smi-ted/finetune/moleculenet/biodegradability/test.csv

,BCUTi-1h,BCUTp-1h,SpDiam_A,BCUTs-1h,BCUTd-1h,smiles,Class
2865,0.3811165803726899,0.05234405284450033,0.824527572575494,0.6919664310503088,0.7484491499253629,OC(c1ccccc1)c1ccccc1,1
165,0.3811168606363182,0.048160315626183725,0.8411789897309394,0.6919664881724399,0.9520817299520662,CC(/C=C/C1CC=C(C)C1(C)C)C(C)O,1
1782,0.5334435082258215,0.3292172423696836,0.8214771865493173,0.3897301762422155,0.9524433258099317,COP(=S)(OC)SCc1[n]c(N)[n]c(N)[n]1,0
2234,0.276768972517615,0.08723393920255401,0.5782266431315041,0.03167243978892398,0.4990038092811717,ClCCCl,0
1727,0.5378273691505164,0.05214154106020691,0.8462717231946757,0.994694488923723,0.761938629790603,COC(=O)c1ccc(cc1[N+]([O-])=O)C#N,0
675,0.38111897524232274,0.04046771547337891,0.7632499989519741,0.6919598830964803,0.9495120058280321,CC(CCCC(C)(C)O)C=C,1
2284,0.276728205969631,0.08748958347677094,0.8446057653909772,0.1265757136369143,0.763713628701642,Clc1ccccc1-c1ccccc1Cl,0
1426,0.5327463542642303,0.032056940792270894,0.7297649316130724,0.6957015548041124,0.7160791188962808,CCN(CCC#N)CC,0
1654,0.5305987166957795,0.204790715196719,0.5782266431315041,0.24989516133144715,0.525611943953845,CN=C=S,0
340,0.5607808228738578,0.03471482752191685,0.827095877444562,0.5423402392295052,0.9513984574072297,CC(C)(/N=N/C(C)(C)C(N)=N)C(N)=N,0
2045,0.5607784608603978,0.05751812564722597,0.8640958301239886,0.9946945609088849,0.7715625006165951,Cc1cc(c(cc1)/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
161,0.38327842725465944,0.007789774791693904,0.35736371865602556,0.8446518214791261,0.2860096122320329,C=O,1
3016,0.529035034073182,0.08703284559529245,0.8622276244057245,0.8442393722361141,0.7605411820034138,Oc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1,0
13,0.09303919380384262,0.22493061146847998,0.6939587569480274,0.04035172317150246,0.5196594845492032,BrCCCCCCCCCCBr,0
494,0.5329453000205575,0.05350065997892822,0.8668738730989153,0.6958845094751666,0.9521103088209538,CC(C)(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,0
495,0.38206282350843823,0.053495541202181474,0.8669998520550143,0.6921407585534076,0.9521106812745642,CC(C)(c1ccc(cc1)OCCO)c1ccc(cc1)OCCO,0
730,0.5290223685121007,0.026782238051519747,0.7147274373120508,0.6921253330900186,0.7146595857441143,CC(O)CNCC(C)O,1
898,0.5290346318850241,0.2017096856412724,0.826598037186054,0.8442390664695769,0.7651575306389314,CC1OCCSC=1C(=O)Nc1ccccc1,1
1792,0.38203788436336117,0.09012167360115003,0.8715855462676202,0.31534478929089826,0.7823147997693451,COc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl,0
2124,0.051774590336103765,0.0519459574190288,0.8452323389421585,0.24378323454062348,0.7403501748444874,Cc1ccc(cc1)C1CCC(CC1)C1CCC(CCC=C)CC1,0
2584,0.3833133469686576,0.08678989016122013,0.6903736904571112,0.8442386486132143,0.7179516124111249,O=C(Cl)CCCCl,1
1453,0.529021918242413,0.024981361873041508,0.6439471700538358,0.16465645557467154,0.5120321964178712,CCNCCC,1
1509,0.3842827965422675,0.02313881127692735,0.7009941500159825,0.8442392165655384,0.7179525296618866,CCOCCOC(C)=O,1
797,0.529528533698568,0.09003830165471871,0.8546329287229539,0.8442389871064209,0.9509224913752621,CC1(C)OC(CN1C(=O)C(Cl)Cl)c1ccco1,0
75,0.5290217714751546,0.0277483855267302,0.6464770402217779,0.1646346926972763,0.5204902199462285,C1CCCN1,1
1404,0.3817284825594589,0.026056386326371583,0.6968077282377033,0.6919662381918514,0.7142930366188567,CCCOCC(C)O,1
321,0.3842544630912861,0.050166411351833584,0.7742122448034584,0.8442392795577016,0.721852271409886,CC(=O)OCc1ccccc1,1
110,0.38461599812144875,0.039326336387145666,0.7266424576854772,0.8444036851308254,0.7192633816220312,C=CC(=O)OCCCCCCOC(=O)C=C,1
1599,0.5680724131084931,0.20495162767458747,0.9192335843283373,0.844571457886323,0.7731654560227684,CN(C)CC[n]1[n][n][n]c1SCC1CSC2C(NC(=O)Cc3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O,0
1330,0.5300689769242664,0.08850515032382378,0.8210317153143039,0.8442391199810584,0.7511536918215809,CCCCN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
205,0.27652205052562406,0.086396467960415,0.6603220506568478,0.24229297338814995,0.7179396955436564,CC(=C)CCl,1
2478,0.5291030319458292,0.5964004555623355,0.8862856547268866,0.8444066100020924,0.7848244460706867,Nc1c(I)c(c(I)c(C(=O)NCC(O)CO)c1I)C(O)=O,0
481,0.38427577907742316,0.08701685494175293,0.8273465398128492,0.8442424028105229,0.9509251262579064,CC(C)(Oc1ccc(Cl)cc1)C(O)=O,0
1452,0.5290226978601571,0.050650394437942836,0.8091975607553819,0.6921423218236219,0.7403640564426436,CCNCC(O)c1cc(O)ccc1,1
368,0.3811209715867685,0.051383587980625756,0.8498528784689453,0.6919975490403315,0.9518474217585824,CC(C)(C)CC(C)(C)c1ccc(O)cc1,0
2941,0.3845693962854102,0.32290014250823923,0.8555895553936461,0.8441559711915203,0.9556790804778141,OP(O)(=O)C(Sc1ccc(Cl)cc1)P(O)(O)=O,0
2032,0.5315341555703053,0.32783975618891464,0.8434097356644964,0.3156054520763777,0.9524504863424704,Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC,0
349,0.38331326934490084,0.08663159278923638,0.7773832130211163,0.8442386401920392,0.9506939744230104,CC(C)(C)C(=O)Cl,1
3073,0.38112080699360007,0.08702181703975476,0.7838869961866185,0.6919972086553098,0.7506133532833198,Oc1ccccc1Cl,0
45,0.5304977117842382,0.05078593494635475,0.8298585876941512,0.8444063495010901,0.7483741578504962,C/C(/CC(=O)OC)=N/C(c1ccc(O)cc1)C(O)=O,1
829,0.5295160605193336,0.045025355502646525,0.9327528504145862,0.8442391452063533,0.9527411229583032,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(C2=O)N1CCCC1,1
1089,0.3847309770195282,0.03453321848838403,0.8357678063701552,0.8444043416466458,0.7507288244247293,CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC,1
1498,0.384352406240132,0.2253843662137614,0.8879124376209948,0.8444045429582416,0.7745504290524445,CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)=C1C=C(Br)C(=O)C(Br)=C1,0
99,0.2767948464041696,0.08825469248407691,0.7147274373120511,0.24282857704962993,0.7390772886426104,C=C(Cl)C(=C)Cl,0
1410,0.530251717613798,0.0870538795883295,0.8398570724951939,0.24402466807519832,0.7520655915570873,CCCc1cc(ccc1Cl)-c1cc[n]cc1,0
1988,0.3811205243304312,0.05172494427622648,0.8025770095358823,0.6919972543230358,0.7510724973590708,Cc1cc(C)c(O)cc1,1
2467,0.5307129647859177,0.20490956545705213,0.851701008806061,0.38954209273004814,0.7547706495754585,Nc1[n]c(c[s]1)-c1cc2ccccc2cc1,0
2820,0.3845798114181034,0.05148269556567897,0.8177359608420413,0.8444079253125638,0.743993899632863,OC(=O)c1cc(ccc1)C(O)=O,1
1201,0.03655284586011964,0.03667383097129068,0.7114910961367612,0.0898420896342145,0.5257832586602776,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1000,0.3833134543859593,0.08661990603718328,0.7600258115027629,0.8442387328285719,0.7381186464980565,CCCCC(CC)C(=O)Cl,1
2456,0.5291818743711905,0.3217804609571831,0.799089567606983,0.8439873924512984,0.9520010897392542,NP(N)(=O)Oc1ccccc1,1
988,0.3811160516915293,0.029837528041255,0.6797461866305622,0.6919661302475578,0.7142917987575843,CCCC(C)O,1
203,0.04326772189126005,0.0434109323587345,0.7679607448629481,0.24229367419583345,0.9495159233835334,CC(=C)CC(C)(C)C,0
1729,0.537817384070121,0.051794194319504105,0.8529623788112429,0.9946946309774027,0.7621101617249219,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OC,0
98,0.38457881382425185,0.04270219724770841,0.7564972372582823,0.8444077120940319,0.7396309459490482,C=C(CC(O)=O)C(O)=O,1
666,0.38190806806124566,0.0508847806591024,0.8168534562193425,0.3148232848931408,0.7397412448941242,CC(CC)c1ccc(cc1)OCC1CO1,0
1248,0.38111413990244314,0.032809698412997135,0.6968077282377033,0.6919804734576535,0.520150369398375,CCCCCCCCCCCCO,1
2114,0.5378161377177655,0.05093698692667242,0.8229284651304064,0.9946942183988261,0.7574790025568355,Cc1ccc(c(O)c1)[N+]([O-])=O,0
2301,0.9961886039980472,0.035536973498191515,0.8869464704881518,0.9964371076574365,0.9814540113737426,FC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,0
2241,0.2769766909512059,0.08860093376689793,0.8086157884409674,0.11775119811620802,0.7510889154474752,ClCc1cc(Cl)c(Cl)cc1,0
2554,0.5378211913911302,0.08702884563232532,0.8192404277822304,0.9946941746062923,0.7516018825217341,Nc1ccc(cc1Cl)[N+]([O-])=O,0
3,0.0991243120075278,0.2278154026657528,0.6189721174939861,0.0,0.7133708240361367,BrC(Br)Br,0
790,0.5309891704485623,0.040303562559148354,0.8958660598499066,0.8444059031873514,0.9548458721448092,CC1(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C(C)(C)N1OCCCCCCCC,0
442,0.050839309646879105,0.05100758107376169,0.817735960842041,0.12808866295634927,0.9507064721114515,CC(C)(C)c1ccccc1,0
857,0.545637105264233,0.20790682802935195,0.8749981296776075,0.8451981862316147,0.9556490929100987,CC1CC(=O)N(N=1)c1cc(Cl)c(cc1Cl)S(O)(=O)=O,0
1909,0.5316925387114169,0.021096188041579422,0.799089567606983,0.9946732680817123,0.9497386105545298,C[N+]1([O-])CCOCC1,0
2160,0.5296975088393596,0.05190527806027906,0.8307164908329265,0.8442390914100872,0.7634936064676028,Cc1cccc(C)c1NC(=O)CN1CCNCC1,0
486,0.38206481142540394,0.2253846298210424,0.8874365501103827,0.692141004792991,0.9521150359045932,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,0
685,0.3842760284731477,0.035211284219457295,0.8090074830168521,0.8442424831202291,0.9511411026923169,CC(CO)(CO)C(O)=O,1
1999,0.38112279587267484,0.20190202692806675,0.8392006799112327,0.6919981957639996,0.7637703497956831,Cc1cc(CSCCCCCCCCCCCC)cc(CSCCCCCCCCCCCC)c1O,1
1197,0.035865924006641015,0.035984635496843054,0.7105376744515728,0.08983540322387076,0.5247569041991912,CCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
2893,0.38178025318063336,0.02579837183222733,0.6949742674640271,0.6919801972032145,0.7165094488188296,OCC1CO1,1
2480,0.5293164348117965,0.5964011556941049,0.888426827555288,0.8444050088530823,0.7848595994126193,Nc1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
954,0.5305240472716233,0.03582518852928451,0.8306863945890524,0.8445705863859709,0.9502000340312329,CCC(COC(=O)CCN1CCN(CC1)CC)(COC(=O)CCN1CCN(CC1)CC)COC(=O)CCN1CCN(CC1)CC,0
1677,0.5460741651609733,0.0034422703724647508,0.5053886176234343,0.38996533895924335,0.47833658529937917,CNN,0
2598,0.38431169846259516,0.03711376020827395,0.8423748008059051,0.8442393101850851,0.7411225183971618,O=C(OCC1CC2OC2CC1)C1CC2OC2CC1,0
1928,0.5318524635282977,0.0870130478629974,0.8742939019379565,0.8444058355033772,0.9507745937077297,Cc1[nH]c(=O)[n](c(=O)c1Cl)C(C)(C)C,0
383,0.5302858434182567,0.20588847495416773,0.8181189747530967,0.2424406507729749,0.9495136446694902,CC(C)(C)NSc1[n]c2ccccc2[s]1,0
12,0.0930345459706643,0.2249293283287293,0.6716240987153574,0.03833606390650582,0.5163127876366326,BrCCCCCCBr,0
1730,0.5378172793497504,0.051791768738459365,0.8513633034895491,0.9946946493975144,0.7621023753787668,COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O,0
