path: root/data/training_log10-cv.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
OCC(CCl)O,-1.2029392782396509,1.28425735093239,,,T
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.9876433527571343,1.5677685143097857,-2.0044618431220407,0.029175137607772128,T
C=Cc1ccccc1,-0.9550898062018535,-0.43719545247852387,,,T
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.9009242211453298,-1.2234180569052944,-2.539540542616641,0.7376921003259814,T
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.8694405816073295,-1.2981322917796099,-2.3155070936049005,0.5766259303902413,T
CCOC(=O)c1ccccc1C(=O)OCC,-0.8351437279118696,-1.300073495267144,-1.8969011565346316,0.22661370071089237,F
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,-0.805185508371467,2.839351425563838,,,T
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.7940300908462917,0.00221620394895718,-2.315487578451832,0.7274273967592483,T
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.7679800080347042,-0.1774499209718248,-2.6858704388543635,1.1499104227849553,T
CCCCOCC(OCC(O)C)C,-0.5436257834865312,0.17218502835569832,-1.4917498236276547,0.40449825665459227,T
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.5350429189007196,-0.3335681749239878,-2.599290539177182,1.5292047013757424,T
CN1N(C)C(CC1c1ccccc1)c1ccccc1,-0.5123601234558565,0.3050966001866355,,,T
Oc1cccc2c1nccc2,-0.49586422399930036,0.00650645523101598,-1.0815066857991071,0.08977823780050637,T
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.444391118239584,-0.8280021578068849,,,T
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.44366780146946017,-0.6097651056927426,-1.248173597068923,0.3608379941300026,T
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.4410633616051415,0.7526160071097443,-1.1893284561260258,0.3072017329157428,F
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,-0.43319968376797446,0.4417235394286475,,,T
CC=Cc1ccc(cc1)OC,-0.43319968376797446,-0.3657125618924928,,,T
COC(=O)c1ccccc1C(=O)OC,-0.42960917694936174,-1.0128372247051722,-1.9104158800667603,1.0511975261680369,F
Oc1ccc(c(c1)C(C)(C)C)O,-0.42520604086657954,-0.1315224289130697,-1.750588831340849,0.9001767496076901,T
C[N]1(C)CCCCC1,-0.4161882224054012,-0.11839701195157529,-1.502740141668676,0.6703636968578737,F
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.4003173576604856,0.26105304667829976,-1.0592234232551658,0.25858870793419453,T
O=C1OC(=O)c2c1cccc2,-0.3777254592324329,-0.9031171295488665,-1.6431068365398072,0.8876559180749415,T
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.3686744511299661,-0.6072297750805989,-2.544629545958852,1.8072806436989195,T
CCCOC(=O)c1ccc(cc1)O,-0.3525765292913718,-0.9203372888854956,-1.7277743487646904,1.0226212901819467,T
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.329658871954117,0.29065370490612896,-2.2404311463702276,1.5811134024619933,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.32081278123579055,1.4860902121726176,-1.0766632179146,0.4350376554430189,T
COC(=O)c1ccc(cc1)O,-0.2945283473840477,-0.9938284615355355,-1.6284806420273166,1.0394239472592213,F
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.2836482874090046,0.08181233864107436,-0.9615257587721096,0.39422918395410034,T
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.254406037002516,-0.5235904048292048,,,T
CC(Cc1ccccc1)N,-0.2452132113451884,1.4320213492988039,-1.2983773966702266,0.8079509739798498,T
ClCC[N+](C)(C)C.[Cl-],-0.23790278357255087,0.10193883123023993,-0.8584463851078246,0.38264081796272276,T
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.23269746238310063,0.22228326139037405,,,T
COc1ccc(c(c1)OC)N,-0.231862431769759,-0.2557065825826247,-1.814288427327038,1.35056356378752,T
Cc1cccc(c1O)C,-0.2196315164163861,1.3087946941073485,-1.177367605781987,0.7381045729492149,T
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.1999582730424519,-0.07509896249967626,-1.5250483037949163,1.1251317577100126,F
ClCC[N+](C)(C)C,-0.1951584175282066,-0.025387799890407722,-0.6720611315468912,0.28174429649047794,F
COC(=O)c1ccc(cc1)C(=O)OC,-0.18969608126484808,0.19130299738850176,-1.717249753586752,1.3378575910570558,T
Nc1ccc(c(c1)N)O,-0.18756201078509885,0.6959836634792338,-1.5099397073556928,1.1348156857854952,T
Clc1ccc(c(n1)C(=O)O)Cl,-0.178519781299573,0.10720996964786836,-1.3092680403537857,0.9522284777546398,T
NCCNc1cccc2c1cccc2,-0.17184408326440576,0.37248052866231735,-1.654093447541181,1.3104052810123696,T
Oc1ccccc1,-0.17071735917383618,-0.5629111450476486,-1.4776217727648213,1.1361870544171488,T
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.16783998700198743,1.6306542448653294,,,T
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,-0.16594927093851022,0.3475367308737387,-1.174190311583131,0.8422917697061105,T
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.16002604400971074,0.6716023589026847,-1.2966760516020308,0.9766239635826093,T
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,-0.1521167342325717,1.1520080543334354,,,T
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.14450190840013702,0.7609258617641064,-1.6985418030914612,1.409537986291187,T
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.13953117461652811,0.8640764377019816,-0.7008192482321338,0.42175689899907765,T
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,-0.12080618409178422,1.8865580460346785,-1.3181858591115845,1.076573490928016,T
Cc1ccc(c2c1cccc2)C,-0.09211030237723544,0.7623808700538108,-1.085692496817865,0.901471892063394,T
N=C(NC(=N)N)NCCc1ccccc1,-0.05809752134701953,0.4489771869661306,-2.485907175871252,2.369712133177213,T
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,-0.04311819199347706,-0.2291345059654671,-1.6997351237414147,1.6134987397544605,F
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,-0.04186869581701743,0.1213920435061682,-2.2652513479854637,2.181513956351429,T
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.03952945210733385,-0.07532793416325864,-1.5256499025542478,1.44659099833958,T
COC(=O)c1ccccc1O,-0.025270177000085502,-0.3740330955456876,-1.8764575041385427,1.8259171501383715,T
Oc1ccccc1c1ccccc1,-0.019796391130608833,-0.4941128329258674,-1.3953088761450385,1.3557160938838206,T
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,-0.005199335006605278,1.1443173332617613,,,T
c1ccc(cc1)Nc1ccccc1,-0.00445459604352802,0.7838147697594608,-1.5770171488128981,1.568107956725842,T
CCCOC(=O)NCCCN(C)C,-0.003936522105263074,-0.557735717818272,,,T
CCOc1ccc(cc1N)NC(=O)C,0.0005528720069949008,-0.7854010249923875,-1.7385086904069036,1.7396144344208935,T
CC(OC(=O)Nc1ccccc1)C,0.005324794004996496,0.7909678031634652,-1.6181957121770476,1.6288453001870407,F
COc1ccc(cc1)N,0.025132625884685327,-0.5853366276411315,-1.0799535980863089,1.1302188498556796,T
ClCC[N](C)(C)C,0.028763123638054014,-0.3507905474264569,-0.28700103519209913,0.34452728246820713,F
