,BCUTi-1h,BCUTp-1h,SpDiam_A,BCUTs-1h,BCUTd-1h,smiles,Class
2894,0.38519273197644743,0.02505316157466314,0.7495007734254199,0.844239503588526,0.7204975833228596,OCC1COC(=O)O1,1
861,0.5607835405444384,0.0523559637295008,0.8646660371686108,0.9946949334103685,0.7584755488894903,CC1CC(=O)N=NC1c1cc(c(cc1)NC(=O)c1ccc(cc1)OC)[N+]([O-])=O,1
3017,0.529034905212638,0.05767176621291997,0.8618996545746078,0.8442393440712836,0.7605246501707911,Oc1cc2ccccc2cc1C(=O)Nc1ccccc1,0
2052,0.3822950738396602,0.05591021266640378,0.8697206206787317,0.3151984259931997,0.7655132410047591,Cc1cc(cc(C)c1OCC1CO1)-c1cc(C)c(OCC2CO2)c(C)c1,0
2192,0.5285198971508769,0.2080468108645796,0.8368910089651849,0.845138052655334,0.9556453654337792,Cc1ccccc1S(N)(=O)=O,0
2655,0.5290417602154167,0.051747084466797044,0.834598963737341,0.8444034455087388,0.7621476180616806,O=C1NC(=O)c2ccccc12,1
2830,0.3842358575778828,0.201741571110444,0.8177359608420409,0.8442425077793765,0.7409696604411874,OC(=O)c1ccc(cc1)Sc1ccccc1,1
3046,0.38483037819766874,0.20829042724782493,0.8647738666333162,0.845137998170399,0.9569715067550424,Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,0
2948,0.9973442045235759,0.20788582705234981,0.9541951625209281,0.9975165280862781,0.9939181604740099,OS(=O)(=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)F,0
847,0.5607846203307285,0.2082008373415315,0.8734555465555719,0.845551562726631,0.9560322101688645,CC1=NN(c2cc(ccc2)S(O)(=O)=O)C(=O)C1/N=N/c1cc(Cl)c(Cl)cc1S(O)(=O)=O,0
3070,0.3833020605338957,0.05059292215366257,0.7939132672310636,0.8443213062045063,0.7509889746098801,Oc1ccccc1C=O,0
1243,0.2765227645534294,0.08636422080738598,0.6968077282377033,0.08957333593255754,0.520150369398375,CCCCCCCCCCCCCl,1
2560,0.5310883160459139,0.044748338444655256,0.7773832130211159,0.3897206976597126,0.7259847540257783,Nc1cccc(N)[n]1,0
3047,0.3855258396365939,0.20790343442513565,0.826037796866572,0.8451422569059033,0.9556164404839569,Oc1ccc(cc1)S(O)(=O)=O,1
2622,0.3834866280298641,0.052819846024797,0.8550842703350799,0.844402928883206,0.7618245221254657,O=C1C=CC(=O)c2ccccc12,0
2015,0.5286356226539581,0.050703489102855936,0.7773832130211159,0.38953824207989574,0.7259847540257781,Cc1cc(N)ccc1,0
446,0.3811204864459201,0.22636309461463583,0.8342349459491156,0.6919595930109893,0.9720409277956076,CC(C)(CBr)C(O)(Br)Br,0
1412,0.2765223882318635,0.08637677937264437,0.5053886176234343,0.08954647297665483,0.47833658529937917,CCCl,0
636,0.3811140823886685,0.05149652996640536,0.8043809153280218,0.6919804578620357,0.7393926149025657,CC(C)c1ccc(CO)cc1,1
1923,0.5329639041705678,0.057252672168013274,0.8832410799095676,0.6957031294528722,0.7779533818524739,C[n]1c([n]c2ccccc12)-c1cc(C)c2[n]c(CCC)[n](Cc3ccc(cc3)-c3ccccc3C#N)c2c1,0
1400,0.52960741383216,0.024874847149618295,0.794876259107552,0.8442391870908739,0.7385421450208355,CCCOC(=O)N1CCNCC1,1
