,2.197758976578489
N#CCNC(=O)c1cnccc1C(F)(F)F,0.2230573965252829,0.7157046517694734,-1.5410907588512741,1.98720555190184
O=C1CCCCC1,0.22324119291416336,-0.9671827907251261,-1.5771486267798727,2.0236310126081993
COC(=O)c1ccc(cc1)O,0.22655478734597315,-0.9938284615355355,-1.6433733952475889,2.0964829699395353
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22885960494518706,-0.12313266431090161,-1.5317992642887095,1.9895184741790835
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.24038233999170489,-0.8280021578068849,-0.8208302009248138,1.3015948809082236
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.25129228328894937,-0.20016624636310748,-1.643113702632724,2.1456982692106226
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.2636495045555825,1.2405588028663024,-1.3169861772923237,1.8442851864034886
c1ccc(cc1)Nc1ccccc1,0.27178346214108795,0.7838147697594608,-1.7043796133283486,2.2479465376105248
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.2909052831017314,1.0968340181230818,-0.8082510306477901,1.3900615968512529
CCCCSP(=O)(SCCCC)SCCCC,0.29107204918153884,2.4007284258395325,-1.1327753456949872,1.7149194440580648
COc1ccc(cc1)N,0.2913688100336935,-0.5853366276411315,-1.0812160870336012,1.6639537071009882
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.29235877984576,-0.07114529045108281,-1.190500161545967,1.7752177212374871
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.30349834478586185,1.6306542448653294,-1.517215681983392,2.1242123715551156
Oc1ccc(c(c1)C)C,0.31024639419507205,0.9408153823686288,-1.040379762660046,1.6608725510501898
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.311340227646679,2.4426251517586928,-1.8003708031773222,2.4230512584706805
O=C1OC(=O)c2c1cccc2,0.32819373640104893,-0.9031171295488665,-1.6556226770253637,2.3120101498274614
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.3331450892571959,-0.2818738568701229,-1.4940330753602267,2.160323253874618
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.33628585833822694,-0.14983469671578495,-1.0325636561914733,1.705135372867927
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.3379348823530548,0.5949156754237579,-1.261559905138093,1.9374296698442026
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3395587474866525,0.3305121940113845,-0.3808131464579716,1.0599306414312766
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.3429091275485963,0.6898804626531899,-1.5669206051483169,2.2527388602455094
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.3499478638186272,1.750413334955077,-1.3793426089323244,2.079238336569579
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.36578904036597776,0.10690988899790645,-1.1568319001703018,1.8884099809022574
NCCNc1cccc2c1cccc2,0.37061519152254807,0.37248052866231735,-1.0111181068041328,1.7523484898492292
c1ccc(cc1)c1ccccc1OCC1CO1,0.3789544835771802,-0.3443333156812774,-0.7566197993717175,1.514528766526078
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3790199897296605,0.12325116643447916,-1.4500153823916213,2.2080553618509424
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3837504163536033,0.5209576284133699,-1.354437784362693,2.1219386170698993
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.3848511104853185,0.3286512527182731,-1.1179848084713122,1.8876870294419492
OC(=O)C1C2CCC(C1C(=O)O)O2,0.3868464998718835,0.20919427624554426,-0.3014260861260511,1.075119085869818
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3887994165941558,1.2698758559694194,-0.722087449318999,1.4996862825073105
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.3921447848778563,1.4860902121726176,-0.7499471432882474,1.53423671304396
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3938888387253736,0.6335399283045177,-1.0125344702590393,1.8003121477097865
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3992692142908169,-0.2727695865517595,-0.5091376561716849,1.3076760847533186
OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.4019383141628948,0.9925936484963287,-0.6176316260679829,1.4215082543937725
CCCCOCC(OCC(O)C)C,0.4074592267287006,0.17218502835569832,-1.6115622939286807,2.4264807473860817
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.4109304457386103,-0.04743064015554219,-0.9840774158881567,1.8059383073653772
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.4144180873927664,0.5244304978725236,-1.210781453117174,2.039617627902707
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4150347962342877,0.10815045306512698,-0.8638402515520245,1.6939098440206
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.41652680368280176,0.926061809364747,-0.8865057336085611,1.7195593409741647
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.41820416299915986,0.6485515770908835,-1.0533854693794282,1.8897937953777482
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.4219592248971484,1.2578957329638771,-0.8266927407890963,1.6706111905833931
Clc1cccc(n1)C(Cl)(Cl)Cl,0.42286951553227015,2.363431871892868,-0.7729237493792156,1.6186627804437559
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4270686911680857,0.29099307039793554,-1.2176694636272627,2.071806845963434
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.43977809220360137,1.500120551043568,-1.043780892603683,1.9233370770108857
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.4448170912026052,-0.6840010770259624,-1.0795497136831407,1.9691838960883512
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.44552583902999005,0.3014732021092552,-0.982097337664845,1.8731490157248252
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.4472162990807584,1.0749534075166756,-1.0960758443703569,1.9905084425318738
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.4484595522906461,1.5826913481762692,-0.6837409500669005,1.5806600546481926
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
C=Cc1ccccc1,0.49114288339808576,-0.43719545247852387,-1.283756672824309,2.2660424396204806
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.4937861721320196,0.6595162253742823,-0.8221845857443943,1.8097569300084335
Nc1ccc(cc1)Cl,0.4939576689739417,1.1682256940684133,-0.9621351230317827,1.9500504609796663
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.503839261584755,0.8496734635012924,-0.7915527131688481,1.799231236338358
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5041959318727873,0.34459526699145665,-1.1865633042613937,2.1949551680069685
O=C1NS(=O)(=O)c2c1cccc2,0.521409357190991,-1.293649779215835,-0.9495485970386917,1.9923673114206737
CC(Cc1ccccc1)N,0.5219942191177365,1.4320213492988039,-1.0339295209741686,2.0779179592096417
COC(=O)c1ccccc1O,0.5264875215079189,-0.3740330955456876,-1.214278700080671,2.267253743096509
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.5265804953404197,1.1902114152572187,-0.6920462050596284,1.745207195740468
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.5293728620947304,1.253093479525902,-0.9702733046713832,2.0290190288608443
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,,
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5385577233088532,-0.40196888769519956,-0.7095628471905258,1.7866782938082322
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.5391560867984736,1.138298355243177,-0.76444330688491,1.8427554804818573
OC(=O)Cc1cccc2c1cccc2,0.5410435230309364,-0.0812392609116973,-0.8211635165496908,1.9032505626115634
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5477251917935181,0.18420980481719604,-1.5102857440465955,2.605736127633632
Cc1cccc2c1n1cnnc1s2,0.548246418974702,0.8238389774355175,-0.7144746493496104,1.8109674872990145
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5510176445252285,-0.7065214948994436,-0.7248075527883108,1.8268428418387677
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.5540006000204333,0.8854890951511256,,
O=N(=O)c1ccc(c(c1)N)C,0.5606055126497554,1.279187677997853,-1.0790648351639565,2.200275860463467
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.5648614065328891,0.4343882750979413,-0.42779424614758177,1.5575170592133598
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.5654364723433817,0.5521445556544645,-0.6143492926354467,1.74522223732221