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.029029513204193322,0.6595162253742823,-1.329429925614705,1.3874889520230917,T
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.03811117701964587,0.5949156754237579,-0.7795412754194233,0.855763629458715,T
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.047431317435423205,0.49322784366936995,,,T
OC(=O)c1ccccc1N,0.06184421610378173,-1.3023309286843994,-1.274622342158023,1.3983107743655865,T
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.08294681470030392,-0.9503599855766129,-1.81658507849061,1.9824787078912176,T
COc1c(Cl)ccc(c1C(=O)O)Cl,0.09675168590395586,0.28377121583005716,-1.3732353594613123,1.566738731269224,T
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,0.10294665184621755,-0.1491266997426143,-3.7438623278829075,3.949755631575343,T
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.14489088416349835,-0.6343160172184156,,,T
NCC(c1ccc(cc1)O)O,0.16165635616508622,-0.21274676478407128,-1.5088903970884924,1.8322031094186646,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.16494747838111218,0.5521445556544645,-3.1195091317278574,3.449404088490082,F
Oc1ccc(c(c1)C)C,0.1699959541856025,0.9408153823686288,-1.464440176265334,1.804432084636539,T
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17641322453675534,-0.6840010770259624,-0.37925252216029925,0.7320789712338099,F
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.1768249240848359,1.0968340181230818,-0.9068624410214492,1.260512289191121,T
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.18776346205918076,2.197760066703943,-1.4212867840559047,1.7968137081742663,F
Nc1ccc(cc1)O,0.18989647399217827,-0.7983951029360405,-1.1562010875644193,1.5359940355487758,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.19023191533376685,-0.12749354475678243,-0.9276581754687239,1.3081220061362575,T
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.19092027134352724,-0.14983469671578495,,,T
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.19615817671224228,1.3372138456888123,-2.311681431901995,2.7039977853264796,T
C[N+]1(C)CCCCC1.[Cl-],0.20336052111965758,-0.45648377111502847,-0.6879559711023151,1.0946770133416304,T
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.22374415812688123,-1.2528772925637603,,,T
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.22699516421142488,0.12325116643447916,-1.1637191521816723,1.6177094806045222,T
O=N(=O)c1cccc2c1cccc2,0.22921108126192805,0.020984577481043508,-1.0482631791365045,1.5066853416603607,T
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.24147924848868643,1.3000842641666306,-1.2164908842239197,1.6994493812012927,F
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.2488851132522202,0.6289117435565361,-0.2454989887916407,0.7432692152960811,T
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.2516704562343528,1.1227611514363303,-1.0817643848549752,1.5851052973236808,T
C1CCN2C(C1)C1CCCCN1CC2,0.25271142952434716,2.528856738159874,0.18465467440190275,0.3207681846467916,T
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.261167670548705,0.5209576284133699,-1.0903634216457403,1.6126987627431502,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.27657845109248047,-0.07114529045108281,-0.965366691986989,1.51852359417195,T
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.28072740593405704,1.130222820427892,-0.5457959292456529,1.1072507411137669,T
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.29435341241358765,1.062701827638619,-0.4759306868926601,1.0646375117198354,T
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.2993623512475404,-0.40196888769519956,-0.6490436669824609,1.2477683694775417,T
ClCC(=O)c1ccc(cc1)NC(=O)C,0.3017530059917096,-0.8730472649380243,-1.638643193961013,2.2421492059444326,T
OCC(CO)O,0.33037093416453595,-1.8735472827377653,-1.2393356920413374,1.9000775603704094,T
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.33574672591887134,-0.49516954484866715,-1.557599465955556,2.2290929177932988,T
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.33793772026186175,0.6485515770908835,-1.2390254064198456,1.9149008469435693,T
Nc1ccc(c(c1)N(=O)=O)N,0.3560653821518661,0.24556756610630756,-1.4363086042253403,2.148439368529073,T
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.3628403325068883,1.0749534075166756,-0.7520952322727825,1.4777758972865591,T
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.3657843144005383,-0.39915433395821653,-1.3556749924613827,2.087243621262459,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.37628969403720675,-0.7065214948994436,-0.7312090965614524,1.4837884846358658,T
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.37785849665349586,1.2121139742688225,-1.220936871206221,1.9766538645132128,T
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3808654520252423,0.4343882750979413,-0.3277299981702985,1.089460902220783,F
O=N(=O)c1ccc(c(c1)N)C,0.38477453037850284,1.279187677997853,-0.9589779955078395,1.7285270562648452,T
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.40097670510706257,0.5244304978725236,-0.1421511333312218,0.944104543545347,F
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.4060287031555166,0.10690988899790645,-1.968626138262049,2.780683544573082,T
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.41426467950729595,-0.2818738568701229,-1.3898209920548044,2.2183503510693963,T
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.4181698611743547,0.7455486046549836,-0.08115015015661475,0.9174898725053241,T
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.4209803629968773,0.8496734635012924,-0.1144038680490364,0.956364594042791,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.42148502346971695,0.10815045306512698,-1.4904390178591482,2.333409064798582,T
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.46269923829482246,2.379457960150401,-0.7935874444657935,1.7189859210554386,T
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.46642034297595447,1.2508978152709322,-0.571859826297843,1.504700512249752,F
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,,T
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.48161904363675273,0.8511401782561373,-0.5479062180869847,1.51114430536049,T
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,,T
c1ccc(cc1)c1ccccc1OCC1CO1,0.48805397368091874,-0.3443333156812774,-0.8443337662825495,1.820441713644387,T
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.4888692040344717,0.7289022077868816,-1.6238609524905558,2.6015993605594994,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.4921177442227702,-0.4402319362267889,-0.6273580385305788,1.6115935269761192,T
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.49426906160740536,1.7416261510318811,-0.2670682292866762,1.2556063525014869,T