2744,0.5304549927892941,0.060773720102937356,0.9074742776077596,0.8444052840370089,0.7799767930218999,O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O,0
2539,0.5302772578524517,0.20597855553540378,0.910561940914227,0.8444039279400328,0.7787971327207406,Nc1ccc(Sc2[n]c3ccccc3[s]2)c2c1C(=O)c1ccccc1C2=O,0
2455,0.5460260512450685,0.08841377584574162,0.8315304356468202,0.38996451901220697,0.7638636242941406,NNc1c(Cl)cc(Cl)cc1Cl,0
1353,0.5292239381280957,0.03826139319225674,0.8237376475388084,0.8444045530153566,0.721656149025172,CCCCOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OCCCC)CC1,0
1144,0.38436435848722406,0.034048685249768285,0.8175638218117196,0.8442399148953057,0.7500472418390403,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
534,0.3832930716038585,0.034002417678987706,0.7147274373120511,0.8442387098957742,0.7373682436332522,CC(C)C(C)=O,1
3020,0.3842545704292286,0.05157335382906808,0.79086554738425,0.8442425529010218,0.7233616214156144,Oc1ccc(/C=C/C(O)=O)cc1,1
2975,0.5328151232515572,0.02302477987075946,0.799089567606983,0.692319538698279,0.7306881852934718,Oc1[n]c(O)[n]c(O)[n]1,1
2963,0.531580265662646,0.2079059030855429,0.8588842636578823,0.8451425625302516,0.9556199448384185,OS(=O)(=O)c1cc2[nH]c([n]c2cc1)-c1ccccc1,0
282,0.5607853501149136,0.5960529971027537,0.8577184816201677,0.9946948696573932,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(I)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
2198,0.27684966271930955,0.08844615918573229,0.5782266431315041,0.11834910378541416,0.5224259779455859,Cl/C=C\Cl,0
581,0.3842361916511736,0.03492789523657547,0.7147274373120511,0.8442425685085095,0.7179921453600898,CC(C)CCCCCCCCCCCCCCC(O)=O,1
28,0.5286472166062954,0.05369216331789711,0.8342349459491164,0.8442398975193488,0.9502142548936282,C#CC1(CCCCC1)OC(N)=O,1
2933,0.3855343120560706,0.2078654616494678,0.7412843120626684,0.8451418978903829,0.9544621268463732,OCS(O)(=O)=O,1
1783,0.5327357376636779,0.3278396432861888,0.8245275725754939,0.6957020886675436,0.9524474371913282,COP(=S)(Oc1ccc(cc1)C#N)OC,0
126,0.5286327515140683,0.037963277185780075,0.5782266431315041,0.3894783234445516,0.502586144955092,C=CCN,0
2932,0.384810674896908,0.2069737446007876,0.6603220506568478,0.8451636348313731,0.7215471670132562,OCS(=O)=O,1
586,0.3842749550850795,0.05070624809925217,0.8183289224312912,0.8442393930861578,0.7573247814187591,CC(C)CCOC(=O)c1ccccc1O,1
6,0.09482448665128174,0.22581509771337566,0.8029889869287168,0.03447564430721875,0.7377526205257338,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,0
713,0.5297279026462562,0.028004230928032448,0.7632499989519741,0.8442388230217961,0.7465112272627856,CC(O)C(=O)N(C)C,1
1631,0.5296169844731882,0.0517234632524613,0.8178289613452608,0.8442391564193048,0.7420022238573641,CN(Cc1ccccc1)CC(=O)c1cc(O)ccc1,0
1151,0.032997876390174374,0.0331070950200652,0.6968077282377033,0.08981180509519462,0.520150369398375,CCCCCCCCCCCCC,1
171,0.3842918173590859,0.04254451085450023,0.7336251309521541,0.8442390052920108,0.7394701003031465,CC(=C)C(=O)OC,1
521,0.38329326816388987,0.043886018734347276,0.7147274373120508,0.8442388223773964,0.7210691723560652,CC(C)=CCCC(C)=O,1
2914,0.5295141389743625,0.021960761313472965,0.7679607448629481,0.6919803586426264,0.716102416309551,OCCN1CCOCC1,1
291,0.3842562047915643,0.039283036952480255,0.7147274373120511,0.8442391515629306,0.7204456821891979,CC(=O)OC(C)=C,1
3029,0.3811203625826902,0.5960519735559395,0.7755101766658687,0.6919972647178462,0.7226892769871818,Oc1ccc(I)cc1,0
2054,0.5381000688238724,0.051308186443965786,0.8506694597302108,0.9948529289333057,0.7667193049410913,Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
1036,0.5320473119193063,0.05522497482908334,0.881145067237165,0.8442400736883846,0.7668542014531912,CCCCC(COCC(O)COC1=CC(=O)C(C=C1)=C1N=C(NC(=N1)c1ccc(C)cc1C)c1ccc(C)cc1C)CC,0
2490,0.5537008405668069,0.05911987505524341,0.909855709459188,0.8447363734202116,0.7806163106003136,Nc1c2c(ccc1-c1[n][n]c(o1)-c1ccc(cc1)-c1[n][n]c(o1)-c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
393,0.39744712822325523,0.03570013413062706,0.8211406147716326,0.32918585585636395,0.9506902210548712,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,0
1447,0.5296873484165832,0.20474261634432372,0.7147274373120511,0.16697377352023388,0.7188314309644309,CCNC(=S)NCC,0
630,0.995232310677963,0.20171198427498083,0.8209429229113868,0.9955189204653792,0.9495135784088578,CC(C)Sc1[n]cccc1OCC(F)(F)F,0
2142,0.5301416082949841,0.0870479840005815,0.8191094169794633,0.8442390318515665,0.7511480280301406,Cc1ccc(cc1Cl)NC(=O)N(C)C,0
1142,0.38425539132777686,0.035281322354623945,0.7274668836213795,0.8442392484541557,0.7188363924310299,CCCCCCCCCCCC(=O)OC=C,1
2985,0.38154959972822056,0.04997109036824776,0.8090074830168518,0.6923362916255608,0.7630870132144979,Oc1c(O)cccc1O,1
2347,0.5327348085014858,0.050423819932714276,0.7679607448629481,0.6957015778054305,0.7217566917894607,N#CCc1ccccc1,1
3068,0.38427543707272394,0.05158346541740649,0.8214251368934691,0.8442394724523081,0.7573339376909283,Oc1ccccc1C(=O)OCc1ccccc1,1
2466,0.5607816407568378,0.20857633335639025,0.9088030168762811,0.8457983087360328,0.9564675917827846,Nc1[n]c(c(/N=N/c2cc(c3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[s]1)-c1cc2ccccc2cc1,0
896,0.3845433331706043,0.052976634431940284,0.8878633296518311,0.8442409943512095,0.7689465236994014,CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(Oc4c3)c3cc(O)c(cc3)OC)C(O)C(O)C2O)C(O)C(O)C1O,1
2088,0.5304552519571057,0.06108604302103515,0.9097512349754344,0.8444054127311902,0.7801426214075544,Cc1cc2c(cc1)[nH]c1cc3c(cc1c2=O)[nH]c1ccc(C)cc1c3=O,0
772,0.5290258409110451,0.03699333536884336,0.8555895553936463,0.8442387058786782,0.9512055734625896,CC1(C)CC(=O)CC(C)(C)N1,0
2448,0.5288058904401218,0.05116882176184534,0.7939132672310636,0.38964423184379793,0.7268044014464509,NCc1cc(CN)ccc1,0
490,0.5295160042697402,0.05799529101072609,0.89207570222088,0.8442432812962579,0.9535809219220805,CC(C)(c1ccc(cc1)C#CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
2765,0.9952315236097915,0.023271222923153867,0.7773832130211163,0.9955188245694957,0.9506939744230114,OC(=O)C(F)(F)F,0
2623,0.3834876095000883,0.09088482112689272,0.893481285349934,0.844402941261424,0.7732976977155006,O=C1CCC(=O)C2C3CCC(C12)C3=C(Cl)Cl,0
602,0.38165946642508475,0.057015649089678155,0.8391259467443275,0.3146340748879176,0.7542979898593007,CC(C)COc1cc2ccccc2cc1,0
610,0.5358983430605844,0.02649526691682319,0.6603220506568478,0.8446529390833861,0.714319065306224,CC(C)N=O,0
2362,0.5329276756685668,0.052146070644546516,0.7913175377868524,0.6958805662441535,0.7236341483198574,N#Cc1ccc(cc1)C#N,0
2901,0.38129068642601016,0.026967408379205637,0.6439471700538358,0.6921392303601722,0.5120321964178712,OCCCCO,1
2276,0.2768260181624589,0.08851680583171462,0.8345773921171789,0.12830455112085373,0.7517275571563328,Clc1ccc(cc1Cl)-c1ccccc1,0
846,0.5607820550971652,0.08703991495615615,0.8454632432585912,0.8442391779278045,0.7565658490198451,CC1=NN(C(=O)C1/N=N/c1ccccc1Cl)c1ccccc1,0
783,0.53072201943854,0.04048945522785108,0.8679490274917903,0.8446388015536817,0.9513282115430917,CC1(C)CC(CC(C)(C1)CN=C=O)N=C=O,0
3136,0.5378171240864771,0.0884379718896004,0.8461984200112213,0.9946943831235806,0.7639805256571103,[O-][N+](=O)c1ccc(cc1)Oc1c(Cl)cc(Cl)cc1Cl,0
136,0.38484914387947367,0.32138925729751516,0.8042219816781268,0.8439870047056088,0.952444003843009,C=CCOP(=O)(OCC=C)OCC=C,0
1624,0.996694539739448,0.2078616215607323,0.9469203473260752,0.9969054630113612,0.9923983752455997,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
123,0.38423700064589683,0.03936406981249252,0.7131971510052896,0.8442427366932026,0.7179598346621212,C=CCCCCCCCCCCCCCCCCCCCCC(O)=O,1
2885,0.38437312692102754,0.032169385337113554,0.8130825474301537,0.8442430498606834,0.752602064424841,OCC(O)C(O)C(O)C(O)C(O)=O,1
808,0.38498352458807705,0.046492858311454666,0.8956784204689776,0.8444039450966476,0.9534512892624906,CC12C3CC(C=C3)C1C(=O)OC2=O,0
1074,0.38427387119654544,0.03503352765138301,0.7841353451064668,0.844239343913366,0.9497390289131983,CCCCCCC(=O)OCC(C)(C)CO,1
1546,0.05125431323730001,0.05142395827147317,0.7939132672310636,0.1232528769235525,0.7268044014464509,CCc1cc(CC)ccc1,0
2433,0.5288057823205312,0.02443342436994722,0.6189721174939864,0.3896440457995002,0.5076207192431794,NCCCN,1
2862,0.5318439211887789,0.08775330134844722,0.8338748923404714,0.6919664867775013,0.7571286339013031,OC(C[n]1c[n]cc1)c1ccc(Cl)cc1Cl,1
2385,0.5292120853545792,0.03128355084071993,0.7847696609450898,0.8445697677318136,0.7383142551661039,NC(=O)CCC(NC(=O)CN)C(O)=O,1
3153,0.5315238788965004,0.03773126177854369,0.7147274373120511,0.2472788795679439,0.5443637495622906,c1[n]ccc[n]1,0
1784,0.382920730547577,0.327839144461154,0.8584662724325104,0.31576745790570127,0.9524486919013426,COP1(=S)OCc2ccccc2O1,0
921,0.050854651507876714,0.05102297371429948,0.8274701742865704,0.1280844483800925,0.9509302446337518,CCC(C)(C)c1ccccc1,0
855,0.3832921992812439,0.03940668863946556,0.8315304356468202,0.8442386650333005,0.949748181940994,CC1CC(=O)CC(C)(C)C1,0
816,0.38334943826379053,0.04823540286842931,0.9359642507630602,0.8442394684396555,0.9527565652392271,CC12CCC3C(C1C(O)CC2=O)C(O)C=C1CC(O)CCC13C,1
2119,0.0518022381433334,0.051973696736862196,0.826037796866572,0.12194439212931821,0.9507069180681076,Cc1ccc(cc1)C(C)(C)C,0
255,0.38330927294038286,0.03446412218775485,0.7679607448629481,0.8442389235219663,0.9495159233835334,CC(=O)CC(C)(C)O,1
2399,0.5286347101595403,0.03103735330075763,0.7528664876490262,0.8444077562739147,0.7377612306334926,NC(CCC(O)=O)C(O)=O,1
396,0.39709214398067916,0.05073146910844745,0.8369699760155621,0.32884891786290793,0.951033353845353,CC(C)(C)OOC(C)(C)c1ccccc1,0
2774,0.38458710849782207,0.09195121408518353,0.9407878246193215,0.8444082528556549,0.983009142847278,OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0
2259,0.2772081062239393,0.08961626406083872,0.8229284651304061,0.10823101237596464,0.7554516831095168,Clc1cc(Cl)c(Cl)cc1Cl,0
1070,0.38328537532761286,0.030467197596480422,0.6603220506568479,0.8443210532299872,0.515381767532698,CCCCCC=O,0
2104,0.5290351148991657,0.08703848060103714,0.8640150445599403,0.8442394043947068,0.7607353280922379,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,0
2403,0.5286340940076149,0.025353217840335174,0.6903736904571114,0.6921395012600632,0.7151786055267784,NC(CO)CO,1
784,0.5300881653004632,0.0405660791996299,0.8708892986794072,0.8444049830429123,0.951336011856655,CC1(C)CC(CC(C)(C1)CNC(=O)OCCOCCN(C)C)NC(=O)OCCOCCN(C)C,0
3084,0.5315835856932276,0.2048091427239444,0.8142774841480539,0.17436316285055373,0.755142202292538,S=c1[nH]c2ccccc2[nH]1,0
702,0.5286443621712191,0.023417566597556505,0.6189721174939861,0.8442394106668243,0.7170600778181059,CC(N)=O,1