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5673197017688609,0.8115777853641719,-0.9483432212660987,2.0829826248038206
Clc1cccc(c1)c1ccccc1,0.5689673396841683,1.6736026866528875,-0.8804832288489441,2.018417908217281
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.5705331521151038,-0.9503599855766129,-1.1717221702321565,2.312788474462364
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5726187934237973,-0.4402319362267889,-0.5994756607218751,1.7447132475694698
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5734465952978257,0.9198156615350678,-1.2098732437963187,2.3567664343919703
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.5886996441400866,0.074095155651381,-0.9744292876663346,2.151828575946508
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5917560109286631,0.8090077671685814,-0.5633594026841745,1.7468714245415007
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.5939083389964622,0.014905998457995392,-0.7434706722474896,1.9312873502404142
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.5992797720802812,0.8511401782561373,-0.5705360666637336,1.769095610824296
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.6020122607997437,-0.12749354475678243,-0.5687516859033223,1.7727762075028095
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6030961051106676,0.6687866205177715,-0.6790949879733863,1.8852871981947215
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.6035312151885359,0.1213920435061682,-1.4123003225708552,2.619362752947927
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6048536223395203,1.3000842641666306,-0.8770801332536452,2.0867873779326858
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6050108724539255,0.9664819031399827,-0.5602360578030708,1.7702578027109217
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6063982970381323,0.6934790190863317,-0.6718540149221073,1.884650608998372
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.606743483911279,1.2508978152709322,-0.7838535698436825,1.9973405376662403
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6074004295159495,0.8012879425395989,-1.3025320490356194,2.5173329080675186
Cc1nnc(c(=O)n1N)c1ccccc1,0.611236397908884,0.7244210611496396,-0.47714327771801623,1.6996160735357841
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.6117936848633005,-1.2528772925637603,-0.8521489455001205,2.0757363152267216
CCOc1ccc(cc1N)NC(=O)C,0.6269957419324901,-0.7854010249923875,-0.7950457839634,2.04903726782838
Nc1ccc(c(c1)N(=O)=O)N,0.630698823868354,0.24556756610630756,-1.1649458982213787,2.426343545958087
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6459347449326033,0.9296503667570981,-0.8735269577564425,2.165396447621649
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6497213665040963,1.1443173332617613,-1.252478325502203,2.5519210585103953
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6523585763327219,0.8929820522371902,-0.40789293269370186,1.7126100853591457
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6525461785303952,0.19703481698704578,-0.8057004796444018,2.1107928367051922
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6561898372995445,0.9526861841846117,-1.3443101275263876,2.6566898021254763
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6567075124786775,1.0760827768868946,-0.6156585460421512,1.9290735709995062
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6587739001716464,1.1940711751182476,-0.8440666850497738,2.1616144853930663
ClC=C,0.6595558851598816,1.6819157859967353,,
CN(NC(=O)CCC(=O)O)C,0.6595558851598816,-0.48205851709131187,,
CC1OC(C)OC(C1)OC(=O)C,0.6595558851598816,0.1441236220474085,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.6595558851598816,0.9574638632778565,,
Oc1noc(c1)C,0.6595558851598816,0.0003866941933463142,,
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.6595558851598816,0.2746274885785479,,
Oc1ccc(nn1)O,0.6595558851598816,-0.6494127520818966,,
CCS(=O)CCSP(=O)(OC)OC,0.6595558851598816,3.0490123894936456,,
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.6595558851598816,0.7029620906206402,,
OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,0.6595558851598816,-1.0215200641140327,,
COP(=O)(SCCS(=O)(=O)CC)OC,0.6595558851598816,2.9416499077893463,,
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.6595558851598816,1.539447927138442,,
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6595558851598816,0.8541512434094563,,
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.6595558851598816,0.7098095160296959,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.6595558851598816,0.8708047366662293,,
CC1OC(C)OC(OC(O1)C)C,0.6595558851598816,0.6025814576486522,,
Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.6595558851598816,1.2027809477033562,,
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.6596666604795342,0.6897954111019945,-0.4647082718120462,1.7840415927711146
[O-][N+](=O)c1cnc(n1C)C,0.6627066940779999,0.9735075929471604,-0.6303879985954898,1.9558013867514896
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.6634997760075234,2.379457960150401,-0.7115886765329695,2.0385882285480164
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.665736292180251,1.1761497473981843,-0.6681691532583887,1.9996417376188906
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6676411925218928,0.2978797847408851,0.28296516731803617,1.0523172177257494
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.6710767398177608,0.6289117435565361,-0.4998902640295695,1.8420437436650912
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6747045331276968,0.6990959232648295,-0.5896913293931305,1.9391003956485242
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6831253051634278,0.26235420943811166,-0.8785262245232228,2.2447768348500787
CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.6860681977027917,-0.004321373782642578,-0.8136305764852904,2.1857669718908737
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.6870745695190498,0.9853114881276623,-0.6424659824327584,2.016615121470858
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6873866214449357,0.40281883334761076,-0.6178109914621291,1.9925842343520004
C1CCN2C(C1)C1CCCCN1CC2,0.6892764055444588,2.528856738159874,-0.7835592470122666,2.1621120581011843
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.693253058552315,0.6765828786495807,-0.6751825011964779,2.061688618301108
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6938596975266047,1.7930123052435918,-0.5610621388043047,1.948781533857514
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.697385521525259,0.6502369560120504,-0.3768479589517021,1.77161900200222
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6988529561240298,0.794903952421516,-0.4562851159538621,1.8539910282019216
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7059192540327938,-0.49516954484866715,-1.0944257949330987,2.5062643029986864
ClCC(=O)c1ccc(cc1)NC(=O)C,0.7065496755996056,-0.8730472649380243,-0.5636792291421379,1.9767785803413491
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7073836622900399,0.3475367308737387,-1.08950210507534,2.5042694296554195
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.707854621689367,0.9931062920520995,-1.472677868558724,2.888387111937458
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.709273438689051,0.0840200858597756,-0.9480630617532712,2.366609939131373
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.7148577866500859,2.197760066703943,-0.7531503303928445,2.1828659036930165
O=N(=O)c1cccc2c1cccc2,0.7211451133857155,0.020984577481043508,-0.5571264473521998,1.9994166741236308
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7252340882321325,0.7554012986711326,-0.4061726528767692,1.8566408293410341
CCCCc1c(=O)nc([nH]c1C)NCC,0.7297451812460498,0.9228138459141033,-0.26283900751635236,1.722329370008452
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7306301136975089,0.2448724686893053,-0.5625529278574153,2.0238131552524328
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.730660952736234,0.6216929651431873,-0.33207763511768507,1.793399540590153
NCC(c1ccc(cc1)O)O,0.7322056770552361,-0.21274676478407128,-0.4411857543356468,1.905597108446119