Clc1ccc(cc1)Cl,0.4946219789296075,-0.3098004456017336,-0.9577719997977567,1.9470159576569719,F
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5001597861606254,0.9198156615350678,-0.7299220274957207,1.7302415998169716,T
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.5081391493282802,1.2405588028663024,0.15840036829534032,0.8578779303612201,T
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.5124727267156218,0.2978797847408851,,,T
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.5130063077453068,1.4927514860812132,-0.4919390294572722,1.5179516449478858,T
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5189727794708495,1.500120551043568,-0.2357348399937531,1.2736803989354522,F
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.5234854679913604,0.8012879425395989,-1.137429589823891,2.184400525806612,T
N#Cc1c(N)nc(nc1N)NC1CC1,0.535979488431033,0.9368168120324242,,,T
O=C1NS(=O)(=O)c2c1cccc2,0.5381459942725255,-1.293649779215835,-0.2690588335084645,1.3453508220535155,T
OC(=O)Cc1cccc2c1cccc2,0.5403450362144974,-0.0812392609116973,-0.8700071187081931,1.9506971911371878,T
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5455964752445908,1.2698758559694194,0.04371158642493678,1.0474813640642449,F
CCOC(=O)C1OC1(C)c1ccccc1,0.545754485252133,0.0713276803117519,-2.1094785068184265,3.200987477322693,T
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.5516628022889192,0.0840200858597756,-1.25186506015612,2.3551906647339584,T
OC(=O)c1ccc(cc1N)N(=O)=O,0.5526942115066479,-0.8133274093241547,-1.6548419024228802,2.760230325436176,T
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.5541954361350339,1.031367642488918,-0.7878590633036344,1.8962499355737021,T
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.554714947125134,0.6330356796840821,-1.193600760486004,2.303030654736272,T
Clc1cccc(c1)c1ccccc1,0.5777401470441597,1.6736026866528875,-0.9621950698460873,2.1176753639344064,T
c1ccc(cc1)c1ccccc1,0.5789835593948082,-0.2098365950696554,-0.4317739740072061,1.5897410927968223,T
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.5903082382790861,-0.143545627238422,,,T
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.6017799417987549,1.2961242226802938,0.5014353918560083,0.7021244917415016,T
c1scc(n1)c1nc2c([nH]1)cccc2,0.6030485628226279,0.8266097485348047,-0.7802667062696542,1.98636383191491,T
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6060022174177238,0.6502369560120504,-0.012312939630032549,1.22431737446548,T
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.6070879284481314,0.9910514773227314,,,T
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6123654407525045,0.29099307039793554,-0.3302669776267504,1.5549978591317595,F
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.6148537306159867,1.1883104891669372,-0.7005715880917869,1.9302790493237603,T
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6335935095384754,0.9296503667570981,-1.053733279666547,2.320920298743498,T
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.6447077958560365,1.8417279953479162,-0.9977907477309949,2.2872063394430677,F
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6469492929229324,1.204123085861569,-0.16448184991189696,1.4583804357577617,F
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.6482349303678148,0.5180846348916255,-0.5403163451658928,1.8367862059015223,T
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.648408848112952,0.8090077671685814,,,T
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6505663897100746,0.6934790190863317,0.0910988847787535,1.2100338946413958,F
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.6620516066702008,0.6898804626531899,-0.23528201146282746,1.5593852248032292,T
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6671578238328141,0.8115777853641719,-0.010116015538797596,1.3444316632044258,T
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.672627621511137,0.794903952421516,-0.7170390315146585,2.0622942745369324,T
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,,T
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6853321961668867,-0.04743064015554219,0.23520509319696964,1.1354592991368038,F
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.6864190442006114,1.2044119266519366,-0.26563921307705796,1.6384773014782807,T
CNC(=O)Oc1cccc2c1cccc2,0.6907448586185703,0.5255214895917043,-0.7839372488489962,2.1654269660861365,T
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.6998356487667367,1.2066217621691122,-0.42072504011759515,1.8203963376510686,T
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.7085647383391513,1.138298355243177,-0.1524239070311625,1.569553383709465,T
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7178708360697933,1.0440453166077193,0.09242055726536136,1.3433211148742252,F
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.7331397485377878,0.4613885686555222,-0.35931964613013145,1.8255991432057073,F
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.7412119469435731,0.18978765094763042,-0.8584077384955823,2.3408316323827285,T
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7508377197915962,0.6687866205177715,-0.7576366103300854,2.259312049913278,F
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.7519104696340169,0.3014732021092552,,,T
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.7573305116508707,0.6897954111019945,-0.050388454416204875,1.5650494777179462,T
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.7589773430254194,0.8951787961648487,-0.43473328123890753,1.9526879672897464,F
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.7594934359969788,1.9724057881737742,-0.6061406082044448,2.1251274801984024,T
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7640797784976125,0.27691392283721084,-0.43946601902204874,1.9676255760172738,F
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7650435245864139,0.7554012986711326,-0.14061860300175533,1.6707056521745831,T
CCc1ccccc1,0.7655610162756795,-0.5112953603900519,-0.2700162957477553,1.8011383282991145,T
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7673480873521641,0.23355225509997868,-1.1930674755960353,2.7277636503003633,T
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.782138363907234,0.8929820522371902,-0.04691389914004129,1.6111906269545093,T
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7839154897798145,1.4432475594325607,0.2309773382017879,1.3368536413578411,F
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7881986805031037,1.0375833065542488,-1.1472062812089918,2.723603642215199,T
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.7917629792951766,1.070034717984175,-0.10243559607110608,1.6859615546614592,T
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.794881998128589,1.1940711751182476,-0.03128045602151497,1.6210444522786929,T