1794,0.5320802560593241,0.20787541837633594,0.8492425952197956,0.8451378707917516,0.9558414670310126,COc1c[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c1,0
1173,0.03405940422189091,0.0341721363692567,0.7049794866448021,0.0898194233664876,0.5219844227301134,CCCCCCCCCCCCCCCCCC,1
544,0.38328592358585256,0.044853335962526,0.8068721026781241,0.8443212475363588,0.7364013627592693,CC(C)C1CC=C(CC1)CCC=O,1
2864,0.3811168870587309,0.08702476295289946,0.8299067661050433,0.69196646371989,0.7484997459648963,OC(c1ccccc1)c1ccc(Cl)cc1,0
1385,0.9941533713134487,0.9995185868584524,0.8042219816781268,0.9946384122769134,0.9499663064019733,CCCC[Sn](F)(CCCC)CCCC,0
671,0.38457872310831,0.03340865183236136,0.7528664876490262,0.8444077071980938,0.7377612306334926,CC(CCC(O)=O)C(O)=O,1
4,0.09762492987949689,0.22686745208435916,0.7147274373120511,0.008920905357314296,0.7355141257349201,BrC(Br)C(Br)Br,0
2811,0.38423592001921003,0.08777254848251709,0.8315304356468205,0.8442423287320777,0.7678810565641385,OC(=O)c1c(Cl)cccc1Cl,0
1050,0.03876057412423828,0.03888886652553181,0.6439471700538358,0.24377984725380888,0.5131972991229187,CCCCC=C,1
1503,0.3816577116612154,0.20634321406003087,0.6797461866305622,0.31463066536137574,0.7179508187642851,CCOC(S)=S,1
2422,0.5297860726711563,0.04996280486282301,0.8546677497483297,0.8444037823848938,0.7495875263347828,NCC1CN(c2ccc(cc2)N2CCOCC2=O)C(=O)O1,0
2845,0.5290352833622718,0.05190700102556178,0.8279316024975567,0.844406330462546,0.7575427364279843,OC(=O)c1ccccc1NC(=O)CCc1ccc(O)cc1,1
1237,0.5303112935576486,0.03342093933968637,0.7580800336235671,0.09335618028609591,0.9495130709776349,CCCCCCCCCCCCCC[N+](C)(C)C,1
1392,0.5297177921233871,0.02495844401304792,0.6797461866305622,0.1107962738329977,0.7142917987575843,CCCN(C)C,1
1417,0.5533129812723305,0.2016977454576075,0.7990895676069834,0.8442389545799893,0.7385788454671217,CCN(CC)C(=O)CSc1ccc(Cl)[n][n]1,0
2366,0.5329278659648047,0.052411275798445844,0.8029889869287165,0.6958806518723296,0.7514072641812309,N#Cc1ccccc1C#N,0
301,0.5318514270638,0.043380671172070784,0.8589079004048915,0.8447346221697503,0.7608502698093055,CC(=O)OC1CC(OC1COC(C)=O)[n]1cc(C)c(=O)[nH]c1=O,0
1457,0.5334233803529878,0.08654553998371312,0.8160359429438313,0.24757880688231473,0.7312489189023936,CCNc1[n]c(Cl)[n]c(NCC)[n]1,0
1308,0.3842530907837092,0.03873783567947475,0.7185713502454882,0.8442391661539701,0.7188596158795403,CCCCCCOC(=O)C=C,1
1669,0.5291254994978538,0.05068060376129402,0.8067645011082479,0.6919973986536881,0.7403574698950757,CNC(C)c1cccc(O)c1,0
2331,0.5333226543303149,0.03597684112890731,0.8350776455071538,0.8447362947649746,0.9501968079310175,N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N,1
2470,0.5538272763069667,0.041405658655984445,0.8233055876551113,0.8442402370209199,0.7827892885527342,Nc1c(=O)[n]2CCC[n]2c1N,0
1227,0.38111455361645996,0.03395211070051757,0.7049794866448021,0.6919806592484296,0.5219844227301134,CCCCCCCCCCCCCCCCCO,1
1525,0.528633717012887,0.6260922652994871,0.8190896518324727,0.3894792670119851,0.9501926046238217,CCO[Si](CCCN)(OCC)OCC,0
1068,0.041666645699866,0.041804556815772276,0.8327855037044957,0.24377815152087542,0.7371909147509093,CCCCCC1CCC(CC1)C1CCC(CC1)C=C,0
2857,0.38536810386320575,0.3216222211342416,0.8402693415792035,0.8445092790993396,0.9520028909044934,OC(CO)C1OC(=O)C(OP(O)(O)=O)C1=O,1
2534,0.5286359559556684,0.08701479049379723,0.8025770095358823,0.6919972978415829,0.7510724973590696,Nc1ccc(Cl)cc1O,0
107,0.5290341937668743,0.038761884338294084,0.7038691215554551,0.8442389434232129,0.7188573204211314,C=CC(=O)NCO,0
366,0.38130239228753915,0.053273207520550314,0.8883255384006311,0.6921583421359672,0.9525399179697701,CC(C)(C)CC(C)(C)c1cc(O)c(cc1O)C(C)(C)CC(C)(C)C,0
1322,0.5290220972158242,0.03006601660399494,0.6903736904571112,0.16463416722101207,0.5190842506542316,CCCCCNCCCCC,1
2435,0.5291873821254591,0.0254605805811004,0.6797461866305619,0.3896436070415078,0.5174982171112961,NCCCNCCCN,1
1365,0.384997250344405,0.3213906108827101,0.8068433461598309,0.8439873873079744,0.9524462891835713,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0
2662,0.38498713051593425,0.09015975788798541,0.8885307024024707,0.8444041389112105,0.7850333901687659,O=C1OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,0
453,0.3811207190208039,0.051259349963105105,0.8342349459491156,0.6919974295231283,0.9509306997901856,CC(C)(CC)c1ccc(O)cc1,0
1010,0.5536881468155896,0.034976494881751585,0.8062227305212178,0.24765928028596515,0.7232959628408863,CCCCC(CN(C[n]1c[n]c[n]1)CC(CCCC)CC)CC,0
2073,0.5329567135207975,0.054316231351132616,0.8438221758423613,0.6958850959122769,0.7574001626691511,Cc1cc(ccc1C=C(C#N)C#N)N(CCOc1ccccc1C1CCCCC1)CC,0
1380,0.3808034413690953,0.9998882966550304,0.8627523362794601,0.3139782992857115,0.951665228372249,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,0
751,0.3842534734559937,0.04150527646906438,0.7318131091929672,0.8442391880646805,0.7188367253670253,CC/C=C/CC(=O)OCC/C=C/CC,1
1903,0.5322121275726182,0.3222815127413838,0.8609375359139357,0.844435222330405,0.9540556024457164,C[N+](C)(C)OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O,1
1218,0.5300177238550567,0.03433757784275615,0.7761372511607898,0.8442393173230975,0.7387191385105216,CCCCCCCCCCCCCCCCCCNC(=O)N1CC1,0
1002,0.38536745726724186,0.03892557804396185,0.8435619585163691,0.8447356698773634,0.9502006586317707,CCCCC(CC)C(=O)OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC,0
3187,0.38166487131896565,0.05053455298293058,0.7990895676069831,0.31471662717690074,0.7242615754505202,c1ccccc1Oc1ccccc1,0
2616,0.5304989906907127,0.22477549614376913,0.8936492413838332,0.8444037514445188,0.779515098561329,O=C1C(Sc2c3c(Cl)cccc3ccc12)C1=Nc2ccc(Br)cc2C1=O,0
1808,0.5378225777380581,0.0501109016591203,0.8279569354336112,0.9946942140294965,0.757558429754414,COc1cc(c(N)cc1)[N+]([O-])=O,0
588,0.5286328036516195,0.03052548420678569,0.6603220506568478,0.38947761920424906,0.7142801443688659,CC(C)CN,1
1945,0.9952346111668855,0.05413304421438625,0.8775445702053027,0.9955208869902141,0.9507460855119819,Cc1c(C#N)c(Nc2ccc(C)cc2)[n]c(Nc2ccc(C)cc2)c1/N=N/c1ccccc1C(F)(F)F,0
600,0.38276106498046447,0.32794688399397626,0.7913175377868524,0.6918969646553138,0.9522208065395115,CC(C)COP(O)(=S)OCC(C)C,0
757,0.38111365530286845,0.04061352104789212,0.6603220506568479,0.6919802636354375,0.5311882659177003,CC/C=C\CCO,1
2734,0.386142209257085,0.2091806455783769,0.8427688819076388,0.8454605669332689,0.9561562840568607,O=S1(=O)CS(=O)(=O)OCO1,1
1623,0.9970192360634105,0.2078621969472017,0.9521172445742675,0.9972107092142972,0.9932747526282584,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1734,0.385672289171497,0.20775680347329784,0.8588740422812078,0.8451942887192856,0.9558425672257597,COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1,0
403,0.3856748867969797,0.06027032443420005,0.8816705782352771,0.8447434827614364,0.9537181321142584,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,0
1433,0.5350920458468709,0.060243948613068254,0.9315128243941351,0.8447404198234694,0.7839888008163882,CCN(CCCNc1[n]c(Nc2ccc(c3c2C(=O)c2ccccc2C3=O)-c2ccc(Nc3[n]c(NCCCN(CC)CC)[n]c(NCCCN(CC)CC)[n]3)c3c2C(=O)c2ccccc2C3=O)[n]c(NCCCN(CC)CC)[n]1)CC,0
2019,0.5332144840482482,0.2078750432527055,0.8474109030784593,0.8451377179658568,0.9558410317188366,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]o1,0
1407,0.3841290240344928,0.32294436833028567,0.8406049953660529,0.8439867632587261,0.9524504535589762,CCCSP(=O)(Oc1ccc(Br)cc1Cl)OCC,0
1549,0.05446561956218332,0.05464589359783578,0.8339764626095892,0.12421473078481701,0.7431457752757442,CCc1cc(ccc1)-c1ccc(CC)cc1,0
1016,0.38129300208042016,0.036305448820627584,0.8059427545459552,0.6921397803281781,0.9501891978161489,CCCCC(CO)(CO)CC,0
1926,0.9952330338220889,0.05548111178298826,0.8762273309448473,0.9955200007913272,0.9507116648386664,C[n]1cc(c(=O)c(c1)-c1ccccc1)-c1cc(ccc1)C(F)(F)F,0
2434,0.5295508085074911,0.025004236265048774,0.7447345932884528,0.6921397009616331,0.7161019898649363,NCCCN(CCO)CCO,0
2758,0.3845793490075713,0.22504083740430925,0.7913175377868519,0.8444076873278843,0.750518499726843,OC(=O)C(Br)C(Br)C(O)=O,0
582,0.38582915611652036,0.2078858533432696,0.8337047726143109,0.845267885913566,0.9556048029769642,CC(C)CCCCCCCOC(=O)C(CC(=O)OCCCCCCCC(C)C)S(O)(=O)=O,1
584,0.3846213710241093,0.0518244682536535,0.8402768519832512,0.8444045055481981,0.7617746345238886,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,1
1575,0.5299149178664413,0.20756410309841467,0.7773832130211165,0.11195222688952947,0.7395272170644269,CN(C)C(=S)SC(=S)N(C)C,0
1087,0.5290324910571842,0.031913793477768126,0.7396650219051226,0.8444055228996836,0.719131373138676,CCCCCCCC(=O)NCC(O)=O,1
906,0.38329183715873505,0.031709933989247985,0.6903736904571112,0.8442385411864994,0.7188092920536299,CCC(=O)CC,1
3134,0.5607851517448643,0.08778944998508309,0.8481153277387565,0.9948536658217404,0.7642106139876955,[O-][N+](=O)c1ccc(cc1)Nc1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
2768,0.38426842310304243,0.052835065344728704,0.8793468503770532,0.844242654864511,0.9534772605225323,OC(=O)C(O)(c1ccccc1)c1ccccc1,0
1159,0.3846314141597098,0.05542478557972097,0.8787740712798338,0.8444058385496291,0.7658419526033028,CCCCCCCCCCCCCC(=O)Oc1ccccc1C(c1ccccc1OC(=O)CCCCCCCCCCCCC)c1ccccc1,0
613,0.5334243902087086,0.08654737594516121,0.8229284651304061,0.24758005753464848,0.7316145473758254,CC(C)Nc1[n]c(Cl)[n]c(NC(C)C)[n]1,0
2174,0.05016464115159569,0.050330679514514365,0.7508222412764073,0.12826717934041895,0.7209092310151618,Cc1ccccc1,1
133,0.38181668429304993,0.037904357870425454,0.7147274373120512,0.6921410214418843,0.7151915429122722,C=CCOCC(O)CO,0
2969,0.3855051447738784,0.20790326196807546,0.817735960842041,0.8451419257493284,0.9556159696874756,OS(=O)(=O)c1ccccc1,1
517,0.046345809110469816,0.04649920764170978,0.7259637078370496,0.24403290530706365,0.721097590909105,CC(C)=CCCC(=C)C=C,1
3159,0.5292124269939165,0.059005398564078604,0.8490780570443227,0.16609248862353368,0.7552640185809754,c1c2ccccc2ccc1Nc1ccc(cc1)Nc1cc2ccccc2cc1,0
1970,0.5607779383336782,0.22477337344136838,0.8492519798389363,0.6957024525700509,0.7642216898610708,Cc1cc(Br)c(/N=N/c2ccc(cc2C)N(CC)CC)c(c1)C#N,0
1297,0.03489708194492791,0.9995127407922122,0.8252681738598677,0.09033821281027207,0.9501963092888076,CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC,0
440,0.38112063869152557,0.051258261207797085,0.8282572998970177,0.6919973915665618,0.9507073899850109,CC(C)(C)c1cccc(O)c1,0
1787,0.5311253654510799,0.6260940277635649,0.8075752189693968,0.8450144358382226,0.9501966110679199,CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O)(OC)OC,0
2860,0.3820676781940402,0.025834224858882482,0.7336251309521544,0.6924591520991276,0.7155840347259508,OC(COCC(O)CO)CO,0