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7370800909211762,1.4432475594325607,-0.7429740574982632,2.2171342393406155
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.741691070452288,0.0940800532173745,-1.2631369682333493,2.746519109137925
Cc1cccc(c1O)C,0.7536243828745461,1.3087946941073485,-0.5418606516199427,2.049109417369035
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7548357273914365,0.23355225509997868,-0.7548076803708678,2.2644791351537408
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7551552215882334,1.130222820427892,-0.385914272690313,1.8962247158667798
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7569433831306572,0.8409745087750948,-0.5783134680727101,2.0922002343340247
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.7570888144480967,1.204123085861569,-0.7425052412028077,2.2566828700990014
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7648060979287545,-0.143545627238422,-0.4581477719983862,1.9877599678558953
Cc1ccc(c2c1cccc2)C,0.7649221404288377,0.7623808700538108,-0.598522596401568,2.1283668772592432
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.7668075407426903,1.425436324184721,-1.2494968364045045,2.783111917889885
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.775088892372683,1.558351987474352,-0.4953037838686102,2.045481568613976
Oc1ccc(c(c1)C(C)(C)C)O,0.77774390852935,-0.1315224289130697,-0.8872855874280521,2.4427734044867524
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.779664017583976,0.9018410165394664,-0.32849987184972607,1.887827907017678
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.7824106254260214,-0.3621619134969115,-0.6040251521047214,2.1688464029567642
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.7872845169729957,1.7416261510318811,-0.16342334392363522,1.7379923778696267
N=C(NC(=N)N)NCCc1ccccc1,0.795785730337259,0.4489771869661306,-0.3988935950444382,1.990465055718956
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.801515892766858,1.1227611514363303,-0.5557078199809389,2.158739605514655
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8031682692944085,0.1399076639183564,-0.751950056224704,2.358286594813521
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8039630007192149,-0.18500355649180514,,
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
OC(=O)CCl,0.80660612486716,0.4982973080098996,,
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8124811351210844,1.4183119750954112,-0.5284507885634896,2.1534130588056586
COP(=O)(SC)N,0.8172998245375331,2.687209307853558,-1.3196435096345764,2.9542431587096427
NC(=N)NCCCCCCCCNC(=N)N,0.8209570254402245,1.0914077611524307,-0.4386204021223101,2.080534453002759
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8283271416274574,1.1560388165278184,-0.24225842316730595,1.8989127064222207
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.8301739459204079,0.27691392283721084,-0.13658170749623766,1.7969295993370535
COc1c(Cl)ccc(c1C(=O)O)Cl,0.8325500291637681,0.28377121583005716,-0.8298617116533101,2.494961769980846
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.8382690002456892,0.5889412820108947,-0.793288081587509,2.469826082078887
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8387701009476224,1.2338475101405761,-0.729101783219921,2.406641985115166
O=C1CCCCCN1,0.8431609809718017,-0.04324435400848393,-1.4226950606971505,3.109017022640754
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.8441172130313483,1.2066217621691122,-0.7583641908493095,2.446598616912006
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8498393183920442,1.4216129602890024,-0.5615248273288219,2.2612034641129104
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.8512918388546641,1.062701827638619,-0.6165200905514326,2.319103768260761
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8589325616247405,2.4456562348692845,-0.44994220204689395,2.167807325296375
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.867814477740241,0.29576366269121235,0.4981378236405825,1.2374911318398996
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.8724426364922858,1.6343809977454966,-0.6935808106765845,2.4384660836611562
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.8751029254526427,1.1194783296682078,-0.6869068110299358,2.4371126619352212
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8806955747527814,2.0980543258392204,-0.5712206160495359,2.3326117655550984
COCCN(c1c(C)cccc1C)C(=O)CCl,0.8821398192781925,0.21190236661970266,-0.24287642185866753,2.0071560604150527
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8826985130682662,1.044780686600013,-0.6639388926634991,2.4293359188000316
CC(OC(=O)Nc1ccccc1)C,0.8847936019000772,0.7909678031634652,-0.5754909312801205,2.345078135080275
Clc1ccccc1,0.8849086758807098,-0.027797943350299427,-0.5559783862336277,2.325795737995047
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8851628288032389,1.0477404634091794,-0.4047848559536711,2.175110513560149
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8856987418008594,0.6330356796840821,-0.5308470542205338,2.3022445378222525
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8869285406337778,1.2121139742688225,-0.4562407547894566,2.2300978360570123
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8872881463408162,0.8800878398672254,-0.17445225784590557,1.949028550527538
CNC(=O)Oc1cccc2c1cccc2,0.8910219415214335,0.5255214895917043,-0.5080572934224685,2.2901011764653356
Cc1cc(C)nc(n1)Nc1ccccc1,0.8916589269856945,-0.04497070529276922,-0.6127872749953656,2.3961051289667545
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.8924301725294882,1.3829378013271083,0.15321360315482113,1.6316467419041554
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9022138186232322,1.0914292030286552,-0.006400242499317477,1.810827879745782
Oc1ccc(cc1Cl)C(C)(C)C,0.9032631484278222,-0.06807448990764815,-0.6390791219382259,2.4456054187938703
O=C(Nc1cnns1)Nc1ccccc1,0.9064844494486781,0.8657910070679165,-0.2566176265586231,2.0695865254559793
CC(NC(=S)[S])CNC(=S)S[Zn],0.908141853262774,1.7630850363724944,0.14013367679950184,1.676150029726046
c1ccc(cc1)c1ccccc1,0.9141207299295078,-0.2098365950696554,-0.5833408009676926,2.411582260826708
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.9154202984138545,1.2267915364902278,-0.38469031281616817,2.2155309096438773
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.9162307615476449,1.2961242226802938,0.18202672290926225,1.6504348001860276
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9164418728283642,0.5949126228338617,-0.1843223340128376,2.017206079669566
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.922475535605353,0.8328895214033427,-0.2487830759419397,2.0937341471526456
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.9245329881457521,1.0440453166077193,-0.4113181860911693,2.2603841623826737
C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.9250179506586659,1.212185432936977,-0.05598327093322919,1.906019172250561
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9273561001101072,0.1903762584868273,-0.47950029492666646,2.334212495146881
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9297347488566383,1.5534473004973242,-0.4193507353882777,2.2788202331015546
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9299714066896477,1.3505969838253369,-0.022195278874855617,1.882138092254151
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.9311094934312099,1.846185135655471,-0.48986009318815293,2.3520790800505726
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9336601484814092,0.8145428425980741,-0.5192255949415837,2.3865458919044023
Nc1nc(NC2CC2)nc(n1)N,0.9372616669478947,0.535979488431033,0.06255102735993501,1.8119723065358544
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9388669096145227,0.12242134816022694,0.1111121261307414,1.7666216930983039
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9401468831519127,1.5468761176844468,-0.41906792459012154,2.299361690893947
CC1=CC(=O)CC(C1)(C)C,0.9403789432097837,-0.1123368357453173,-0.08593207714779327,1.9666899635673607
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.9439651122947127,1.9724057881737742,-0.6353196077654185,2.523249832354844
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.9453779161072902,1.9104702234118585,-0.15468936645451214,2.0454451986690927