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.8054858692542891,1.0760827768868946,-1.175249967381685,2.786221705890263,F
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8164078720820772,2.4456562348692845,-0.24951088620425776,1.882326630368412,T
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.8170506754791323,0.6765828786495807,-0.25287481000876333,1.886976160967028,T
CC(NC(=S)[S])CNC(=S)S[Zn],0.8208147905187759,1.7630850363724944,0.058852745557819275,1.5827768354797325,T
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8228568709660977,1.7930123052435918,-0.7886188968433168,2.434332638775512,F
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.827886272765185,1.1902114152572187,-0.2901570924679553,1.9459296379983253,F
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.8323830604729611,0.5889412820108947,,,T
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.8334500175700431,1.0796261914480385,-0.3871776270087893,2.0540776621488757,T
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.8352512931750594,1.4258760926640153,-0.6702451678355447,2.3407477541856636,T
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.8495117615361524,2.083735603129189,-1.1447804032406954,2.8438039263130004,T
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8517091710900415,0.6216929651431873,0.1850592297879161,1.518359112392167,T
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8616451042676327,0.8694411001359859,0.03293456506617631,1.6903556434690892,T
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.861972368786616,0.8328895214033427,0.08495709377358907,1.638987643799643,T
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8670000943889689,1.5893745854018753,-0.7963272395226033,2.530327428300541,F
COCCN(c1c(C)cccc1C)C(=O)CCl,0.8681369625751736,0.21190236661970266,-0.14141920175458433,1.8776931269049315,T
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,,T
CNC(=S)S,0.8752745780779309,1.3967148564744987,-0.2661048288831568,2.0166539850390186,T
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.8845620920009097,1.558351987474352,-0.4153399453814287,2.1844641293832483,T
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8868258647976182,0.40281883334761076,-0.2306519157172997,2.004303645312536,F
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.887697864652436,1.1310207139253916,-0.16548503644013324,1.9408807657450053,T
Nc1ccc(cc1)Cl,0.8912442518018803,1.1682256940684133,-0.825616844246391,2.6081053478501515,T
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.8941492534110493,0.2627675885591969,-0.44948160484641697,2.2377801116685156,T
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.9041468039901689,0.3286512527182731,-0.037336448674515466,1.8456300566548531,F
CCSC(=O)N1CCCCCC1,0.9043418963804227,1.5367491723403042,,,T
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9047086015464028,1.253093479525902,-0.11309526063575759,1.922512463728563,F
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,0.9092339004873243,1.212185432936977,-0.2329811055821983,2.051448906556847,T
Cc1cc(C)nc(n1)Nc1ccccc1,0.9115869114774405,-0.04497070529276922,-0.04739402369564527,1.8705678466505264,T
CC(c1ccccc1)C,0.911911346199028,-0.5123601234558565,-0.5873137083433801,2.4111364007414364,T
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.91290256405626,2.080976620995296,-0.26084990113198847,2.0866550292445085,T
c1coc(c1)c1nc2c([nH]1)cccc2,0.9149005891313032,0.9035418882825467,-0.6103514759272589,2.4401526541898653,T
CC(OC(=O)Nc1cccc(c1)Cl)C,0.9171297441151346,-0.36925297501043064,-0.7203826616357566,2.5546421498660257,T
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9178082294541056,0.5949126228338617,-0.09415731553524698,1.9297737744434582,T
Nc1nc(NC2CC2)nc(n1)N,0.9180173551950325,0.535979488431033,0.12179176938722791,1.714242941002837,T
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9192304462749333,0.8800878398672254,-0.16134904460705612,1.9998099371569227,T
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.9203965080173325,1.147770930510307,-0.3010509709032715,2.1418439869379364,T
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9242464075662012,0.1903762584868273,0.06645090226182182,1.7820419128705807,T
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9333784950565559,0.8145428425980741,-0.20652911206796587,2.073286102181078,T
N#Cc1c(Cl)cccc1Cl,0.9435192806411663,1.7840159290380728,-0.45694795866860494,2.3439865199509375,T
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.9472364790388258,1.1649961134920308,-0.009735909472130766,1.9042088675497824,T
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9555117316454652,1.3505969838253369,-0.171091044485722,2.0821145077766525,T
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9635978156868761,1.4237162949891773,-0.002773234874178243,1.9299688662479304,F
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.968916432627315,1.0914292030286552,-0.3280538622098841,2.265886727464514,F
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.9706725392043993,1.0730045445647032,0.185674602649618,1.7556704757591808,T
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.971677050213193,1.8152234217491505,0.2866566937346118,1.6566974066917741,T
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.9785865353952171,1.9105187973125632,-0.3161517370966239,2.2733248078870583,T
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9789119079400384,0.36853593732630685,-0.16174598324463885,2.1195697991247155,F
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.980503336298857,1.5913361259361893,0.04742407315319386,1.9135825994445201,T
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.9832523957805789,2.3796869305976593,-0.48389448297841653,2.450399274539574,T
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9847202703023277,0.9654517529015312,0.4017856727864294,1.5676548678182258,F
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9910514773227314,0.6070879284481314,,,T
OCCNc1ccc(cc1OCCO)N(=O)=O,0.9969900009665856,0.024388995821753138,,,T
ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.9975457587208644,-0.24142195171199538,-0.5506597282528524,2.545751245694581,T
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.9988027822026136,0.22438227140350767,-0.21512137246101226,2.2127269368662397,T
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.0063226134662817,2.3796869305976593,-0.39404251860820194,2.4066877455407654,T
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0096689546535147,1.2721660588211523,0.6904586924256022,1.3288792168814272,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0106351965262408,0.6990959232648295,-0.20976161526641968,2.231032008318901,F
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.0182310645796098,0.40346887816639565,-0.29894037610309954,2.3354025052623193,T