1483,0.3842530663724726,0.04292387036071177,0.7685639745498172,0.8442390836138411,0.7203496725917865,CCOC(=O)CC1CCC=C1,1
2983,0.3811216261107062,0.08841027174506355,0.824527572575494,0.6919972156226638,0.763548499036455,Oc1c(Cl)cc(Cl)cc1Cl,1
799,0.38259629790850713,0.028004046559679807,0.7931896108136456,0.6919803838328668,0.9497439253548283,CC1(C)OCC(CO)O1,0
2621,0.38498213667196435,0.04095125737424199,0.734546904552529,0.8444037008273562,0.72181964422503,O=C1C=CC(=O)O1,1
2375,0.5334177433635885,0.024328639572636424,0.5053886176234343,0.6957065412177362,0.4960375935906971,NC#N,0
1767,0.3817948485164373,0.3204938639183154,0.8988388131890116,0.3150059918049356,0.9537091705067972,COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,0
1687,0.381934195352033,0.004532513833310048,0.5053886176234343,0.31545584353440514,0.47833658529937917,COC,0
41,0.5297137376805683,0.05284380435672248,0.8463342731926993,0.3151230906785639,0.7414108417670733,C(c1ccc(cc1)N(CC1CO1)CC1CO1)c1ccc(cc1)N(CC1CO1)CC1CO1,0
2299,0.9971611209483879,0.03485007532809459,0.9575620320756755,0.9973412328720075,0.9932399961470714,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F,0
2951,0.5307417638325136,0.20787062148604535,0.7816384153849109,0.8451420648500472,0.9544648161758071,OS(=O)(=O)CCC[n+]1ccccc1,0
1579,0.5297900138810312,0.20192375698403603,0.7773832130211161,0.8444037600327021,0.7363802105705308,CN(C)C(CSC(N)=O)CSC(N)=O,0
1695,0.5286347618822242,0.05069290010696165,0.8177359608420413,0.8442393138513105,0.7478141329508633,COC(=O)C(N)c1ccc(O)cc1,1
1004,0.397195595639531,0.03442457060846743,0.7916447507394281,0.8442392179925651,0.9495130007356314,CCCCC(CC)C(=O)OOC(C)(C)C,1
2946,0.38169326159134354,0.3193908006336437,0.7840535964297177,0.6923808178196856,0.7392793567882662,OP(O)c1ccccc1,0
2163,0.38551762543544044,0.2077564965944133,0.8593704424133037,0.8451383531602623,0.9558424371925526,Cc1cccc(C)c1OS(=O)(=O)c1ccc(O)cc1,1
2695,0.38347795769595505,0.0870908577657778,0.8229284651304067,0.8444857165607085,0.7647836497097312,O=CC1CCCC(C=O)=C1Cl,0
297,0.38538421151789937,0.03768525953854163,0.8621958727199576,0.8447351446517759,0.9513910896761749,CC(=O)OC(CC(=O)OCC(CCCC)CC)(CC(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC,0
2190,0.38485898447591893,0.3213912063386432,0.8602898582490419,0.8439873947249688,0.9524630194753956,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,1
1691,0.38429237133903404,0.0865470712497306,0.7336251309521544,0.8442389411359725,0.7377951829525745,COC(=O)C(C)Cl,1
220,0.5611320456032804,0.08746633993002156,0.8550088170455286,0.8447357301685456,0.7542623627957031,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1)C(C)=O)C(=O)Nc1ccccc1,0
2970,0.3860288395672491,0.2082051519598374,0.8506328508676,0.8454703885540318,0.9560501960013267,OS(=O)(=O)c1ccccc1/C=C/c1ccc(cc1)-c1ccc(cc1)/C=C/c1ccccc1S(O)(=O)=O,0
50,0.3842344542605356,0.04480140776062491,0.6968077282377033,0.8442422780634578,0.7180242638617167,C/C=C/C=C/C(O)=O,1
558,0.383285278847151,0.03132177987810264,0.6603220506568478,0.8443209786982846,0.714319065306224,CC(C)C=O,1
231,0.38332170503247465,0.05046118061823285,0.8043809153280223,0.8442390387820176,0.747569180907838,CC(=O)C(O)c1ccccc1,1
965,0.38552687488870196,0.2078714940051899,0.7581837577500867,0.8451425438256714,0.9544653373032684,CCC(O)CCCCCCCCCS(O)(=O)=O,1
1064,0.3843590425924752,0.04765065005047231,0.8157777659655361,0.8444032742170435,0.765511515508985,CCCCCC1=C(CCC1=O)CC(=O)OC,1
1238,0.5302098258375016,0.05034631348957247,0.8120409220928073,0.12810888210492496,0.9497463868654084,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
346,0.05393445165213251,0.054112967591880945,0.7412843120626681,0.39808603778293294,0.9495281584330466,CC(C)(C)C#C,1
2068,0.561139732068979,0.20881381355772577,0.8972277347556971,0.8462394411803822,0.9568853777036297,Cc1cc(ccc1/N=N/c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O)NC(=O)Nc1cc(C)c(cc1)/N=N/c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O,0
2905,0.38111371002189376,0.08635131102452676,0.5782266431315041,0.6919801344330991,0.4990038092811717,OCCCl,1
2330,0.5329297982258132,0.20606038446325048,0.9025895815512617,0.8444056613392732,0.7901820516242378,N#CC1SC2=C(SC=1C#N)C(=O)c1ccccc1C2=O,0
394,0.39744859732568516,0.0521570152992501,0.865011258896468,0.3291884995988362,0.951619911599393,CC(C)(C)OOC(C)(C)c1cc(ccc1)C(C)(C)OOC(C)(C)C,0
2016,0.5286356798142666,0.051908079143165475,0.8025770095358827,0.38953831843087416,0.7510724973590714,Cc1cc(N)ccc1C,0
2542,0.5286360464869428,0.05070396285900253,0.799089567606983,0.844242328171287,0.7409308013048543,Nc1ccc(cc1)C(O)=O,1
2289,0.9944492655884569,0.09171757800811886,0.8229284651304061,0.9948338148162219,0.97193561082925,FC(Cl)(Cl)C(F)(Cl)Cl,0
1399,0.3842854106260374,0.027831657611563698,0.744734593288453,0.844239161458102,0.7378021817232278,CCCOC(=O)C(C)O,1
473,0.3812978525606181,0.035265423032094956,0.7857324789593177,0.6921190093755456,0.9498841472388293,CC(C)(O)CCC(C)(C)O,0
1519,0.3821864971126989,0.32807466657532586,0.8607908142900003,0.31496669199631067,0.9536192300310102,CCOP(=S)(Oc1ccc(Cl)cc1Cl)c1ccccc1,0
933,0.38425474027566864,0.028692717562194603,0.7297649316130721,0.8442391694874303,0.7194274630893872,CCC(C)OC(C)=O,1
487,0.3813018795780536,0.05473945298558286,0.8777109739942088,0.6921583374119998,0.9521124403653436,CC(C)(c1cc(CC=C)c(O)cc1)c1cc(CC=C)c(O)cc1,0
3150,0.5534313115797791,0.01786244087209221,0.6464770402217779,0.24962382883899029,0.5441273779819337,c1[nH][n]c[n]1,0
1592,0.5311723263415655,0.026531450905313003,0.826037796866572,0.11192708300373763,0.7213118623834941,CN(C)CCCN1CN(CN(C1)CCCN(C)C)CCCN(C)C,1
2568,0.9952318474722501,0.050655668967188594,0.8368910089651849,0.9955185587602393,0.9507378398978253,Nc1ccccc1C(F)(F)F,0
1264,0.3855079635804519,0.20790650893213852,0.8302123949488127,0.8451426639623638,0.9556187725404098,CCCCCCCCCCCCc1ccc(cc1)S(O)(=O)=O,1
1545,0.05198888642486055,0.052160962799647936,0.7939132672310636,0.24378914107347846,0.7268229057922584,CCc1cc(C=C)ccc1,0
1041,0.5298212117671275,0.054382756369820706,0.9021216510303528,0.8444063649808438,0.9548436197262234,CCCCC(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1,0
2323,0.994451534528153,0.04955142390012002,0.7838869961866185,0.9948549661506645,0.7506133532833198,Fc1ccccc1F,0
2711,0.5358983551308181,0.03329234410543164,0.7632499989519741,0.8446530262131577,0.7161289144295435,O=NC1CCCCC1,1
1143,0.384322128366426,0.03600005495004671,0.7841928790079008,0.8444500537532067,0.9497470023020269,CCCCCCCCCCCC(=O)OCC(C)(C)C=O,1
2586,0.3833140865467679,0.08790533373040338,0.8172590092184969,0.844238820915689,0.7515217093841072,O=C(Cl)Cc1ccc(Cl)cc1Cl,0
2066,0.56079984625292,0.20495840858950254,0.8507073537607978,0.9946947016240757,0.756119607731612,Cc1cc(ccc1/N=N/c1[n]c2ccc(cc2[s]1)[N+]([O-])=O)N(CCC#N)CC,0
2854,0.5290237820137009,0.20787108553147304,0.7913175377868524,0.8451424295091767,0.9544694289621958,OC(CNC1CCCCC1)CS(O)(=O)=O,0
1908,0.5379083149299229,0.003720084882384511,0.6189721174939861,0.9946940025187379,0.7170600778181059,C[N+]([O-])=O,0
2157,0.06303824992446483,0.0632468982388627,0.9122198699240004,0.12679583537362446,0.7850354397198557,Cc1ccc2cc3c(ccc4ccccc43)c3CCc1c32,0
563,0.041905964019748554,0.042044667247813916,0.7607810180248182,0.12131525076691527,0.7187470627910167,CC(C)CC(C)CC(C)/C=C/C,0
1009,0.5302515685102924,0.04711328059034192,0.8062200476425061,0.24402381930879616,0.7399671370046679,CCCCC(CCCC)c1cc[n]cc1,1
318,0.384719513261941,0.023853800078570964,0.7147274373120512,0.8444038240369693,0.718327988278178,CC(=O)OCCOCCOCCOC(C)=O,1
1141,0.529026788456993,0.037061296033504,0.8623640049979892,0.8442394964788258,0.9512103292297739,CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,0
2507,0.5288144751273869,0.2081985151288242,0.9323000229755204,0.8456440717758236,0.9560520472414961,Nc1cc(c(O)c2c1C(=O)c1c(C2=O)c(N)cc(c1O)S(O)(=O)=O)S(O)(=O)=O,0
2630,0.3846246924130079,0.033467051381011026,0.745146938131793,0.8444037007835037,0.7192427113195523,O=C1CCCCCCCCCCCC(=O)OCCO1,1
1021,0.3846200093466994,0.03794196177144077,0.8262604892202512,0.8444042613530949,0.7394467564784829,CCCCC(COC(=O)C1CCC(CC1)C(=O)OCC(CCCC)CC)CC,0
927,0.38425294908388974,0.03874851340552243,0.7367048952857865,0.844239137435711,0.7189503523056301,CCC(C)COC(=O)C=C,1
306,0.38425568004848376,0.039389105391668344,0.8464272471677543,0.8442393573076779,0.9506899634521702,CC(=O)OC1CCCCC1C(C)(C)C,0
535,0.5286339067849521,0.039150224569648395,0.8138079186097652,0.389479276107626,0.749839577829266,CC(C)C(C)C(CCCCCCCCOCC)C(C)CCN,0
945,0.5294157573363378,0.03525249778094752,0.810980652331582,0.8445683342458021,0.7402551256673391,CCC(CCCC)C(=O)NC(CCC(=O)NCCCC)C(=O)NCCCC,0
192,0.3842754400279085,0.042555998687573204,0.7447345932884528,0.8442392015388431,0.7394767448918431,CC(=C)C(=O)OCCO,1
2849,0.9957330063261303,0.026408006237546133,0.8342349459491164,0.9959878192886817,0.9532178478920142,OC(C(F)(F)F)C(F)(F)F,0
771,0.38425829014164714,0.05046961111378734,0.9689160427702729,0.8442431136594524,0.9736511492369284,CC1(C)C2CCC3(C)C(CC=C4C5C(C)C(C)CCC5(CCC34C)C(O)=O)C2(C)CCC1O,0
1621,0.5296161877593404,0.020495899125948458,0.7147274373120511,0.6921393952493671,0.7152017837140494,CN(CCO)CCO,0
2151,0.5378168004638844,0.20790459569893394,0.8536782115812446,0.9946945792427655,0.95564703161134,Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O,0
2708,0.38328598954474913,0.0870395427482199,0.7939132672310636,0.8443211651021683,0.7509889746098786,O=Cc1ccccc1Cl,0
2373,0.5316479246978965,0.05049175664395644,0.7990895676069828,0.5421610623696245,0.7244306688704346,N=C(Nc1ccccc1)Nc1ccccc1,0
2483,0.5288130637194168,0.20819789607803751,0.8852196044951676,0.8454688478608086,0.9560469079965627,Nc1c(cc(cc1Cl)-c1cc(Cl)c(N)c(c1)S(O)(=O)=O)S(O)(=O)=O,0
546,0.5302826156657305,0.045518573287472164,0.845255593465905,0.8442391714804891,0.7507834289718087,CC(C)C1CCC(C)CC1C(=O)NCCc1cccc[n]1,0
1696,0.3848676044265429,0.038728091414465315,0.8548156290228595,0.8447318868561473,0.749666095759838,COC(=O)C1CC(=O)C(CC1=O)C(=O)OC,1
329,0.3841703516957571,0.048655009406883054,0.8427688819076388,0.8444047096562648,0.7689903655099403,CC(=O)c1c(O)oc(C)cc1=O,1
2652,0.5307898072932593,0.050451251244046424,0.8133941106303244,0.8444038237282865,0.7427620938517046,O=C1NC(=O)N=C1Cc1ccccc1,1
87,0.5296082965379076,0.21611006929677423,0.7899555911207394,0.3147358205219656,0.7167204151801853,C1COCCN1SSN1CCOCC1,0
2056,0.5295240999918476,0.05152762379695336,0.8237713114370603,0.8442389135953869,0.7490221764463892,Cc1cc(ccc1)C(=O)N(CC)CC,0
909,0.5607849070605608,0.08705295023528953,0.8505140028854202,0.9946952996744896,0.7534943787347567,CCC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,0