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9471482060603406,0.7455486046549836,-0.09141555855102956,1.9857119706717108
ClCC(=O)N(c1ccccc1)C(C)C,0.9478608867325369,0.9639702693434566,-0.34268973164390615,2.2384115051089797
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9516710151967469,0.26229064755923226,-0.2109827156698456,2.1143247460633394
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9571567246864244,1.6420651529995463,-0.13379872280914096,2.0481121721819897
COc1cc(Cl)c(cc1Cl)OC,0.9601851588890654,0.21917163032699746,-0.5216749746617494,2.44204529243988
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9613630320276709,0.7461620686189487,-0.7680445083876337,2.6907705724429754
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.9790414739111419,0.3050966001866355,-0.5815008759979603,2.5395838238202444
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9824248529110056,0.8951787961648487,-0.34982635212770985,2.314676057949721
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9829021060428607,0.7289022077868816,-0.6381585219298078,2.6039627340155294
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9840369558466888,1.2044119266519366,-0.424496957302148,2.3925708689955254
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9870408333770612,2.992124256232415,-0.5162063098647008,2.490287976618823
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.9873392862991079,1.302657301989526,-0.12097427227040036,2.0956528448686162
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9878514936234755,0.6903704997330997,-0.4070148150563726,2.3827178023033238
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9892824415019225,1.4258760926640153,-0.21122809696307276,2.1897929799669176
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.9918183027780508,0.8215974362153047,-0.726684570568385,2.7103211761244865
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.992620985932717,-0.39915433395821653,-0.4837732913036391,2.469015263169073
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.994021681935233,0.9654517529015312,-0.4156197316866381,2.4036630955571043
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0011938014112662,0.9231048061339493,-0.5965221643066481,2.5989097671291805
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0019450327404615,1.5359130396208096,-0.3084585350356901,2.3123486005166134
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0024427411460644,-0.2923668466362255,-0.3114306347148228,2.3163161170069513
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.0071966033614395,2.080976620995296,-0.4077789554610065,2.4221721621838856
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.00932380025248,1.1883104891669372,-0.41291740270694977,2.43156500321191
Clc1ccc(c(n1)C(=O)O)Cl,1.009547364692485,0.10720996964786836,-0.6244526407375801,2.6435473701225503
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.010928081180775,1.4329265583997897,-0.3817930311844109,2.403649193545961
CCNc1nc(NC(C)C)nc(n1)Cl,1.0142686816097686,1.1473611962004826,-0.1944132569797996,2.2229506201993368
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0166510163769098,0.5180846348916255,-0.08097071287064006,2.1142727456244597
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.021253891785639,1.8152234217491505,-0.2579838435473949,2.300491627118673
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0273676698934593,1.9613055593086137,-0.4247478979136372,2.479483237700556
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.027432651874326,1.0375833065542488,-0.4877938061017151,2.542659109850367
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.02777214232957,2.0047071116780755,-0.25953658225769893,2.315080866916839
OCCn1c(C)ncc1[N+](=O)[O-],1.0315451181560036,0.05729763111133231,0.08893039519539503,1.9741598411166121
S=c1sc2c([nH]1)cccc2,1.0322183754499112,-0.6516946592276465,-0.4466682998886007,2.511105050788423
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.0323519942651103,1.1772175409292547,-0.4771417005374272,2.5418456890676477
CCc1ccccc1,1.0345568777531646,-0.5112953603900519,-0.16677153414883894,2.235885289655168
CCOC(=O)C1OC1(C)c1ccccc1,1.0360991929284369,0.0713276803117519,-0.20351655590480955,2.2757149417616835
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.0387382601918116,1.1745924772260374,-0.26712838930186567,2.344604909685489
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0409841449806043,0.4254131908061819,-0.18970102813707124,2.27166931809828
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0416417883496407,1.5893745854018753,-0.31655610115397215,2.3998396778532536
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0419372248682512,1.4073569873961393,-0.48702260070374126,2.5708970504402435
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.0420492408688078,1.9951629390616903,-0.2342487269403506,2.318347208677966
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.0438071144750702,1.3372138456888123,-0.6416233042751427,2.729237533225283
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0442929747500975,1.5762300113736614,-0.47421146022730776,2.562797409727503
NC(=O)c1cnccn1,1.0455854264373239,-0.806776718728446,0.01770541378307877,2.073465439091569
NC1CCCCC1,1.0460085063007185,0.2237441581268812,-1.4711859493805994,3.5632029619820367
CNC(=O)Oc1cc(C)cc(c1C)C,1.047304665642352,0.5137821153320272,-0.06713466959612391,2.1617440008808275
c1scc(n1)c1nc2c([nH]1)cccc2,1.0473204659366877,0.8266097485348047,-0.4371031812086126,2.531744113081988
OC(=O)COc1ccc(cc1C)Cl,1.0489962978379812,1.3619681642499644,-0.5064358211770505,2.604428416853013
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.05083073291833,2.0552459785864565,-0.25904839571661986,2.3607098615532798
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0542983129152603,1.4631725933182014,0.07026904294587666,2.038327582884644
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.055037585241008,1.2580215857840296,-0.122909888353129,2.232985058835145
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0551050823924069,1.3858391057784551,0.33804605477797034,1.7721641100068433
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.0552278513560704,0.596057844345424,-0.06158243320812029,2.1720381359202614
Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0556763853412023,0.6070879284481314,-0.7975023134036687,2.908855084086073
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0618062503138113,1.345446042594121,-0.09453857637962138,2.218151077007244
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0637095106775696,1.5913361259361893,-0.18675881694833407,2.3141778383034732
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.066743367210422,1.4947007586050614,0.20352258944034374,1.9299641449805005
N#Cc1c(N)nc(nc1N)NC1CC1,1.0678863155511338,0.9368168120324242,-0.01475992006347937,2.150532551165747
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0685522153210014,1.1715755542485882,-0.1804212672036889,2.3175256978456917
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.0696693988429746,0.835290336460121,-0.37075898041086797,2.5100977780968172
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.0702588996670082,-0.2269863455252203,-0.5732175189876829,2.7137353183216995
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0705586858588574,1.0114633380715627,-0.07578032272525204,2.2168976944429666
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0716201419995988,0.4823578716048226,-0.004360716440665602,2.147601000439863
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.0782961851156316,1.4555533513757934,-0.22922078237971966,2.385813152610983
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0830273155331156,0.36853593732630685,-0.27347747379320864,2.43953210485944
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.0899904130026217,0.3390107151296022,-0.11927942711701522,2.2992602531222586
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.091866686166875,1.6960699357246314,-0.30412065864309445,2.4878540309768447
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.0956835204541777,0.4039750104769187,-0.1420696989094925,2.3334367398178477