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0214055540540712,1.5497336697290072,0.2960162639320032,1.7467948441761392,F
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.0248666645919495,1.5534473004973242,,,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.025573975924615,0.34459526699145665,0.10317066989512225,1.9479772819541077,F
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,1.0296883501818759,0.26235420943811166,-0.6592343000967191,2.718611000460471,T
NC(=N)NCCCCCCCCNC(=N)N,1.0341483171408465,1.0914077611524307,0.46354286435249803,1.6047537699291952,F
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.0341497437705396,1.750413334955077,-2.010405305925904,4.078704793466983,T
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.0348138641896847,2.0552459785864565,-0.06843896485345957,2.1380666932328287,T
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0354804469505117,1.2580215857840296,0.6148406002815001,1.4561202936195232,T
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0359201530857132,1.4073569873961393,-0.4990138535083446,2.570854159679771,T
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0403764616480113,1.6278800180616648,-0.1596239089878848,2.2403768322839075,T
CCN(C(=O)SCC)C1CCCCC1,1.0413369384705895,1.8560488835760365,-0.36844689215161597,2.451120769092795,T
COc1cc(Cl)c(cc1Cl)OC,1.0441354119528283,0.21917163032699746,-0.2454875574724089,2.3337583813780656,T
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.0449657112150754,1.7295132231018862,0.4700024961357312,1.6199289262944196,T
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.0551581159480201,0.2957207588154646,-0.014591572127489405,2.12490780402353,T
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0588035895560173,0.9231048061339493,0.7301255804939945,1.3874815986180402,T
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.0601666952580786,1.5947226210669956,0.44256655667960854,1.6777668338365488,F
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0659024522705525,1.112916569666931,-0.4949476883387949,2.6267525928798996,F
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.067230966832875,0.3390107151296022,0.09808985522751634,2.0363720784382338,T
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0675923578322613,1.276895587301321,-0.31831936969042074,2.4535040853549432,T
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.0814324949415242,1.4216129602890024,-0.4673158461473028,2.630180836030351,T
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.0825162729714353,0.12242134816022694,0.1793331729144898,1.9856993730283807,T
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0854051215388967,1.5913530743442346,-0.20126722378156514,2.3720774668593583,F
CNC(=O)O/N=C(\SC)/C,1.0920320718780623,0.9267583523880014,0.5982040241890776,1.585860119567047,F
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0990584383568094,2.0980543258392204,-0.12080368698642197,2.3189205637000407,T
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.0998548639630068,0.8165675546114508,-0.16298758858122908,2.3626973165072425,T
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.0999786867066075,0.6579046622102105,0.09285825127815084,2.107099122135064,T
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1076740682727533,0.835290336460121,0.8425536633010635,1.372794473244443,T
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.110636509607607,2.0047071116780755,0.914856018037812,1.306417001177402,T
NC(=N)NCCCCCCCCCCCCOC(=O)C,1.1124912215330323,0.9931062920520995,0.7094768473134798,1.5155055957525847,T
S=C1NCCNC(=S)S[Mn+2]S1,1.1166841173845665,0.9643301653483193,-0.01516285574452314,2.248531090513656,T
OC(=O)COc1ccc(cc1C)Cl,1.1180542576210988,1.3619681642499644,-0.4370111924784952,2.6731197077206925,F
NC1CCCCC1,1.1220944277715315,0.2237441581268812,-1.6521856794199878,3.8963745349630505,T
CCCN(C(=O)SCC)CCC,1.122471700671847,1.1011057762548884,,,T
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1245709976792977,1.3989182722159768,0.08632113187307011,2.1628208634855253,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.129715244938587,2.3457079184197034,0.5109710617499198,1.748459428127254,F
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1321815064392644,1.4910530201781254,-0.7934531108770524,3.057816123755581,T
CNC(=O)Oc1ccccc1OC(C)C,1.1353801454025847,0.6305406884193396,-0.2714879373281658,2.542248228133335,T
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.144156737034239,1.4662426584017179,0.37411453836626607,1.9141989357022118,T
O=C(Nc1cnns1)Nc1ccccc1,1.1460282135206512,0.8657910070679165,-0.1483726019012901,2.4404290289425923,T
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1467608238148788,1.1745924772260374,0.017122316403677118,2.2763993312260804,T
ClCC(=O)N(c1ccccc1)C(C)C,1.1491975631868871,0.9639702693434566,-0.08444566092333128,2.3828407872971056,T
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1524728576879917,1.3763449924968219,0.41777033385517226,1.887175381520811,T
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.161452237002817,0.4254131908061819,-0.0629030849859471,2.3858075589915813,T
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.162323939417919,1.1201303088977508,0.10396897376738923,2.220678905068449,T
NC(=O)c1c(Cl)cccc1Cl,1.1626413909075448,1.0332999123599014,-0.36451930751195194,2.6898020893270416,T
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.164623077925167,0.6903704997330997,-0.5060313573333572,2.835277513183691,T
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
CNC(=O)ON=C(SC)C,1.1653506711582078,1.0595589658676712,0.48795701524208934,1.8427443270743262,F
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1656343100191007,1.1560388165278184,-0.1267089369859451,2.4579775570241464,T
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1678652022709572,1.825126471112583,0.32989322461806947,2.0058371799238452,T
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.1708056672294689,1.2735988378970775,0.33456787081790673,2.007043463641031,T
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.17243555035137,0.8409745087750948,0.006380509393615119,2.3384905913091245,F
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.174032757138473,1.2827069197448362,0.211208338158412,2.136857176118534,T
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1771769464935535,1.4555533513757934,0.15281337658698946,2.201540516400118,T
CNC(=O)Oc1cc(C)cc(c1C)C,1.17735119186432,0.5137821153320272,0.07396610851663676,2.2807362752120035,T
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1826484016680918,1.4266525603430633,0.12934556119175555,2.235951242144428,T
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1848786393511108,1.2473140302104877,-0.34002136844860087,2.7097786471508227,T
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1915607092990632,0.7637598179628551,0.0906917729445127,2.2924296456536135,T