2735,0.5300336607882801,0.2040572901846917,0.8223251037104965,0.8442403114266852,0.7665275421942741,O=c1[nH][s]c2ccccc21,0
40,0.38190735374975304,0.049343827366301996,0.7904285749234868,0.3148224049775611,0.7218304543600917,C(Oc1ccccc1)C1CO1,0
796,0.5297249547881959,0.03321162175780312,0.8153620009198831,0.8444033430241178,0.9509280553370145,CC1(C)NC(=O)NC1=O,1
2661,0.3849828368706043,0.03754865245702599,0.834598963737341,0.8444038031524663,0.7519182252200909,O=C1OC(=O)C2CCCCC12,0
351,0.5290358278388925,0.05024488704962038,0.828460828594828,0.8444061631852597,0.9506916694350918,CC(C)(C)C(NC(=O)OCc1ccccc1)C(O)=O,0
2173,0.057337075671467064,0.05752685384909534,0.8402925854613678,0.12720418538892378,0.7654490148963703,Cc1cccc2ccccc21,0
1866,0.5607738385302441,0.0574471414264468,0.8625016277830624,0.6919978295656303,0.7715045607745087,COc1ccccc1/N=N/c1c(O)ccc2ccccc21,0
1680,0.9963729159134753,0.20785483252008657,0.9367339482923482,0.9966023664208221,0.9911552859063084,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
10,0.0931279003911476,0.22493537113062256,0.6189721174939864,0.03339101647717871,0.5076207192431794,BrCCCBr,0
547,0.3811161653053414,0.03799136067148551,0.8229284651304063,0.6919662078340804,0.7454138417515934,CC(C)C1CCC(C)CC1O,0
916,0.3832923791494278,0.050581179285170585,0.7913175377868524,0.8442387140923087,0.7411974637609242,CCC(=O)c1ccccc1,1
157,0.5302526528509386,0.04648671309506114,0.7632499989519741,0.2441330878129078,0.7217796366011149,C=Cc1cccc[n]1,0
248,0.5290347900191699,0.04976848390979077,0.8157095845043428,0.8444036063808638,0.7514420217283099,CC(=O)CC(=O)Nc1ccccc1OC,0
577,0.038618893563706624,0.03874671702098004,0.7554383247827542,0.09221590488745804,0.7168633868148012,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,0
3177,0.057483539332754185,0.20500786522678138,0.8482220965046994,0.12690171373921907,0.7737913721016401,c1cccc2[s]c3ccccc3c21,0
1836,0.38184723420937683,0.04962164029890381,0.7840535964297174,0.6919973417652283,0.7231588383561469,COc1ccc(O)cc1,1
1796,0.5607902253477941,0.08706438073024664,0.8715999299654038,0.9948549293853013,0.7673898326188567,COc1cc(/N=N/c2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(cc1N(Cc1ccccc1)CCOC(C)=O)NC(C)=O,0
2532,0.5286361892402698,0.08702021870071919,0.8237376475388086,0.8442423561635153,0.7575466554354695,Nc1ccc(Cl)cc1C(O)=O,0
2798,0.5295153514665296,0.025036978884428462,0.7773832130211161,0.8445736739696781,0.721881691793317,OC(=O)CN(CC(O)=O)CC(O)=O,1
725,0.5297236224242203,0.028531251597756768,0.7899555911207397,0.6924449143316024,0.7201059422488579,CC(O)CN(CC(C)O)CCN(CC(C)O)CC(C)O,0
678,0.3811138975361543,0.03761742404308366,0.7773832130211163,0.6919803730849095,0.9495161233610439,CC(CCO)CC(C)(C)C,0
2264,0.2776263983229672,0.09092698736208166,0.8832303837344851,0.12331360153861012,0.7836421525565176,Clc1cc(ccc1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
1131,0.529626759813429,0.03321812279493763,0.7735705785172764,0.8444057846197439,0.7383310673174444,CCCCCCCCCCCC(=O)N(C)CC(O)=O,1
1778,0.3849242573484952,0.3213891539661428,0.7822338223275414,0.8439867843601647,0.9524399350118273,COP(=O)(OC)OC,0
1701,0.3843605161025092,0.038000168165835124,0.801832951383309,0.8444033453803268,0.9506981659659967,COC(=O)CC(=O)C(C)(C)C,0
1387,0.5679881888540685,0.0867901221908039,0.8640819111229732,0.6919813131314182,0.7714863766870677,CCCCc1[n]c(Cl)c(CO)[n]1Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1,0
1911,0.38226747101789593,0.627743497819192,0.875358763290788,0.3158914933516175,0.9532308823228806,C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,0
777,0.5299267841887776,0.03850168991305852,0.8693392795452156,0.8444871922340551,0.9518701694758996,CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O,0
1039,0.3848423143763644,0.32150657490929274,0.8012153862736786,0.8439894268560968,0.9522223572550669,CCCCC(COP(O)(=O)OCC(CCCC)CC)CC,0
2099,0.3832857443488855,0.05137046580493648,0.7840535964297174,0.8443211694407213,0.7231820175331374,Cc1ccc(C=O)cc1,1
2101,0.381120894823336,0.08702574891614279,0.8025770095358823,0.6919972466389775,0.7510724973590706,Cc1ccc(Cl)c(O)c1,0
1051,0.3832852873474448,0.029585393137739724,0.6439471700538358,0.8443210222391544,0.5131972991229187,CCCCC=O,1
2322,0.9942765586870128,0.04929150889741235,0.7508222412764073,0.9946912488246213,0.7209092310151618,Fc1ccccc1,0
2956,0.3860177482488907,0.2082078357401379,0.8508768670427646,0.8454673739300635,0.9560260753983542,OS(=O)(=O)c1cc(ccc1)S(O)(=O)=O,0
984,0.38423440183607305,0.033212830797019255,0.7412843120626682,0.8442421796357396,0.7377433163325908,CCCC(C)C(O)=O,1
2911,0.5295842342919279,0.05142135099634898,0.8319327410502996,0.8442395357953172,0.7421634355104841,OCCN(CCO)c1cc(ccc1)NC(=O)c1ccccc1,0
627,0.38173012514724736,0.026268247895960495,0.6903736904571112,0.691980288543197,0.7142925859495466,CC(C)OCCO,0
111,0.38427514147157105,0.0386822064710966,0.7108120856272898,0.8442392090729605,0.7188581516996024,C=CC(=O)OCCO,1
2546,0.5290239029721886,0.2078757496170563,0.8492425952197954,0.845193670627173,0.9558415755922657,Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1,0
975,0.3817105127963196,0.028640956894013858,0.6949742674640271,0.3145615626886131,0.7165094488188296,CCC1CO1,1
1071,0.09279359779243901,0.2247391592633925,0.6603220506568479,0.08956866608852213,0.5146261173731113,CCCCCCBr,0
1697,0.38433165590286134,0.030497100029196977,0.7746623314541997,0.8442390212682058,0.7385356340042379,COC(=O)C1CCCO1,1
1661,0.5291368159847156,0.04965109054233763,0.8202614615728261,0.8442393952777942,0.7515160403954102,CNC(=O)Oc1ccccc1OC(C)C,0
201,0.38423424116704297,0.04256089670926899,0.7147274373120511,0.8442421780884288,0.7390772886426099,CC(=C)C(O)=O,1
1827,0.5378325535270645,0.051850682038176166,0.872467368562938,0.9946946287412342,0.7621207433483175,COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O,0
1247,0.5295241106778827,0.03333071261609932,0.7775080982216805,0.8442389811077105,0.7385622269205868,CCCCCCCCCCCCN1CCCC1=O,1
925,0.3842342449386469,0.03272363891660163,0.7336251309521544,0.8442421484858527,0.73773781302796,CCC(C)C(O)=O,1
2778,0.384375169006002,0.024281583298973952,0.6603220506568478,0.8444749886838545,0.7179770665414216,OC(=O)C=O,1
89,0.05817288731464165,0.058365431918852406,0.8639468259028238,0.12491024738720505,0.7746544976737005,C1Cc2cccc3cccc1c23,0
1819,0.5611286082812783,0.052139150113710064,0.8345950633743667,0.9946947212934907,0.7519474312128687,COc1cc(ccc1/N=N/c1ccc(O)cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
994,0.3832863442819794,0.03945883539146444,0.8325103830431395,0.8443213456593701,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=O,0
1649,0.5296861695082931,0.021655344744304916,0.7508222412764073,0.1646353866932608,0.7152030705211436,CN1CCNCC1,0
1759,0.38428326893802467,0.03868551569979556,0.7147274373120512,0.8442391226519306,0.7188586563751435,COCCOC(=O)C=C,1
3117,0.5378167085869019,0.20790381122428758,0.8378415894158219,0.9946945532406772,0.9556176030474781,[O-][N+](=O)c1cc(ccc1)S(O)(=O)=O,0
2519,0.5286364783264808,0.05511946387081301,0.896197922626519,0.844403253507743,0.7702255049534953,Nc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
705,0.5288235993328962,0.026191932707897547,0.6603220506568478,0.38964890071577385,0.7142801443688659,CC(N)CN,0
2575,0.5378221418892388,0.049847687354389714,0.8102092561173379,0.9946941513717382,0.75719423222426,Nc1ccccc1[N+]([O-])=O,0
1736,0.3833182374508297,0.03441520428543082,0.7840535964297174,0.8442388369147609,0.9497422970852604,COC(C)(C)CC(C)=O,0
3038,0.5611184803324183,0.05184517126029781,0.8121083971267947,0.6919979820820249,0.7249930036536334,Oc1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1747,0.5290272190060481,0.05405135679847933,0.8462657208588554,0.3150891035914427,0.7590702626056849,COC1=Cc2ccccc2Nc2ccccc12,0
957,0.38190449713483643,0.033476503700126115,0.7730566053617771,0.3147758902835994,0.7167822270649695,CCC(COCC1CO1)CCCC,0
1219,0.5297062664686707,0.037099103868991956,0.7355105132137579,0.8442398963345652,0.7188480212908472,CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC,0
299,0.3849932977413051,0.02619414035498302,0.7710649049401023,0.8445679706774343,0.7201482924996425,CC(=O)OC(COC(C)=O)COC(C)=O,1
2010,0.3842961451589493,0.08703065227554896,0.8245220517242585,0.8442394468332974,0.7516387382991202,Cc1cc(Cl)ccc1OC(C)C(=O)OCCCCCCCC,0
1716,0.5309133214765596,0.08809666572019365,0.8417431879433805,0.844239230556584,0.759593318961495,COC(=O)c1[n]c(Cl)c(Cl)[n]c1N,0
1395,0.9952333118253067,0.05134714756276676,0.885926431809889,0.995697179616039,0.9507117310915122,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,0
1548,0.05501255658543913,0.05519464091068588,0.8468068724969166,0.12356719077766429,0.7444354182923639,CCc1cc(ccc1)-c1cc(CC)cc(CC)c1,0
1223,0.38287054978961343,0.31890050517249685,0.7580827456893356,0.3156081033146956,0.7161273272035344,CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC,1
2973,0.5323179463967214,0.20067297677917523,0.7838869961866185,0.6919972077603446,0.7506133532833198,O[n+]1ccccc1S,0
781,0.529819135272235,0.03898469024207829,0.8836893059301366,0.8444048250925478,0.954173678838325,CC1(C)CC(CC(C)(C)N1C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1,0
3002,0.38175300295303227,0.08797160805841425,0.8383378419139569,0.6919976019892456,0.7531684891609727,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0
2474,0.5286362454311733,0.09072986676128225,0.8627523362794598,0.3895370872971373,0.7820922596292341,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
65,0.5302796323097514,0.04632969261587572,0.8060356631679412,0.24400628121440096,0.739966098258276,C1CCC(N1)c1c[n]ccc1,0
464,0.5286353269680557,0.08704336438332227,0.8179074673478883,0.38941604702475285,0.9495175661697054,CC(C)(N)Cc1ccccc1Cl,0
3121,0.5380996078230473,0.08702717765069212,0.8354260897874763,0.9948527618182483,0.7578144314138737,[O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O,0
2011,0.3842750132771293,0.08702140021809646,0.8151444846271709,0.8442423858772261,0.7514416400813639,Cc1cc(Cl)ccc1OCC(O)=O,0
2231,0.2767063089856112,0.08661208253578351,0.6857759541504093,0.03982639601565116,0.5183852403499001,ClCCCCCCCCCl,0
1943,0.5611515087329613,0.08781468295702016,0.8725127758523055,0.9946951892499085,0.7748045391346838,Cc1c(C#N)c(NCCOC)[n]c(NCCOC)c1/N=N/c1cc(OC)c(cc1OC)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
1937,0.09653117134262601,0.22582749509920758,0.8627523362794598,0.09428748744329155,0.7820922596292341,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,0
1569,0.5299355707892959,0.20172248515199553,0.9186447387276966,0.8445708258437148,0.778065373540295,CN(C)C(=O)C1CC(CN1)SC1C(C)C2C(C(C)O)C(=O)N2C=1C(O)=O,0