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0967469040223743,1.6278800180616648,-0.2926964381072572,2.486190246152006
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0981597851089648,1.1649961134920308,-0.27856453503557566,2.4748841052535053
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0982896118009946,1.5497336697290072,-0.13956118462079492,2.336140408222784
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.100415042721622,0.9910514773227314,-0.291831862147635,2.4926619475908787
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1050577979927863,1.16083631708535,-0.38046894936752174,2.590584545353094
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1051022854491626,1.3989182722159768,0.015186662849645094,2.19501790804868
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.1054078946686339,1.8330669051288462,-0.31718161695846536,2.527997406295733
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.105623033333857,1.549581519063189,-0.19993833312628873,2.411184399794003
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1078688775295658,0.22438227140350767,-0.37085824923659017,2.5865960042957217
CCSC(=O)N1CCCCCC1,1.110601970761049,1.5367491723403042,-0.172661083350107,2.393865024872205
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.1113802657470393,1.549581519063189,-0.07385960589669893,2.2966201373907777
CC(c1ccccc1)C,1.1139818139677051,-0.5123601234558565,-0.10227589561840111,2.3302395235538116
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1143572879472197,1.2728492955894033,0.13710799987378186,2.0916065760206575
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.119682758764404,1.8417279953479162,0.00296691368814761,2.2363986038406605
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1240552502313972,1.031367642488918,-0.36519680769253693,2.6133073081553313
Cc1cc(N)c(cc1C)C,1.1262941389631713,0.3316606839304537,-0.20064727703661722,2.45323555496296
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1263744897689232,0.8694411001359859,-0.46327632965498955,2.716025309192836
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.1286031669568009,1.2721660588211523,-0.07776075421025164,2.3349670881238533
ClCC=CCl,1.1295604962695454,1.3376388791974851,,
Clc1ccc(cc1)Cl,1.1301268794515436,-0.3098004456017336,-0.2817882028176262,2.542041961720713
CC(OC(=O)Nc1cccc(c1)Cl)C,1.1354600593504098,-0.36925297501043064,-0.2266314372664051,2.497551555967225
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1389161534318133,0.30713546264273256,0.23171657415882063,2.046115732704806
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.139142142884638,0.446231021019864,-0.14305414128679317,2.421338427056069
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1407218812683237,1.8215698600522623,-0.09268037887623226,2.3741241414128798
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1472131867511803,1.5913530743442346,-0.299703048175471,2.594129421677832
NC(=O)c1c(Cl)cccc1Cl,1.1492159478071113,1.0332999123599014,-0.4089719433221932,2.7074038389364157
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1509463371307567,1.4662426584017179,-0.2668458089523196,2.568738483213833
N#Cc1c(Cl)cccc1Cl,1.1545509437120318,1.7840159290380728,-0.34864648436463974,2.6577483717887036
COC(=O)Nc1nc2c([nH]1)cccc2,1.1546842425914354,0.14495892528589976,-0.24283767953838598,2.552206164721257
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.157501120382512,1.0796261914480385,-0.26747178671387895,2.582474027478903
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.158066790693854,0.5864152712755908,0.5522408607379797,1.7638927206497281
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.161038176478378,1.5947226210669956,-0.3257183974368245,2.6477947503935804
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1640491878225252,1.5695540488911521,0.252563287264874,2.0755350883801764
OC(=O)COc1ccc(cc1Cl)Cl,1.1664100971998548,0.5520671344078197,-0.2855252692929249,2.618345463692634
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.1700504504870886,1.147770930510307,-0.3860096373434865,2.7261105383176636
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.1710870922455607,1.4462747066967268,-0.2496845951712825,2.591858779662404
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.174692499778939,1.0248666645919495,-0.26663364589877214,2.6160186454566503
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.175615934017699,-0.24142195171199538,-0.2367946466302837,2.588026514665682
S=C1NCCN1,1.177640244785228,2.611330536023378,-0.2848952770951245,2.640175766665581
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1789411594356758,2.083735603129189,-0.2555022150171784,2.6133845338885298
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1802389475008574,1.4674749278877894,0.28836556875672636,2.0721123262449885
CCN(C(=O)SCC)C1CCCCC1,1.182450383815657,1.8560488835760365,-0.05629929788136634,2.4212000655126804
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1826188804670417,1.3763449924968219,-0.1312497217363553,2.496487482670439
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1838174334305716,0.926061809364747,-0.12372126355259971,2.4913561304137426
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.183935640723131,1.2473140302104877,-0.22529826621032423,2.5931695476565864
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1846140882481015,2.170818490231342,0.02933553707861125,2.3398926394175916
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.1851576458005404,1.341365706712129,-0.1977461302783634,2.5680614218794444
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1853597464931567,1.1310207139253916,-0.27076706611299994,2.641486559099313
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.1904935468317988,1.182467683028378,-0.2457005440378217,2.626687637701419
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.1929132758395864,0.7471227074362395,-0.7269050212298276,3.1127315729090004
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.1947796642925879,0.780075086811172,-0.19995466312081844,2.589513991705994
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.197498918634294,1.0360328271872385,-0.2680879935379499,2.663085830806538
CON(C(=O)Nc1ccc(cc1)Cl)C,1.2018466523762479,2.0307005985741227,-0.20630397785100807,2.609997282603504
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2049720345165176,1.4266525603430633,-0.3549921898456141,2.7649362588786492
OC(=O)C(Oc1cccc(c1)Cl)C,1.2066937112147205,0.30236968685337956,-0.24311496602706506,2.6565023884565058
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.211879263722857,2.0392344018800066,-0.11305354713442495,2.536812074580139
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.2202881810084525,2.1661965219008414,-0.11337594375568183,2.5539523057725866
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2221946433872124,2.408089899068857,-0.02301379052818997,2.467403077302615
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2228424805010396,0.7637598179628551,-0.07792667427908606,2.5236116352811653
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.2237162071124381,2.2516879065790425,-0.20135414163155296,2.648786555856429
c1coc(c1)c1nc2c([nH]1)cccc2,1.224335765791516,0.9035418882825467,-0.45411913358724454,2.9027906651702766
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.2253402135151377,0.2627675885591969,-0.3204324581936353,2.7711128852239106
CNC(=O)O/N=C(\SC)/C,1.2270782164510587,0.9267583523880014,0.21131887875826405,2.242837554143853
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2275382656107006,1.6004820295651263,-0.18576578421114287,2.640842315432544
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,4.7084979508104,,
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,2.8917394950235265,,
CSc1nnc(c(=O)n1N)C(C)(C)C,1.2331337601252212,1.1726371897097654,,
OC(=O)C(Cl)(Cl)C,1.2331337601252212,0.5808563566408473,,
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2351721084210225,1.9105187973125632,-0.39706654011756704,2.867410756959612
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2369006295795157,1.4237162949891773,-0.34360815506880926,2.817409414227841