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.1960561640487963,1.764850463526756,0.3098934254474517,2.082218902650141,T
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1964314936561933,0.19339272766191082,0.4134654220841083,1.9793975652282783,T
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1973738190459797,1.286098038116031,-0.2894760726413481,2.6842237107333076,F
CN(C(=O)Nc1ccc(cc1)Cl)C,1.1999858289836316,0.2011767757795997,-0.2249290839322977,2.6249007418995607,T
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,1.2014036436153932,2.992124256232415,-0.21951093784777354,2.62231822507856,T
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2065586256200032,2.170818490231342,0.46884147756728944,1.9442757736727168,F
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.227652136040135,1.5762300113736614,1.1922215757574637,1.2630826963228061,F
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2387585263130327,0.3629004385826259,0.805210501286054,1.6723065513400115,T
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.2540513517305323,1.1772175409292547,-0.0793017492049346,2.587404452665999,T
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.255016586409965,0.3241850105488455,0.3234066544975388,2.186626518322391,T
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2579520878605064,1.0174100489993485,0.3593853400239597,2.156518835697053,T
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.2586859606704202,1.9613055593086137,0.24165949463171388,2.275712426709126,T
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2589377426589352,2.0392344018800066,0.38549265989241,2.13238282542546,T
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.26393999979478,1.5695540488911521,0.2449010723595264,2.2829789272300336,T
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.264579011921401,1.2479822997809782,-0.02372748666699409,2.552885510509796,T
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.26909605752381,1.0248666645919495,-0.03185745942920648,2.570049574476826,T
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2723037477250898,1.2841971462426878,-0.08356957631199524,2.628177071762175,T
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2750240791938892,1.9272355789492495,0.24745899167799412,2.302589166709784,T
OC(=O)COc1ccc(cc1Cl)Cl,1.2761959235437548,0.5520671344078197,0.3994364152547878,2.152955431832722,F
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2838681860217687,1.0360328271872385,0.2741107039623569,2.29362566808118,T
OC(=O)C(Oc1cccc(c1)Cl)C,1.2924174953909429,0.30236968685337956,0.2574390832347191,2.3273959075471664,F
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.2964301670074017,0.596057844345424,0.32971831200521495,2.263142022009588,T
Clc1ccccc1,1.298146982300429,-0.027797943350299427,-0.27248817560711447,2.8687821402079727,T
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3045151551515992,1.8250684064715574,0.4943497009716198,2.114680609331579,F
CCSC(=O)N(CC(C)C)CC(C)C,1.3090526129022673,0.33720440522271905,0.038100180071290124,2.5800050457332446,F
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3126691077583252,-0.2923668466362255,-0.7954593809441517,3.420797596460802,T
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.3203303836472875,1.0114633380715627,0.07417464162137666,2.5664861256731983,T
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3228904302761453,1.2174242750644266,0.20961147868608365,2.4361693818662067,T
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.323200915655942,0.1399076639183564,0.38944881753065785,2.256953013781226,T
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3235915351494345,1.1715755542485882,0.17345903091518822,2.473724039383681,F
CCNc1nc(NC(C)C)nc(n1)Cl,1.3378540969044008,1.1473611962004826,0.6400304793952711,2.0356777144135307,F
CN(C(=S)SSC(=S)N(C)C)C,1.3392000844912555,1.3202996191280358,-0.35906747897693725,3.0374676479594482,T
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.339763701355261,0.6942188487450178,0.5074040776991257,2.1721233250113965,T
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3408115863007561,1.896880746454286,0.021966703987023495,2.6596564686144886,T
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.3431969436336522,1.876475019057268,0.45501727592507824,2.231376611342226,T
CNC(=O)ON=C(C(=O)N(C)C)SC,1.34811323933771,1.6507613373118732,0.19329737257153545,2.5029291061038847,T
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.3700962648978505,1.7796314025521536,0.503160649856333,2.237031879939368,T
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3855929819826198,3.2319615946008633,0.1755756061593221,2.5956103578059175,T
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3859411392454546,1.6308806632155042,-0.023002165072995018,2.7948844435639044,T
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.3932819040187658,2.1221450940410347,-0.2919131727363349,3.0784769807738668,T
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3965855485389447,1.549581519063189,0.7316333086863747,2.0615377883915147,F
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,1.4034202328422984,1.895001050700366,-1.510781660765752,4.317622126450349,T
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.4068423865086555,0.926061809364747,0.5484629863485758,2.265221786668735,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4108387679070769,2.138294674164148,0.5641643721631421,2.2575131636510117,F
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.415266912846045,0.4823578716048226,,,T
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4170411061078378,1.6922125433461526,0.48817359521451986,2.3459086170011556,F
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.417668577632838,1.5738792912533845,0.7324402087658769,2.102896946499799,F
CCCN(C(=O)SCc1ccccc1)CCC,1.4386441520147337,2.03861687869583,0.5194539570955355,2.357834346933932,T
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.444017690390204,0.5227050622218726,0.9220054708506665,1.9660299099297416,T
Oc1ccc(cc1Cl)C(C)(C)C,1.4592028073269847,-0.06807448990764815,0.24929535168161476,2.669110262972355,T
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.4726213873487217,1.1449627881453102,0.14550879686055196,2.7997339778368913,T
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4762368743397136,0.9654517529015312,0.023076181415708108,2.9293975672637194,T
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.480837116309686,2.1597809534601558,0.5118168678779985,2.4498573647413737,F
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4830855586303242,1.550259406220714,-0.2490402318883702,3.2152113491490186,T
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.4907880439328465,1.302657301989526,0.3420658890219508,2.639510198843742,T