195,0.3847202423398852,0.04325694980919981,0.7501582887613614,0.8444039602235869,0.7401303628895312,CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C,1
3039,0.38337736147614265,0.053188075579099325,0.8590084392786537,0.84423956360243,0.7718237467157955,Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O,0
1507,0.38172787263216534,0.019592245980195544,0.6439471700538358,0.6919802481394587,0.5120321964178712,CCOCCO,1
589,0.529514022866961,0.03070654750639823,0.7773832130211165,0.3145507985617535,0.7178761839543497,CC(C)CN1CCOCC1,0
576,0.3817239263902481,0.054293070488589446,0.8954200955674744,0.6919980646817848,0.9499774629041013,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(O1)c(C)c(C)c(O)c2C,0
330,0.5334611611585265,0.05657779713023975,0.9184766209685906,0.8445696078659599,0.7817035103410962,CC(=O)c1cc(Nc2[n]c(NC(C)C)[n]c([n]2)-c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O,0
748,0.3832933570395731,0.04394438242406651,0.7259637078370496,0.844238853294579,0.7218954192724986,CC/C(/C)=C/CCC(C)=O,1
1813,0.38426179815752004,0.050598170071283866,0.8073232647111367,0.8442423550146754,0.7415336559803042,COc1cc(ccc1)C(O)=O,1
2896,1.0,0.037874570393328866,0.9680996542409513,1.0,0.9969575326351867,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
943,0.3842356131052549,0.03939955784601423,0.8541564339796901,0.844242391961405,0.9513727562737668,CCC(CC1(CCCCC1)C(O)=O)CC,0
1114,0.03884847611103881,0.038977059456345164,0.6797461866305619,0.2437803306301883,0.5178830227351495,CCCCCCCC=C,0
1038,0.38485391559453186,0.3213911415224167,0.821307688189215,0.8439874317749247,0.9524476520770879,CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC,0
3075,0.3811204037379001,0.5960519840792338,0.7838869961866185,0.6919972058781885,0.7506133532833198,Oc1ccccc1I,0
2398,0.5286346567074021,0.03026069263688247,0.7564972372582823,0.8444077009410114,0.7379040461900968,NC(CC(O)=O)C(O)=O,1
2363,0.5329298072594257,0.20788270003440507,0.8250049929611951,0.8451430116092109,0.9544662795643057,N#Cc1ccc(cc1C#N)SCCCS(O)(=O)=O,0
1829,0.3842627825159788,0.057515998535559054,0.8565424695044029,0.844242513450215,0.7553776394846167,COc1cc2ccc(cc2cc1)C(C)C(O)=O,0
2665,0.38498330220167354,0.051678289667504096,0.834598963737341,0.8444039153774139,0.7621476180616806,O=C1OC(=O)c2ccccc12,1
227,0.532735485030726,0.03717910703331084,0.7893925308051187,0.8444037610042587,0.7472089932423709,CC(=O)C(C#N)C(=O)OCC,1
314,0.5607837373679865,0.08778553916448989,0.8485485461126281,0.9946948996919909,0.7641952884383313,CC(=O)OCCN(CCC#N)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
973,0.5295199287760965,0.03239066502046206,0.8400742012354193,0.31474052340530323,0.951347445274455,CCC12COCN1COC2,0
2185,0.5291265904471816,0.050716736661450545,0.7939132672310636,0.1669999055040822,0.750973738105259,Cc1ccccc1NC,0
2406,0.5302757951803336,0.054785750391132315,0.8350560973763657,0.844242457341241,0.7659139247439625,NC(Cc1c[nH]c2ccccc21)C(O)=O,1
1065,0.38435897903188865,0.03887186963487649,0.8237038677208728,0.8444031673915935,0.7513702595391875,CCCCCC1C(CCC1=O)C(=O)OC,0
273,0.5607842450050842,0.08741567654321941,0.8529181167267607,0.9946950352341206,0.7565628081974932,CC(=O)Nc1cc(NCC(O)COc2ccccc2)c(Cl)cc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
382,0.5290243392299434,0.03231742832151141,0.757704435413419,0.6919804520077263,0.9495118393982173,CC(C)(C)NCCOCCO,1
885,0.38165518082857686,0.02992047934912323,0.7103878615003509,0.3144962460928292,0.7152062768622771,CC1CCCO1,0
2242,0.2767084779165212,0.08668911771483634,0.8318651256816252,0.12332844963883757,0.7426316984857773,ClCc1ccc(cc1)-c1ccc(CCl)cc1,0
224,0.5611335236512378,0.05586381342390351,0.8596539874577265,0.8447364218875131,0.7558572167667369,CC(=O)C(/N=N/c1ccc(cc1OC)-c1cc(OC)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
1678,0.9970176988322352,0.20785596770497122,0.9504646258913909,0.9972087905783258,0.9932168550472955,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1450,0.5290228705412137,0.03337474229587811,0.7679607448629481,0.1644608271775763,0.716102416309551,CCNC1CCCCC1,0
773,0.5311116474131978,0.03702648538084219,0.8790983498111075,0.8442388728119734,0.9534588682586044,CC1(C)CC(=O)CC(C)(C)N1O,0
709,0.3814726963948698,0.03332970314835382,0.7773832130211161,0.6922920378733728,0.9497385959719097,CC(O)(CCO)CCO,0
102,0.27784453890339433,0.09085809825378477,0.6189721174939861,0.2422765331867978,0.7170600778181058,C=C(Cl)Cl,0
2698,0.38461073100394483,0.01834290296607588,0.6716240987153574,0.8444861292938521,0.5172970540854565,O=COCCOC=O,1
1342,0.5290219766079098,0.02760459671494292,0.6603220506568479,0.16465617875549896,0.5146261173731113,CCCCNCC,1
1652,0.530288647309697,0.2063785227963303,0.8025770095358823,0.10743622428768071,0.7383251996576474,CN1CSC(=S)N(C)C1,0
2026,0.3811203869563222,0.050606450491543054,0.7773832130211159,0.6919972723674443,0.7259847540257781,Cc1cc(O)ccc1,1
2904,0.3817902351896292,0.024858150719017535,0.6797461866305619,0.6921395100909051,0.5174982171112961,OCCCOCCCO,0
1659,0.5291365263143248,0.051698642592533206,0.8142223601261472,0.8442393135863202,0.7312477213720432,CNC(=O)Oc1cc(C)cc(C)c1,0
1593,0.5297673004796284,0.03880537656544514,0.724920697062379,0.8442389376606221,0.7188891351539277,CN(C)CCCNC(=O)C=C,0
1210,0.38111530317076614,0.03562619304364323,0.7102333812026923,0.6919809947655501,0.5244962773504657,CCCCCCCCCCCCCCCCCCCCCCCCCCO,1
1164,0.3842935642055343,0.03391522808922165,0.7215570097067858,0.8442393284559009,0.7188264676361564,CCCCCCCCCCCCCCCC(=O)OC,1
1162,0.5295248571248101,0.034139912623157465,0.7799625991669513,0.8442394459856197,0.7385495981275138,CCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
3176,0.5304503402785756,0.21690037571539417,0.8218387279059401,0.24268353274347707,0.7559911595377482,c1cccc2[s]c([n]c21)SSc1[n]c2ccccc2[s]1,0
3087,0.5292210190741153,0.20672780279178177,0.714727437312051,0.16537987210957225,0.7183245568292197,SC(=S)NCCNC(S)=S,0
961,0.5286351028109975,0.032260651791276185,0.7822338223275414,0.6921396522293594,0.9499623058832727,CCC(N)(CO)CO,0
1818,0.5611303664801381,0.20821735741521608,0.8914257549940959,0.8454745988442596,0.9560713972211495,COc1cc(ccc1/N=N/c1cc(c2ccccc2c1O)S(O)(=O)=O)C(c1ccccc1)c1cc(OC)c(cc1)/N=N/c1cc(c2ccccc2c1O)S(O)(=O)=O,0
3116,0.537816407591996,0.050687190756676936,0.8177359608420413,0.9946943894013083,0.743993899632863,[O-][N+](=O)c1cc(ccc1)C(O)=O,0
1299,0.5286360180085108,0.050750843666649226,0.7890724026474171,0.3895387679233092,0.7231728631056252,CCCCCCCCc1ccc(N)cc1,1
1408,0.5315460453313023,0.2048089760253446,0.8082195521274328,0.8442404237108543,0.7333219731723898,CCCc1cc(=O)[nH]c(=S)[nH]1,0
432,0.3811143765640308,0.05204595076406865,0.8321707900222192,0.6919805811178898,0.9507078685539854,CC(C)(C)c1ccc(CC(C)CO)cc1,1
839,0.5290266610928529,0.052905532968706315,0.8744728572935451,0.3146357976980555,0.9497718584146181,CC1=CC(C)(C)Nc2ccc(cc12)OCC,0
876,0.043761327447866316,0.04390617168479788,0.799089567606983,0.2422915106484332,0.7381455716770107,CC1CCC(CC1)C(C)=C,1
1163,0.5290356025680869,0.08782077827272461,0.8587812744389653,0.8442395559149807,0.7742433556568843,CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O,0
1611,0.5299167812129326,0.05301160251019266,0.8427688819076392,0.8442390887470377,0.7503097793874539,CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C,0
2710,0.5358991875254522,0.09088958241038553,0.8862644120564073,0.8446532856621736,0.7787861342756316,O=NC1CCCC2C3CCC(C3=C(Cl)Cl)C=21,0
595,0.3816578080249804,0.03237001123808564,0.7632499989519744,0.31447507644287387,0.9495117133008447,CC(C)COC(C)(C)C,0
292,0.3846169540608262,0.0284568188792077,0.7458270956938106,0.8444035070694125,0.7195931410053799,CC(=O)OC(C)CCOC(C)=O,1
3071,0.38129756640647505,0.05046228058877,0.7939132672310636,0.6921488710821391,0.750973738105259,Oc1ccccc1CO,0
3043,0.38430072612180677,0.05534893189603329,0.9123460946825191,0.8442398484303586,0.9537499622175355,Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1,0
1352,0.38461645640449493,0.2031250995936159,0.7412843120626684,0.8444036930327123,0.7192398701331237,CCCCOC(=O)CSCSCC(=O)OCCCC,0
2783,0.5295168028082897,0.03142971932943278,0.817735960842041,0.8447402684454335,0.7466333714944813,OC(=O)CCC(C(O)=O)N(CC(O)=O)CC(O)=O,1
1475,0.3842891729460529,0.08737143387847895,0.8867448442940215,0.8442395645960066,0.9534818267767854,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
2367,0.5327349575174276,0.08704466917812015,0.7939132672310636,0.6957017329782637,0.7510131746184592,N#Cc1ccccc1Cl,0
1896,0.5303111060436252,0.022996351542879878,0.7679607448629481,0.844242196380147,0.9495159233835351,C[N+](C)(C)CC(O)=O,1
1078,0.38111629905748146,0.03174147936771149,0.7009941500159825,0.6919662412516588,0.7142934622209938,CCCCCCC(C)O,1
1916,0.3821562042200872,0.627790056315803,0.875358763290788,0.3156144932335916,0.9532821295200583,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0
2594,0.5292226937313496,0.21651873813695827,0.8393558986114792,0.8444043629103855,0.7526745410611335,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,0
2781,0.5292237502052188,0.031288996604749986,0.7869759532558636,0.8447405613659311,0.7390222738417432,OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O,1
899,0.03830310733421238,0.03842988558061111,0.5053886176234343,0.2438119968403575,0.4853637691151766,CC=C,0
470,0.3833210557796325,0.050705691143141884,0.8288613704622382,0.8442389180535042,0.9507135485072317,CC(C)(O)C(=O)c1ccccc1,1
3055,0.535900492947444,0.05720089490847874,0.8579897639935719,0.8446534328035682,0.7714341859933453,Oc1ccc2ccccc2c1N=O,0
1710,0.5631412903913771,0.05345712883430659,0.8816611689368702,0.8442397607176149,0.9507447989550334,COC(=O)CCc1cc(c(O)c(c1)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
913,0.5297194008344541,0.052319600377009334,0.8838807732539987,0.8442395671960525,0.952529348095714,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1,0
681,0.38111417347800414,0.05039416719111206,0.7773832130211161,0.6919805063158118,0.7218136865841832,CC(CCO)CCc1ccccc1,1
3076,0.38135070370979696,0.04966319494241617,0.7838869961866185,0.6921713196082349,0.7506133532833198,Oc1ccccc1O,1
3100,0.5378166890131446,0.09073199161456474,0.8743195212088075,0.9946942275981234,0.7835158647012039,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
262,0.3833312089744769,0.05177055237697026,0.8229284651304064,0.8442389794640381,0.7634236210324709,CC(=O)COc1c(C)cccc1C,1
2275,0.38166554599731883,0.08735539357715433,0.8146125833987398,0.31471671189205463,0.7274639668579398,Clc1ccc(cc1)Oc1cc(Cl)ccc1,0
2354,0.5329307456089634,0.20842078088760663,0.8658776195396457,0.8454656007024117,0.9559631541109798,N#Cc1c(cccc1C#N)S(=O)(=O)CCCS(O)(=O)=O,0