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.239016085740768,1.276895587301321,0.05185907669410428,2.4261730947874316
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2391189278047692,1.825126471112583,-0.14577381790694166,2.6240116735164802
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.2420360541748705,0.6942188487450178,-0.3071933433274503,2.7912654516771913
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.243429067419846,0.816844084565987,-0.09537757827182558,2.5822357131115177
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2444681505420823,1.7008851163994632,-0.1413609236201665,2.6302972247043312
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2457141511444536,1.764850463526756,-0.09546471162788506,2.586893013916792
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2463456842218665,0.8442020296654076,-0.05626411682373389,2.548955485267467
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.2478166968508593,0.6579046622102105,0.09430509609626991,2.4013282976054486
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2487588026137926,1.2544489954403404,-0.034485274594748816,2.532002879822334
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2487980727183776,1.5306788154847526,0.19000237256269714,2.307593772874058
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2536540744446472,1.0286081692924771,-0.17481747723189534,2.6821256261211897
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.25547079431172,1.2827069197448362,-0.4988299447984901,3.0097715334219304
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2556174261329063,1.8155357106530094,0.10009682029234068,2.411138031973472
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2592451915300777,2.3796869305976593,-0.2133489498971577,2.731839332957313
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2604100124221256,1.070034717984175,-0.17057888056176007,2.691398905406011
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2637591804950767,1.5453990229022387,0.21031685739788863,2.3172015035922646
CCCN(C(=O)SCc1ccccc1)CCC,1.2649993591479411,2.03861687869583,0.10446543356683757,2.4255332847290445
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.265232336987282,0.19339272766191082,-0.09767077510879396,2.628135449083358
CNC(=S)S,1.2654344542327192,1.3967148564744987,0.3020909695351426,2.2287779389302957
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.265806161606758,1.4554305260698461,-0.3122855597920742,2.84389788300559
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2665445308345835,0.18978765094763042,-0.0967211502647054,2.629810211933872
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2672842479079016,2.1221450940410347,-0.24679672006268105,2.781365215878484
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2679278894721195,2.170831362029858,-0.20377341003268512,2.739629188976924
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,,
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2700642479820834,3.6948421712135144,-0.10319712112414292,2.6433256170883097
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.2703620204991066,1.1046327112266383,-0.5515262809478658,3.092250321946079
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2719293621416867,1.7450328710979002,-0.10789336180289211,2.6517520860862653
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2761809935897597,1.112916569666931,-0.1647210287007741,2.717083015880293
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.2841460939467277,0.9654517529015312,-0.10048365078343124,2.6687758386768867
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2930324078549593,1.0174100489993485,-0.16818625460104553,2.754251070310964
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2974561015139578,1.8226655444942998,-0.4757531752079498,3.0706653782358657
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2979981395312115,1.0730045445647032,-0.15051738392249892,2.746513662984922
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2990597310179919,0.585645126657133,0.04399724525906801,2.554122216776916
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3028537931325515,1.2479822997809782,-0.1282799963723733,2.733987582637476
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.3035350779518262,1.7295132231018862,0.5164622207317076,2.0906079351719447
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.3042272439105307,1.4927514860812132,0.1492476686636599,2.4592068191574015
CN(C(=S)SSC(=S)N(C)C)C,1.3054682425270534,1.3202996191280358,0.17250673141626782,2.438429753637839
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.307119849075873,1.4910530201781254,-0.19683998085101018,2.8110796790027566
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3079662184877947,1.8628991954208771,-0.08030389598637466,2.696236332961964
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.308217440737547,1.2174242750644266,-0.002863905163349667,2.619298786638444
CNC(=O)ON=C(SC)C,1.3101610828007042,1.0595589658676712,-0.0012303268176054871,2.621552492419014
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.310550418998041,1.863247733673337,0.17580816272581345,2.4452926752702684
CNC(=O)ON=CC(SC)(C)C,1.313523433392378,3.279352906359489,0.2924126691237363,2.3346341976610194
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.3138664186339946,1.5566118285721733,-0.2857382174003884,2.9134710546683777
CON(C(=O)Nc1ccc(cc1)Br)C,1.3194571635701056,1.5797464954135645,0.13604624420992417,2.502868082930287
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.319787673199856,3.2319615946008633,-0.09120107789820442,2.7307764242979164
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.3219719829977477,1.286098038116031,-0.006178873589317568,2.650122839584813
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.3276450262820874,2.309954619710552,0.01050310082991257,2.644786951734262
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3337522366760213,-0.04898530257071102,-0.2881808117698921,2.955685285121935
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.3343022162605402,0.5227050622218726,0.5623405369520988,2.106263895568982
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.3374148519501756,0.3629004385826259,-0.15685472233776898,2.8316844262381204
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.339462509585812,1.4854920926979605,-0.39256582937526363,3.0714908485468877
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3406614918652908,0.24986813023130466,0.12045569435355064,2.560867289377031
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.3437723607677727,2.119602942245447,-0.07950855449112981,2.767053276026675
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3521424210858932,1.9272355789492495,0.27606799045461794,2.4282168517171687
CN(C(=O)Nc1ccc(cc1)Cl)C,1.354109574177273,0.2011767757795997,-0.012350409651098682,2.7205695580056446
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.3574710957051355,1.187507779053734,0.10187729788227728,2.6130648935279934
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.361171042992204,2.016567677914724,-0.07850298624553464,2.8008450722299427
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3698589049256278,0.7134465170165842,0.07258101921518212,2.6671367906360732
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3700193296303318,0.40346887816639565,0.01872019982443418,2.7213184594362296
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3752864462405248,0.6026162443427237,0.7437198451848923,2.006853047296157
CNC(=O)ON=C(C(=O)N(C)C)SC,1.3757415317892723,1.6507613373118732,0.12957787608934646,2.6219051874891983
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3765347345021415,1.2716218656999372,-0.18983649303391958,2.9429059620382025
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.378317104438985,1.6042019938366077,-0.2202911986369478,2.976925407514918
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.3807307465535192,1.283689342200183,-0.22542976585288121,2.9868912589599197
CN1CN(C)CSC1=S,1.3847712200322415,1.4859838195993507,0.3749058704380641,2.394636569626419
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3908199546392155,1.2841971462426878,-0.1514096229997557,2.9330495322781864