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5106253585463483,1.1046327112266383,0.41162843275873207,2.6096222843339643,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.518032099038918,0.8323812299293085,0.7313673705809528,2.3046968274968833,F
CNC(=O)ON=CC(SC)(C)C,1.5238369120021453,3.279352906359489,1.072443642243876,1.9752301817604148,T
CON(C(=O)Nc1ccc(cc1)Cl)C,1.5248402636461054,2.0307005985741227,0.4301651103691384,2.6195154169230723,F
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.532033550812172,0.446231021019864,0.630309267479698,2.433757834144646,F
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5379795616337226,1.225205758260884,1.0471657897763464,2.0287933334910986,F
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.5385048955864462,1.2267915364902278,0.8424049542059677,2.2346048369669247,T
COC(=O)Nc1nc2c([nH]1)cccc2,1.5385766649777448,0.14495892528589976,0.3681854643826814,2.7089678655728084,F
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5560031956135598,1.598814644976232,0.4072772574862098,2.70472913374091,F
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.5594984405815755,0.8442020296654076,0.809394991400427,2.3096018897627237,T
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.5718489194297671,1.7450328710979002,-0.11713567472402553,3.2608335135835596,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5751437697718327,2.7014962455330385,0.5525544922731704,2.597733047270495,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.576976062062041,2.303556236861001,0.5259691078550925,2.6279830162689892,T
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5837553636615151,2.2845565889047834,0.9149910620756087,2.2525196652474215,F
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.6023321540378035,1.4025399993727952,0.2440109048213832,2.9606534032542235,T
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.6042764125342237,0.9758017677931314,0.7694677128211772,2.43908511224727,T
[S]C(=S)NCCNC(=S)S[Mn],1.608814504719842,0.597669823868334,1.2387893890338026,1.9788396204058816,F
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6097406546894115,3.558351987474352,0.4085104220731297,2.810970887305693,T
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6121765363204872,2.309954619710552,0.9051825760058808,2.3191704966350937,F
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6220741998486172,1.549581519063189,0.8891987365359224,2.354949663161312,F
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6229836420527344,1.4703900101310987,0.9591878791503633,2.2867794049551056,T
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6241885029369239,1.6042019938366077,0.662302285856945,2.586074720016903,F
c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.6410687984510697,0.2448724686893053,0.7375208037149265,2.544616793187213,F
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6513181078599448,1.5566118285721733,0.22667379838235346,3.075962417337536,T
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6650806895109604,1.0357262236334814,0.5468409692377163,2.7833204097842046,F
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6702918584011173,1.2211327542550814,0.5531245325902849,2.78745918421195,F
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,1.7077969556135522,0.2760684247270624,,,T
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.7097399377529068,2.170831362029858,0.5918247680109219,2.8276551074948917,T
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.7182436092221842,1.187507779053734,0.5413023134191717,2.8951849050251965,T
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.740309816762905,1.2716218656999372,1.0255986314915861,2.455021002034224,T
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7485271606369248,1.182467683028378,0.7850149573705819,2.712039363903268,F
CON(C(=O)Nc1ccc(cc1)Br)C,1.7549538758775745,1.5797464954135645,0.5750824744255627,2.934825277329586,F
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.776829358404839,2.1159129945213895,1.2131562496890487,2.340502467120629,T
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7792404623977731,2.305860052357369,0.5431762421957191,3.015304682599827,T
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7829662843224567,1.6004820295651263,0.9839070102040474,2.5820255584408662,F
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.7925783523252783,1.0855457707987952,-0.08665773400458265,3.6718144386551392,T
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.7992164724026964,1.425436324184721,0.07731397099364767,3.5211189738117454,T
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.8287562116218097,0.816844084565987,0.3090379807015784,3.3484744425420407,T
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.8442433752414922,0.8215974362153047,0.9489819422915533,2.7395048081914313,T
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.849404427960883,1.7998885403761986,1.39969028855098,2.299118567370786,T
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.853565816596675,1.9591604053146598,1.6673616608437594,2.039769972349591,F
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.859032940621103,2.3820356307764845,1.0023577295772395,2.7157081516649666,T
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8895214448686148,1.723342922261923,0.537626139350146,3.2414167503870837,T
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.891597979296387,2.2700099715097792,0.17248915021476074,3.6107068083780134,T
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.8997986961320596,2.0557292560677216,0.49845286316526316,3.301144529098856,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.9003566981573914,1.5561583389288367,1.0189793466731123,2.7817340496416705,F
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.9109875650124937,2.849366346253572,-1.4666651130036397,5.2886402430286275,T
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9177569744823584,2.100015437450609,0.9861982887370763,2.8493156602276404,T
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.927806431227453,1.8510890068906436,1.676522875947652,2.179089986507254,F
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,1.9358669669867754,1.4854920926979605,0.17670835430096532,3.6950255796725857,T
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.940976196966483,0.8082696066371436,0.44027986804010966,3.441672525892856,T
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9552388058402002,2.6230764755819704,-1.3127582789096521,5.223235890590052,T
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.9663940014888317,2.016567677914724,0.6300697612665083,3.302718241711155,T
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.9702382724489687,0.7134465170165842,1.2067234565386233,2.7337530883593137,T
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0290496362675916,2.8125920975774465,1.109920674202551,2.9481785983326323,T