230,0.38432243514636877,0.0865353236120796,0.7508222412764075,0.8444031435418662,0.7377562612942934,CC(=O)C(Cl)CCOC(C)=O,1
17,0.38166636223893313,0.22680921123186054,0.8879290484673307,0.314710941864081,0.7840783621119597,Brc1c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
2208,0.27851132359257535,0.09309665851510773,0.7913175377868519,0.0789067557678639,0.7718327998651193,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0
2939,0.548950343031505,0.03328858158643444,0.7913175377868524,0.8446534022378211,0.7367454729002644,ON(N=O)C1CCCCC1,0
1263,0.3811213008155492,0.050704323975611365,0.7890919899136445,0.6919976833532905,0.7231770338010632,CCCCCCCCCCCCc1ccc(O)cc1,0
516,0.38425491649978216,0.04517921901664429,0.7412843120626681,0.8442393710085303,0.7221256999252329,CC(C)=CCC/C(/C)=C/COC(C)=O,1
2876,0.3842249786172993,0.009802800805829626,0.5053886176234343,0.8443249112214808,0.4853637691151766,OC=O,1
3097,0.537818276227978,0.09323586217658403,0.7773832130211163,0.9946940338462196,0.9506939744230114,[O-][N+](=O)C(Cl)(Cl)Cl,0
932,0.38111597160858635,0.028551465672016885,0.6603220506568478,0.691966094073954,0.7142801443688657,CCC(C)O,1
1216,0.5305240222835486,0.034266690774596986,0.7074525425520781,0.8444722982521864,0.5312274054587333,CCCCCCCCCCCCCCCCCCN=C=O,0
1789,0.9942771549356779,0.05144846967546812,0.8749761726187515,0.9946917892385527,0.7687584476300844,COc1[n]c([n]c([n]1)OC)C1C(=O)Nc2c(F)cccc21,0
2715,0.38485851287968886,0.3213903699748371,0.8363648998402217,0.8439871312803828,0.952458542461142,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0
304,0.5290941277672885,0.05068737460201561,0.815400180702732,0.8442395579941764,0.7510099434564822,CC(=O)OC1CCC(CC1)NCc1ccccc1N,0
700,0.9947544307488814,0.0864948294634379,0.7147274373120511,0.9950959493212981,0.9492832493463869,CC(F)(F)Cl,0
1008,0.3832856203648829,0.033879938183872416,0.7297649316130724,0.8443211009729261,0.7161169457016047,CCCCC(CC)C=O,1
457,0.3842965827292453,0.036327392581280316,0.8177359608420409,0.8442394363610239,0.9510152747315357,CC(C)(CO)C(=O)OCC(C)(C)CO,0
2179,0.2765390306378701,0.08704116767731312,0.7838869961866185,0.12561609526244286,0.7506133532833198,Cc1ccccc1Cl,0
2328,0.9952327122536464,0.03993428411083111,0.8876950099628874,0.9955198842845938,0.9728275944690643,N#CC1=NC(N=C1C#N)(C(O)=O)C(F)(F)F,0
1577,0.5297209102155964,0.9995789871801917,0.9031917514627149,0.12985504407609824,0.953715156048757,CN(C)C(=S)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
2333,0.5327349464093105,0.03262432375436597,0.6797461866305622,0.8442422958346538,0.7179525790231186,N#CCC(O)=O,1
2271,0.2767272524808275,0.08754532774198415,0.7755101766658687,0.12145554101546283,0.7226892769871818,Clc1ccc(Cl)cc1,0
1436,0.5295142156590398,0.02184622472140807,0.7336251309521544,0.692139469127691,0.7160895807075218,CCN(CCO)CCO,0
2481,0.5286367020684537,0.5963997573114976,0.8839987113294344,0.844408194541634,0.7847896332108293,Nc1c(I)c(c(I)c(c1I)C(O)=O)C(O)=O,0
367,0.5631417179969871,0.05545659396383534,0.9029441874412063,0.6919982274541873,0.9525604021849953,CC(C)(C)CC(C)(C)c1cc(c(O)c(c1)-[n]1[n]c2ccccc2[n]1)C(C)(C)c1ccccc1,0
1043,0.38132631101507686,0.03043697147296831,0.7108120856272898,0.6921408389104793,0.7151910065612216,CCCCC(O)CO,1
2253,0.27726163424173933,0.09022937902828004,0.8800910169721599,0.12575077467221665,0.78316845306638,Clc1c2ccccc2c(Cl)c(Cl)c1Cl,0
2812,0.9944445065156637,0.22477084805738812,0.8427688819076388,0.9948490383486899,0.7682267496695409,OC(=O)c1c(F)cc(Br)cc1F,0
2957,0.534360455057934,0.20943438268972314,0.8761987533540235,0.8467984377140643,0.9576932152767756,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1,0
1381,0.3812367055788197,0.9994802022788603,0.8812189614114712,0.3143453584234903,0.9502019159670397,CCCC[Sn](CCCC)(CCCC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
2883,0.9957730694239388,0.03144965283586182,0.8949715421741454,0.9960491759612744,0.9817680944939461,OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0
218,0.5611329371202483,0.08748111760288713,0.8555080736754093,0.8447362482488059,0.7560075776099745,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(C)cc1C)C(C)=O)C(=O)Nc1ccc(C)cc1C,0
187,0.5286333667873433,0.042556895418920326,0.7447345932884528,0.844239088416324,0.7394767448918431,CC(=C)C(=O)OCCN,1
1539,0.018704007178335758,0.2019264791818008,0.5782266431315041,0.08955593980540869,0.4990038092811717,CCSC,0
2115,0.3846289883940184,0.05354659363411901,0.8630448686848258,0.8444086097269097,0.7716475147717701,Cc1ccc(c(Oc2ccccc2CC(O)=O)c1C)C(O)=O,0
2720,0.38573270372772406,0.3216223437193569,0.8721216918661923,0.8441511173706076,0.9528304554696434,O=P(Oc1ccccc1)(Oc1ccccc1)OC1COC2C1OCC2OP(=O)(Oc1ccccc1)Oc1ccccc1,0
438,0.3840472190819506,0.20393658504043383,0.8424275225476665,0.8440049129259912,0.9507102131030357,CC(C)(C)c1ccc(cc1)OC1CCCCC1OS(=O)OCC#C,0
1128,0.381114836544723,0.035491640713745665,0.7478447818155102,0.6919807650403353,0.716096300685566,CCCCCCCCCCC(CO)CCCCCCCC,1
2429,0.5288059238952729,0.031794873036078086,0.6903736904571112,0.3896437899178766,0.5190842506542316,NCCCCCCCCCN,1
1802,0.5290356789902293,0.08704783723892184,0.8671232923932222,0.8442395361560373,0.761079737230682,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(cc1Cl)OC,0
445,0.38184839421552574,0.03807688753291144,0.8497044251402608,0.31468108833271813,0.9520450364697417,CC(C)(C1CCCO1)C1CCCO1,0
1435,0.5295140777966574,0.022065383533026894,0.7249206970623792,0.6919802985918531,0.7160780534422664,CCN(CCO)CC,0
1535,0.5607821538754929,0.058237277638162555,0.8841087289945266,0.9946950171947015,0.77649885654141,CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccccc2[N+]([O-])=O)c1O,0
1855,0.5286361706418718,0.05001168775426784,0.8154480320266533,0.38953866988296315,0.7514398633363715,COc1ccc(cc1N)OC,0
1773,0.5310967462722749,0.08850002435645143,0.8204046336434809,0.8442390792079988,0.7511517064187454,CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
2514,0.5288106756745927,0.20829053875706394,0.8670961981668968,0.845137553837709,0.9569724290674818,Nc1cc(ccc1)S(=O)(=O)c1cc(N)ccc1,0
499,0.05292409811125598,0.05309926991369884,0.8914135871341097,0.12898112047282836,0.9732205760072247,CC(C)(c1ccccc1)C(C)(C)c1ccccc1,0
256,0.38349081200603985,0.03294288212465024,0.7147274373120511,0.8444030350254332,0.7204456821891979,CC(=O)CC(C)=O,1
303,0.3842556580006349,0.039289235821429735,0.8315304356468198,0.8442393573090075,0.9506757146891175,CC(=O)OC1CCC(CC1)C(C)(C)C,1
1603,0.5484429369340846,0.0067815050219857675,0.6603220506568478,0.8446530790927378,0.714319065306224,CN(C)N=O,0
2618,0.5294282222796363,0.20132156713075938,0.8482184723520141,0.8444034866740788,0.9495187919284075,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,0
260,0.3833092775442153,0.05063151339267885,0.79086554738425,0.8442390629765859,0.7232655667381946,CC(=O)CCc1ccc(O)cc1,1
2318,0.9947533370283836,0.0034553896033511777,0.5053886176234343,0.9951160398561665,0.47833658529937917,FCF,0
560,0.03736017831283722,0.03748383558821916,0.7679607448629481,0.0934860626550402,0.94951571643743,CC(C)CC(C)(C)C,0
874,0.5456178602020443,0.053664819613125025,0.9525397193429607,0.8447398378469786,0.9822563683311909,CC1CCC(C(C1)C1(Nc2c(C(O)=O)c(C#N)c(OC(=O)N(CC(=O)OCC)CC(=O)OCC)[n]2N1)c1ccc(cc1)C(C)(C)C)(C(C)(C)C)C(C)(C)C,0
993,0.04158835022299989,0.04172600219117667,0.8325103830431395,0.24377782404583773,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=C,0
540,0.3812943214245661,0.03746646881437116,0.8177359608420406,0.6921327261038438,0.9509092000249583,CC(C)C(O)C(C)(C)CO,0
1282,0.5286330148137193,0.031414457552915,0.6797461866305619,0.38947796100776966,0.5174982171112961,CCCCCCCCN,1
1919,0.5324051556702734,0.04168820571755871,0.8684001319107812,0.844600104444521,0.7833564506914518,C[n]1c(=O)c(NC=O)c(N)[n](C)c1=O,0
2761,0.998999259306292,0.03700464273422277,0.9649356653902467,0.9990663930832444,0.9958510856596428,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
724,0.5295145808574908,0.02794662160281519,0.7773832130211161,0.6922847715677604,0.7198876263441057,CC(O)CN(CC(C)O)CC(C)O,0
1935,0.5302832232142025,0.038335174514449455,0.7907413582031907,0.8442394592482265,0.7572418812785292,Cc1[n]coc1C(N)=O,0
605,0.38423537375439265,0.05149754305752091,0.8098668656789669,0.8442424011117771,0.7409538482972596,CC(C)Cc1ccc(cc1)C(O)=O,0
2978,0.5302573665249399,0.22477387552083272,0.896552011181187,0.8444042163395531,0.7774659443515357,Oc1c(Br)c2ccccc2[n]c1C1C(=O)c2ccccc2C1=O,0
987,0.5358983857023976,0.02997486464537119,0.7038691215554549,0.8446530011319473,0.7152286607670236,CCCC(C)N=O,0
1698,0.3842915413489836,0.038668791252001955,0.6903736904571112,0.8442390128893085,0.7188462495534423,COC(=O)C=C,1
1291,0.38165391969561346,0.03264819629204846,0.7038691215554547,0.3145514240645788,0.521665951856624,CCCCCCCCOCCCCCCCC,1
1862,0.528635837174531,0.04973311676351311,0.7862437289998444,0.38953866118076885,0.7264108024410071,COc1cccc(N)c1,0
1941,0.5607922142892345,0.053027238129843945,0.8705696657043608,0.9946951717636046,0.7745977194870376,Cc1c(C#N)c(NCCCOCCOc2ccccc2)[n]c(NCCO)c1/N=N/c1ccc(cc1C#N)[N+]([O-])=O,0
422,0.38112162090036783,0.05562757599527329,0.8871755730049431,0.6919976883764253,0.9511528570180684,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1ccccc1,0
1178,0.3843659848379608,0.03527137771359723,0.8175639355822415,0.8442401028336421,0.7500543504319181,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
854,0.3849831310403271,0.04366631035062807,0.8514095990119381,0.8444038852926452,0.7562448583853613,CC1C=CCC2C1C(=O)OC2=O,0
774,0.5327352307562356,0.0419405370963043,0.8619494170631514,0.844238892985083,0.9513369080294531,CC1(C)CC(=O)CC(C)(C1)C#N,0
1860,0.5303036726759851,0.05529316628377612,0.8916039417386423,0.6919668369456071,0.7690834797500886,COc1ccc2[n]ccc(C(O)C3CC4CCN3CC4C=C)c2c1,1
2314,0.9947544167644775,0.08677153161039758,0.7898253848380924,0.9951027980750713,0.7232047319159195,FC(F)CNCc1ccc(Cl)[n]c1,0
81,0.5290506527545507,0.02081520601240977,0.5360455779840384,0.1649084654513777,0.5200174767855145,C1CN1,0
151,0.5302511327763209,0.04817212773018614,0.7632499989519741,0.24418343553896613,0.7217796366011149,C=Cc1cc[n]cc1,0
2306,0.9963644213047633,0.02422890817675205,0.9454955271610975,0.9965918382691143,0.9751460239746508,FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F,0
54,0.04782032101966616,0.04797859999134663,0.8138195970297138,0.1181762723951009,0.7409603755703906,C/C=C1\CC2CC\1C=C2,0
756,0.38425420830723134,0.04063579860939087,0.703869121555455,0.8442392370859262,0.7179531006895385,CC/C=C/CCOC(C)=O,1
2380,0.5309293039100451,0.20463256126994916,0.7147274373120511,0.8440064259646036,0.7390772886426099,NC(=N)S(O)=O,1