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.390983011736706,2.3796869305976593,-0.1634523014271596,2.9454183249005714
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3952765435547008,2.4811177240761255,0.40122684098617634,2.3893262461232254
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.3969232737280444,1.0357262236334814,-0.20067673723262103,2.99452328468871
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4017184344596838,1.5590909179347823,-0.023052263001102524,2.82648913192047
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4058576229173794,1.598814644976232,-0.2774714703147596,3.089186716149518
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.406832520959524,1.411773125869789,-0.012058070334355353,2.8257231122534034
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4093360539553053,1.6922125433461526,-0.1401202149895613,2.958792322900172
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.4183604912809387,1.2735988378970775,0.03135200050551634,2.805368982056361
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.423792471884106,3.8661251994963206,-0.20932008494827592,3.056905028716488
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.4248676765052706,1.0653500770992892,0.02242347749934992,2.8273118755111915
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.4288715538103522,0.2957207588154646,0.003201100058004558,2.8545420075627
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4321518451401627,1.7998885403761986,0.3857802001529289,2.4785234901273965
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4372850895282194,1.896880746454286,0.012118882604006842,2.862451296452432
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.4394272679209885,1.3926307718235211,-0.15212099774120147,3.0309755335831783
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.439796927393585,0.8165675546114508,0.06277128174998481,2.816822573037185
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4428995681989294,1.8250684064715574,0.0885508616125934,2.7972482747852654
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4432588933925101,1.7796314025521536,0.2764114870549115,2.6101062997301088
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.4450752062531877,2.849366346253572,-0.2565220319638086,3.146672444470184
CCSC(=O)N(CC(C)C)CC(C)C,1.4497869026766137,0.33720440522271905,0.2937014028245857,2.6058724025286417
CSCC(=NOC(=O)NC)C(C)(C)C,1.4497907620936532,1.5609358621389502,0.24856103214001557,2.651020492047291
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.4539785647314944,2.1159129945213895,0.34219295587790555,2.5657641735850834
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.4591611007006464,2.0557292560677216,0.04791839011530885,2.8704038112859838
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.462024417341419,1.820333331309502,0.030722954762538723,2.893325879920299
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.463249138493651,0.9758017677931314,0.582010613991712,2.34448766299559
N#Cc1cc(Br)c(c(c1)Br)O,1.463581945016481,1.5392524581558031,0.262964449783853,2.664199440249109
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4642868108532394,1.550259406220714,-0.17065325198977144,3.0992268736962503
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.4687426915399937,1.1201303088977508,0.17977026050737965,2.7577151225726078
[S]C(=S)NCCNC(=S)S[Mn],1.4774552173062503,0.597669823868334,0.7891242891010933,2.165786145511407
CCNc1nc(NCC)nc(n1)Cl,1.4776584774393031,1.5929887382061456,0.15951904793875027,2.795797906939856
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.48762305214816,2.003948257998995,0.3843205614681806,2.5909255428281392
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.4943072544094311,3.558351987474352,0.1405737192124472,2.848040789606415
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,1.4943809493123354,2.9375684468373877,-1.4015345555490764,4.390296454173747
CCOP(=O)(N1CCSC1=O)SC(CC)C,1.4979892422849481,2.8725388374884626,-0.23724292312131445,3.233221407691211
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034543587085374,0.8323812299293085,0.3571761870252119,2.649732530391863
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.510714332115878,0.28374617410396336,0.6040872299011639,2.4173414343305923
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5151314574044454,2.2845565889047834,0.2637783758195815,2.7664845389893093
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.5268254689493204,2.138294674164148,0.3417671372706499,2.711883800627991
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.540256544113929,1.2065658549221894,0.41396557887484353,2.6665475093530144
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.546975285384068,2.13623711914471,-0.03676593677592788,3.1307165075440637
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5486716242337615,2.1597809534601558,0.3142734981750148,2.7830697502925084
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557100039232208,1.9591604053146598,0.602178342698833,2.5092416651476084
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557543503677744,1.8510890068906436,0.6620444781134694,2.4494642226220793
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.564680723553723,1.4703900101310987,0.3704152792333808,2.758946167874065
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5661964246076923,2.3820356307764845,-0.2939423531187706,3.426335202334155
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.5670366700443346,1.895001050700366,-0.2806753678805365,3.4147487079692054
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.5715119391380827,0.7618534935689649,1.2007712667543071,1.9422526115218584
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.5724888705888804,1.3639034458432429,0.22528817371857812,2.9196895674591827
O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.573722987820196,0.2760684247270624,0.24220667028052967,2.905239305359862
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.57761382376207,1.386909067965439,0.3491471615228592,2.8060804860012807
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.58597512528608,1.5738792912533845,0.4553593332107906,2.7165909173613696
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5900319552755027,1.4025399993727952,0.4647939851876066,2.7152699253633985
S=C1NCCNC(=S)S[Mn+2]S1,1.5952714333520133,0.9643301653483193,0.7088978152681928,2.4816450514358337
CNC(=O)Oc1ccccc1OC(C)C,1.5962156753960515,0.6305406884193396,0.06961730547394929,3.1228140453181537
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.5981891124791536,1.7106563548813654,0.28933589861799147,2.907042326340316
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6019256631216303,1.225205758260884,0.29326833862445745,2.9105829876188034
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.6251026940394142,2.3457079184197034,0.5251843397938543,2.725021048284974
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6294805119564195,1.6308806632155042,0.04257637899087219,3.216384644921967
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.6341986447580006,1.5351529104366932,0.24834238975844425,3.020054899757557
CCCN(C(=O)SCC)CCC,1.639754220602334,1.1011057762548884,0.5260411662492745,2.7534672749553932
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6433139772417749,1.2211327542550814,0.41430132894447147,2.8723266255390785
CCOC(=O)C=C,1.644524634651488,-0.39394353931557446,-0.1738864448958406,3.4629357141988164
c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6500253885680294,1.7379002714577032,0.06123196353799987,3.238818813598059
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.6505831612165638,2.1476664224397912,0.24538429370779768,3.05578202872533
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6575916122501972,0.3241850105488455,0.143876259368505,3.1713069651318895
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6702942697284184,0.4417235394286475,0.23875240754083826,3.1018361319159986
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6778901940347382,1.5561583389288367,0.6152333603830735,2.740547027686403
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.7473626087218723,1.876475019057268,0.5845373152229527,2.910187902220792