CSCC(=NOC(=O)NC)C(C)(C)C,2.038984771005772,1.5609358621389502,1.0238113704819962,3.054158171529547,T
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.0469725432710413,1.7843888703871507,0.9991566770620999,3.0947884094799827,T
CCNc1nc(SC)nc(n1)NC(C)(C)C,2.0487755784003134,1.2065658549221894,1.4099470731115606,2.6876040836890662,T
CCNc1nc(NCC)nc(n1)Cl,2.0543236928573534,1.5929887382061456,1.3026852019723685,2.8059621837423383,F
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0817195189940056,2.119602942245447,1.4014111337029456,2.7620279042850657,T
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.1179657661794686,1.8226655444942998,0.6721513246605912,3.563780207698346,T
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.132871685825928,1.7666484723467257,1.1434039639168034,3.122339407735052,T
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.2064172655621066,2.086832774211438,1.1221521253053999,3.2906824058188135,T
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,2.2070080196680024,1.3996588688637353,1.4094981084981555,3.0045179308378493,T
CCOP(=O)(SC(CC)C)SC(CC)C,2.2118493852610994,3.0598482394569304,,,T
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.215892027881078,1.9296681814287735,0.9648399758855275,3.4669440798766287,T
CNC(=O)CSP(=S)(OC)OC,2.228841049041629,2.962374330085281,1.3118496549385879,3.1458324431446703,T
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.2694510923602733,2.4732602189766197,0.8897363173729276,3.649165867347619,T
CSc1ccc(cc1C)OP(=S)(OC)OC,2.2749535018932034,2.689282029336228,0.7776805487146703,3.7722264550717366,T
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.3160365409957633,2.1973836067160732,1.0515677634557794,3.580505318535747,T
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.3408051631901974,2.1661965219008414,,,T
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.3665645837949616,2.535123128541814,0.6720586562382798,4.061070511351644,T
CCSCCSP(=S)(OCC)OCC,2.3792935784598592,3.438385878959815,0.9768889611155824,3.781698195804136,T
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.3796869305976593,0.7139468805215903,,,T
S=C1NCCCN1,2.390412801985907,1.34157008240595,,,T
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4244920000736565,3.0223586898833017,1.2876224793046536,3.5613615208426594,F
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.434352972067329,1.8436697332452026,2.0121235707239924,2.8565823734106655,T
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.440310501949937,2.1632497125104866,1.2439533704717556,3.636667633428118,F
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.4490168865442157,2.67993684040502,1.5044201882642008,3.3936135848242306,F
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.4496292013686163,0.3159000388714622,2.068853466636951,2.8304049361002814,T
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.4717795682679555,2.3299703776416365,1.1686730659814677,3.7748860705544436,T
CNC(=O)C=C(OP(=O)(OC)OC)C,2.4794919304721263,2.6954017736563625,2.008990946296684,2.9499929146475687,T
COP(=O)(OC=C(Cl)Cl)OC,2.489875321061863,1.997268865188937,1.4220491228533871,3.5577015192703385,T
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.5217978300200787,1.4477577716432979,1.6223493668520699,3.4212462931880876,T
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.5238170588355517,2.3806193392221147,1.956984302855282,3.0906498148158215,F
COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.5293062742299393,2.8064580114337825,1.4696010878269121,3.5890114606329666,T
COC(=O)C=C(OP(=O)(OC)OC)C,2.559502645048716,2.8064580114337825,1.3784116225315706,3.7405936675658613,T
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.56100432134318,0.5918350597992886,,,T
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,2.5678097005990126,0.585645126657133,,,T
CCOP(=S)(SCSC(C)(C)C)OCC,2.589706445756554,3.5709705331517814,1.6070021164059685,3.5724107751071394,F
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,2.6164986799607215,1.5351529104366932,1.2603166655473999,3.972680694374043,T
CCCSP(=O)(SCCC)OCC,2.6796528163953575,1.997013659143215,1.4890274487633006,3.8702781840274145,T
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,2.6917656346776577,1.458183705956146,1.7007217437067261,3.6828095256485893,T
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.7367460396751246,1.7871861885535514,,,T
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7536842292856583,2.574873529491226,1.1914134523878166,4.3159550061835,F
CNC(=O)CCSCCSP(=O)(OC)OC,2.761652519164201,2.7260038862407203,1.4372319964811893,4.086073041847213,T
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,2.7792671042819546,2.9375684468373877,2.136275510109493,3.4222586984544163,F
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.780905180057331,1.730499539157225,1.293835459241355,4.267974900873307,T
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.825549411235741,1.890691494753251,2.282048887078271,3.3690499353932113,T
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,,T
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,2.861784837618275,2.804590566004922,2.1821729844177256,3.541396690818824,F
COP(=O)(SCCS(=O)(=O)CC)OC,2.8761144133958574,2.9416499077893463,2.5290699658063795,3.223158860985335,T
CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,,,T
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,2.8878366979162937,2.7553159367231137,2.254807519235224,3.5208658765973633,F
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9923701163225958,4.562186041152654,1.8751967620714416,4.10954347057375,T
CCSCCSP(=O)(OC)OC,3.128792523502002,2.8181849850005256,2.4893217825235565,3.7682632644804475,T
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1687070691957615,3.740818519614037,1.775764690694129,4.561649447697394,T
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.245827151983049,2.30671720992754,1.819796190753309,4.671858113212789,F
CCSCSP(=S)(OCC)OCC,3.2698484856891628,3.211485180279816,1.907362329276617,4.632334642101709,F
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.3029005733569146,3.083217020933727,1.9938057497069086,4.61199539700692,T
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.750866766910515,3.0473780315254384,2.137276174738952,5.364457359082078,T
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.760810298374433,3.5323677092073256,2.2632353328648964,5.258385263883969,T
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.7694127257842314,1.910554141726166,2.2624089526159756,5.2764164989524875,T
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,2.0938643699223247,,,T
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.8699940481395347,2.7357253846684157,,,T
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,,T