1421,0.5348364501634046,0.20942501742613362,0.8770715073139657,0.846796164111564,0.9576846623219352,CCN(CC)c1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3cc(ccc3S(O)(=O)=O)S(O)(=O)=O)[n]c([n]2)N(CC)CC)S(O)(=O)=O)[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]1,0
1281,0.2765222755505192,0.08636112791942951,0.6797461866305619,0.0895703327357705,0.5174982171112961,CCCCCCCCCl,1
2082,0.5446784735867491,0.05357892725651997,0.8577365190211927,0.844733247172188,0.7605258289813442,Cc1cc2=NC(=O)N=c2cc1NNC1C(=O)NC(=O)NC1=O,0
1153,0.03323089782396238,0.0333408877241434,0.6991089279854041,0.08981330964017556,0.5205821703645551,CCCCCCCCCCCCCC,1
2395,0.5302724293591532,0.04619131116398639,0.7840535964297177,0.8442394434376377,0.740838699690153,NC(=O)c1ccc[n]c1,1
3030,0.5295938358024199,0.05570327010575937,0.9208462596386012,0.8444053026691305,0.782310618835864,Oc1ccc(O)c2c1C(=O)c1c(c(ccc1NCCNCCO)NCCNCCO)C2=O,0
598,0.381657638571995,0.2063439292761008,0.714727437312051,0.31462932121733844,0.7180361961384486,CC(C)COC(S)=S,1
2773,0.5295292624473329,0.041365382844655685,0.8822402440207003,0.8444057788470831,0.7603395843647693,OC(=O)C1/C(=C\CO)/OC2CC(=O)N21,0
2316,0.9955692534295779,0.03496782185014663,0.8941265638345789,0.9958590515733545,0.9818176633165174,FC1CC(F)(F)C(F)(F)C1(F)F,0
1930,0.5317789772368644,0.04178166479235368,0.8102092561173374,0.3896838303643937,0.7514238036608144,Cc1[n]c(N)c(CN)c[n]1,0
471,0.38111974838982565,0.09343564642282481,0.8229284651304061,0.6919597261499113,0.97193561082925,CC(C)(O)C(Cl)(Cl)Cl,0
1967,0.2765394337032281,0.2049601396476996,0.8396751920422896,0.12237973359617207,0.7718657451369566,Cc1c[s]c2c(Cl)cccc21,0
2842,0.38458020149355976,0.05161544442918359,0.8300115097161912,0.8444079362389698,0.7615788712177642,OC(=O)c1ccccc1C(O)=O,1
1882,0.5381170671980504,0.20850441038454182,0.8859264318098894,0.994853853933821,0.9556214557914937,CS(=O)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O,0
813,0.38348723631971104,0.04816922111552763,0.9256341363851555,0.8444033122154084,0.9527439251128332,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O,1
2603,0.3973030863954712,0.0884244762436564,0.8381310411793974,0.844404026082245,0.758648600319494,O=C(OOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl,0
1224,0.3834371021582279,0.3191031275865425,0.8603728689147558,0.3161498902370715,0.9502004853496582,CCCCCCCCCCCCCCCCCCOP1OCC2(COP(OC2)OCCCCCCCCCCCCCCCCCC)CO1,1
2359,0.532982469855678,0.054844253877978366,0.8771798042610204,0.8444046586838827,0.7755337985985261,N#Cc1cc(ccc1)C1NC(=O)C2C=1C(=O)N=C2c1cc(ccc1)C#N,0
2217,0.38171529258050496,0.091965428448044,0.9508383084144778,0.31450203326168913,0.9830113728242085,ClC1(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C(Cl)=C2Cl,0
2184,0.5317698480280533,0.05195026831325428,0.8211267713757561,0.3895493460710838,0.7520953732009454,Cc1ccccc1N/C(/N)=N/c1ccccc1C,0
2209,0.27846551757570515,0.09356137363478095,0.7147274373120511,0.07236809536216168,0.7590268504862039,ClC(Cl)=C(Cl)Cl,0
1459,0.5334203981870576,0.20194769124513806,0.8245102828525939,0.24757227428322146,0.7316857569632601,CCNc1[n]c(NC(C)C)[n]c([n]1)SC,0
1135,0.5302422973675038,0.03339263934695058,0.7934905146897346,0.8444061465473744,0.94974617714236,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,1
1217,0.5290339136726714,0.035327177196664894,0.8185559525608127,0.8442401667433057,0.75271751205145,CCCCCCCCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO,0
2005,0.3834894955270469,0.2021968437020613,0.8766710803501261,0.8444036135011486,0.776814384817296,Cc1cc(Cl)cc2S/C(=C3\Sc4cc(Cl)cc(C)c4C\3=O)/C(=O)c12,0
1241,0.38462408612523813,0.05192967717109326,0.8402742656378813,0.8444049963076012,0.7617713104463267,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,0
2856,0.38476775868863333,0.03452611447075615,0.870855750152887,0.8444057974361285,0.7557653767484545,OC(CO)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O,1
1540,0.529523512106925,0.2016914166414548,0.7773832130211165,0.844238710096576,0.7385405253200454,CCSC(=O)N(CCC)CCC,0
2775,0.3852789871627724,0.0404111357876622,0.8587536957979198,0.8447401136625154,0.7618779547481632,OC(=O)C1CC(C(C1C(O)=O)C(O)=O)C(O)=O,0
1925,0.9947553062253762,0.09090773579697697,0.8915625926806943,0.9951037768992343,0.7774269123913953,C[n]1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c([n]1)C(F)F,0
3077,0.5296892721120408,0.20474442567057305,0.7990895676069828,0.16676323715243993,0.7213881854834668,S=C(NC1CCCCC1)NC1CCCCC1,0
1334,0.5295139667592625,0.029494696160368095,0.7508222412764074,0.09455275137522115,0.7161037268672149,CCCCN(CCCC)CCCC,0
2037,0.3811211702997177,0.05369179995476475,0.8783419065757776,0.6919974716799382,0.9511498258518524,Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1104,0.38564482459044136,0.20787371958705914,0.7656179873383572,0.8451987274555428,0.9544671428395394,CCCCCCCC/C=C/CCCCCCCC(=O)OCCS(O)(=O)=O,1
525,0.09295392815217896,0.22475119377257258,0.6189721174939861,0.09138631791312743,0.7133708240361367,CC(C)Br,1
2803,0.3842337577341266,0.20063825689990444,0.6603220506568478,0.8442420935730286,0.7179396955436564,OC(=O)CS,1
2097,0.057948132542294584,0.0581399332377755,0.8550842703350799,0.12613059589100914,0.7717659045021644,Cc1ccc(C)c2ccccc12,0
2128,0.38485820796121617,0.32139093330319773,0.8486564372505583,0.8439873311796637,0.9524610836781602,Cc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
866,0.5292130440902683,0.04008726208462193,0.8476328331512085,0.8447352202857918,0.7412934015122944,CC1CC(CC2CC(C)C(CC2)NC(CC(=O)OCC)C(=O)OCC)CCC1NC(CC(=O)OCC)C(=O)OCC,0
1441,0.5607810108991926,0.08705257247855241,0.8342215642747943,0.9946947006142906,0.7520878958824305,CCN(CCOc1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
169,0.5297673978489024,0.04265184219260293,0.7496570458999755,0.8442389301084188,0.7394863457804716,CC(=C)C(=O)NCCCN(C)C,1
359,0.38328544155368727,0.035948552516333776,0.7412843120626681,0.8443210075094445,0.9495170672233672,CC(C)(C)C=O,1
108,0.3842546439587178,0.04550997288154096,0.8605992853849314,0.8442392933668086,0.7558895608945216,C=CC(=O)OC1C=CC2C1C1CC2CC1,0
3191,0.383356322821522,0.041475002537325945,0.6464770402217779,0.3175495202700567,0.5441273779819337,c1ccco1,0
1892,0.5295166456439979,0.2019639197546253,0.8653379224281361,0.8442389957905256,0.9520846123853334,CSc1ccc(cc1)C(=O)C(C)(C)N1CCOCC1,0
2273,0.27672161890119806,0.08724216009795782,0.8299067661050433,0.12819663896785063,0.7484997459648963,Clc1ccc(cc1)C(Cl)c1ccccc1,0
579,0.5290323586638861,0.034921307285337544,0.7595685888601197,0.8442390962523956,0.7190056247605854,CC(C)CCCCCC(=O)NCC(CCCC)CC,1
3155,0.5290270249837254,0.05725988899866791,0.8431577369773735,0.16568103792806246,0.754313907954524,c1c(ccc2ccccc21)Nc1ccccc1,0
1737,0.38184544745561677,0.03263308881957899,0.7707046681041194,0.6919803269366246,0.9497374759021139,COC(C)(C)CCO,0
2158,0.053922579319765296,0.05410105596365272,0.8482724601314924,0.12821399154029287,0.7668016763377785,Cc1cccc(C(C)c2ccccc2)c1C,0
1595,0.5299860901737543,0.025697098374795335,0.714727437312051,0.16463666712747718,0.714641919684632,CN(C)CCCNCCCN(C)C,0
428,0.3834376842297069,0.31910169925616855,0.8800016707460988,0.3161842343314465,0.9520971506906427,CC(C)(C)c1cc(ccc1OP1OCC2(COP(Oc3ccc(cc3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C,0
2826,0.3842353069985678,0.08701538546158205,0.7990895676069827,0.8442423011949651,0.7409308013048537,OC(=O)c1ccc(Cl)cc1,0
2295,0.9947546066567576,0.08994520339514972,0.7147274373120511,0.9950959106741468,0.9492832493463869,FC(F)(Cl)Cl,0
79,0.5312573021573068,0.03200223558868959,0.8107832276726251,0.2428104476090361,0.7404761783754958,C1CCN2CCCCCC2=N1,0
1138,0.38429289261224175,0.03302147255987081,0.7209682985697514,0.8442392042886244,0.7188245399017781,CCCCCCCCCCCC(=O)OC,1
370,0.3850024299442998,0.040571161980637205,0.8032562191434883,0.844569727494008,0.9501689341823435,CC(C)(C)CC(C)CC(=O)OC(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C,0
1895,0.5303126151649913,0.04115436642244674,0.9212606076488792,0.09326632496065121,0.97226412516642,C[N+](C)(C)C12CC3CC(C1)CC(C2)C3,0
2106,0.5288103651799481,0.051098922873856645,0.8025770095358823,0.3897101726683111,0.7510724973590696,Cc1ccc(N)cc1N,0
2270,0.2772588894760144,0.09009626908052382,0.8283739295197313,0.11631380171214914,0.769581985909391,Clc1ccc(Cl)c(Cl)c1Cl,0
707,0.5291255769110581,0.050430956668848115,0.809007483016852,0.6919663117984027,0.746928796767433,CC(NC)C(O)c1ccccc1,1
749,0.5327346532107877,0.04220889382873666,0.6439471700538358,0.6957018521974156,0.5321245356134451,CC/C=C/C#N,1
1690,0.3846570353412715,0.040698206978651896,0.7367048952857865,0.8444032894553337,0.7197164583637558,COC(=O)/C=C/C(=O)OC,1
2393,0.5286447898755546,0.0877733096501021,0.8315304356468205,0.8442394894902912,0.7678810565641385,NC(=O)c1c(Cl)cccc1Cl,0
2495,0.5302801840432094,0.04474137806803391,0.7508222412764073,0.3895384149752078,0.7209092310151618,Nc1c[n]ccc1,0
1776,0.3849080649008516,0.3213906770976516,0.8557055422430175,0.8439871357270474,0.9524491659868825,COP(=O)(O/C(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl)OC,0
47,0.3842838715266561,0.044821955472318264,0.8244872334025009,0.8442393459883462,0.9497461277986385,C/C(=C\C(C)C)/C(C)OC(C)(C)COC(=O)C1CC1,0
2902,0.529526090800386,0.02474094086949219,0.7754777576678527,0.8442392538964787,0.7385563594867252,OCCCN1CCOC1=O,0
1641,0.5303062522180411,0.04635641940963464,0.8212566129861529,0.24400625689927927,0.7472893059921495,CN1CCCC1c1c[n]ccc1,1
1644,0.530320904068283,0.021114736101736864,0.7790597950743547,0.8442387487431722,0.7469779235348839,CN1CCN(C)C1=O,0
58,0.04054877333115181,0.04068298443657736,0.8753587632907883,0.03777272290714387,0.7235244954959283,C1C2CC3CC1CC(C2)C3,0
72,0.5302859232903319,0.20588922125979825,0.8178564197700546,0.24244076738291429,0.7550541468210272,C1CCCCC1NSc1[n]c2ccccc2[s]1,0
1239,0.531793454131054,0.033385722680244256,0.7580800336235671,0.9946735419068784,0.9495130709776349,CCCCCCCCCCCCCC[N+](C)(C)[O-],1
2740,0.5333828092084798,0.03166824602950796,0.887549180042319,0.8445719348848728,0.7842087017335925,O=c1[n](CC2CO2)c(=O)[n](CC2CO2)c(=O)[n]1CC1CO1,0
761,0.38165426787620627,0.05496090671828896,0.906565886125334,0.3145522425637023,0.9549924057459409,CC1(C)C(C)C(C)(C)c2cc3COCC(C)c3cc12,0
959,0.27771915975315187,0.08907309405436287,0.8055595864891834,0.0895423984980698,0.7453983325382522,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,0
1073,0.3849992736356027,0.033945262501211715,0.7842505896647199,0.8445691000000859,0.7208720031688911,CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC,1
2686,0.5305258053678266,0.08849663211912873,0.8106271764023886,0.8444719983336306,0.751092423767468,O=C=Nc1cc(Cl)c(Cl)cc1,0
1931,0.5328291518055663,0.04371543183887244,0.8102092561173377,0.6957018644182016,0.7514625810622028,Cc1[n]cc(C#N)c(N)[n]1,0