COP(=O)(OC=C(Cl)Cl)OC,1.7615497964153648,1.997268865188937,0.25173920775969694,3.2713603850710324
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.7740872834754666,2.6230764755819704,-0.7245323947662452,4.272706961717178
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.7815778272523148,2.7014962455330385,0.5196680723897329,3.0434875821148966
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.795590067375523,1.7666484723467257,0.16573152236983835,3.4254486123812073
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.8074589077168026,1.1449627881453102,0.5266130575383507,3.0883047578952545
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.8277766335286478,2.839351425563838,-0.06499733701923693,3.7205506040765326
COP(=O)OC,1.8279105472397785,0.04158425126817697,-0.6443340832122497,4.300155177691806
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8307136004539832,1.0855457707987952,0.2832342982284275,3.378192902679539
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.851906374011737,1.458183705956146,0.591492589949155,3.112320158074319
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8614481416946163,2.4732602189766197,0.2473945660653858,3.475501717323847
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,1.87217559199679,1.7871861885535514,-0.6705739491312015,4.414925133124782
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.8831610025677115,2.086832774211438,0.48333227757838837,3.2829897275570348
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8971853202673066,0.7139468805215903,0.6622816199475621,3.132089020587051
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9025159508742326,2.100015437450609,0.4284122238321677,3.3766196779162976
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.9099779703588244,2.004066604522654,0.6059603892466172,3.2139955514710317
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,1.9121399205505902,2.535123128541814,0.3771561192068269,3.4471237218943536
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,1.9128848268316967,2.1973836067160732,0.08744309210899726,3.738326561554396
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.912902618331208,1.7843888703871507,0.21884086558512883,3.6069643710772867
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.9599632764430135,2.2700099715097792,0.7309889832139598,3.188937569672067
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.9673021533881685,0.5918350597992886,0.4034226943039847,3.531181612472352
CCOP(=O)O,1.978023671262157,-0.5604685709801248,0.5450293669199906,3.4110179756043237
COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.985706373091288,2.3299703776416365,0.5468970802725801,3.424515665909996
COC(=O)C=C(OP(=O)(OC)OC)C,1.9858909311194362,2.8064580114337825,0.24747343232003471,3.7243084299188376
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9904611954951374,1.3996588688637353,0.47651522282937986,3.504407168160895
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9938083115298457,2.303556236861001,0.632616212422016,3.3550004106376754
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9971075931020605,1.723342922261923,0.4739219215863262,3.520293264617795
CSc1ccc(cc1C)OP(=S)(OC)OC,2.011034491151231,2.689282029336228,0.5815405624142271,3.4405284198882344
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.018512220016835,0.3159000388714622,-2.0016013474628704,6.0386257874965406
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.032758197249198,2.7420815496859414,1.2097277190059579,2.8557886754924384
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.0465449225178447,2.3806193392221147,0.08840889879243408,4.004680946243255
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.102720515228063,2.305860052357369,0.8232207382833785,3.3822202921727476
CCSCCSP(=S)(OCC)OCC,2.1103239160121636,3.438385878959815,0.3301542820636827,3.8904935499606443
CNC(=O)C=C(OP(=O)(OC)OC)C,2.1147318619632216,2.6954017736563625,0.6545544758131765,3.5749092481132667
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.123829757547929,2.640031784174095,1.2803135754719,2.967345939623958
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.1259146656679007,2.8125920975774465,1.0831870860760793,3.168642245259722
CCOP(=S)(SCSC(C)(C)C)OCC,2.2211493084832035,3.5709705331517814,0.2568837914151445,4.185414825551263
COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.2212791792893354,2.8064580114337825,0.4996560752090069,3.942902283369664
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2282127569876047,0.8082696066371436,0.7205204437073032,3.735905070267906
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.275404265818225,2.67993684040502,0.8422079407229002,3.70860059091355
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.282546281013784,2.1632497125104866,0.6748418308052933,3.890250731222275
CNC(=O)CSP(=S)(OC)OC,2.3060162938365596,2.962374330085281,1.0669760920563172,3.545056495616802
CCOP(=O)(SC(CC)C)SC(CC)C,2.3194412235810904,3.0598482394569304,0.5024533781765481,4.136429068985633
COP(=O)(NC(=O)C)SC,2.34749062504723,1.2918419668114822,-1.022246548499655,5.717227798594115
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.3898085771714186,3.0223586898833017,1.0094113339950228,3.7702058203478144
S=C1NCCCN1,2.390412801985907,1.34157008240595,,
NC(=S)NNC(=S)N,2.3904128019859074,-0.7996024258846957,,
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.4069485691365715,-0.5664846315071651,0.9493571072441309,3.864540031029012
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.4336112067494957,1.730499539157225,0.8181996826358509,4.049022730863141
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4476587976879918,1.8436697332452026,1.7238078805430137,3.17150971483297
OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.4666322356881727,2.804590566004922,0.7010481057723716,4.232216365603974
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4766186828261607,1.4232556456725831,1.472614491351066,3.4806228743012557
CCP(=S)(Sc1ccccc1)OCC,2.4962252086018744,1.9427021271839109,0.6179820352421075,4.374468381961641
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.5187418309796543,1.4477577716432979,0.9582763795346354,4.079207282424673
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5301602434358723,1.9296681814287735,1.2828893034725446,3.7774311833992
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.5385292121308836,2.30671720992754,1.0094721259340802,4.0675862983276865
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.5394050280479163,1.890691494753251,1.5347669501457983,3.5440431059500344
CNC(=O)CCSCCSP(=O)(OC)OC,2.5778741717135465,2.7260038862407203,0.3974283418650204,4.758320001562073
CCCSP(=O)(SCCC)OCC,2.6334950605530407,1.997013659143215,0.9653649591322446,4.301625161973837
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.703189541429479,2.7553159367231137,1.257612348183345,4.148766734675613
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7492501168671035,2.574873529491226,1.251664706647413,4.246835527086795
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.7915384418559293,3.5323677092073256,1.6021088839037474,3.980967999808111
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.7954506728469037,3.740818519614037,1.4025668322249556,4.188334513468852
CCSCSP(=S)(OCC)OCC,2.8616362886065176,3.211485180279816,1.0905835370280474,4.632689040184988
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.898482185191011,2.0938643699223247,1.5588105331797628,4.238153837202259
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.925462082455974,4.562186041152654,1.8222485954028815,4.028675569509066
CCSCCSP(=O)(OC)OC,3.137923245624159,2.8181849850005256,2.32548875738551,3.950357733862808
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.419782167847504,3.083217020933727,2.047892140699007,4.791672194996001
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.644479989696106,1.910554141726166,2.534495859798208,4.7544641195940045
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.6771815320591204,3.0473780315254384,2.5654815817162637,4.788881482401977
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.686075155062475,2.7357253846684157,2.2069001904339114,5.165250119691039