3151,0.5315703496276614,0.031371019078302254,0.6464770402217779,0.24413760849026087,0.5441273779819337,c1[nH]cc[n]1,1
2022,0.3811205270596818,0.05169511120042408,0.8025770095358823,0.6919972536875032,0.7510724973590708,Cc1cc(O)c(C)cc1,0
1420,0.5483629607590021,0.020718930236982513,0.7147274373120512,0.8446531397119581,0.7161045666073639,CCN(CC)N=O,0
947,0.3814712799775841,0.03487472988261442,0.799089567606983,0.6922988558207875,0.950187854634315,CCC(CO)(CO)CO,0
2921,0.38207368935137387,0.019859894318055793,0.6857759541504093,0.6921396521350378,0.5183852403499001,OCCOCCOCCO,1
3143,0.538099160333708,0.05730492625869105,0.8724287980661514,0.9948529348360284,0.7744597092355379,[O-][N+](=O)c1cccc2c(cccc21)[N+]([O-])=O,0
1674,0.5291817595694668,0.02442264596053534,0.6439471700538358,0.3894777990668302,0.5120321964178712,CNCCCN,1
1580,0.5298398596667404,0.05232233518863888,0.8787874033390054,0.8442392735305937,0.952527979471809,CN(C)C(Cc1ccccc1)(CC)C(=O)c1ccc(cc1)N1CCOCC1,0
2990,0.5611979203029547,0.2100860259399362,0.9104319662888439,0.8474773680480037,0.9586080723013226,Oc1c2c(cc(cc2cc(c1/N=N/c1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)Nc1[n]c(Nc2cc(CNc3[n]c(Cl)[n]c(Nc4cc(cc5cc(c(/N=N/c6ccc7c(cccc7c6S(O)(=O)=O)S(O)(=O)=O)c(O)c54)S(O)(=O)=O)S(O)(=O)=O)[n]3)ccc2)[n]c(Cl)[n]1,0
204,0.3811135757880941,0.04241650222234061,0.6797461866305621,0.6919802377668397,0.7179508187642842,CC(=C)CCO,1
922,0.38111862446467537,0.03523314745194894,0.7773832130211161,0.6919597637795711,0.9497381864734085,CCC(C)(O)CCCC(C)C,1
241,0.531643836809577,0.05150750105203267,0.8376600112374739,0.8445685467883475,0.755567167707925,CC(=O)CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1,0
80,0.38165728001031995,0.03822429692775842,0.7147274373120511,0.3148163970777206,0.5331238824080743,C1CCOC=C1,0
1841,0.381995713541035,0.08685436886688663,0.8937729801932515,0.3152869684698316,0.9534913952580124,COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccc(cc1)OC,0
2587,0.38331381938286446,0.08722853000909386,0.7990895676069827,0.8442387924590238,0.7409308013048554,O=C(Cl)c1ccc(Cl)cc1,0
789,0.5292180168246232,0.03906500452644418,0.909335049441271,0.8442393215928219,0.9539500332848997,CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O,0
2418,0.528634063076308,0.051749056347320355,0.8402925854613678,0.38943421522178245,0.7570494501066299,NC1CCCc2ccccc21,0
1838,0.3843271517266462,0.05472527595062521,0.8593541522623487,0.8442428486761935,0.7622645568718511,COc1ccc(cc1)-c1cc(ccc1C(O)=O)OCCCCC1CO1,0
2492,0.5461060589269753,0.05812811819336372,0.9065935418972096,0.8447345139839415,0.7794359908584069,Nc1c2c(ccc1/C=N/N=C/c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
950,0.38582721416284027,0.20788476806205952,0.835659917713315,0.8452674743658408,0.9556039738176692,CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S(O)(=O)=O)CCCC,1
357,0.3973937574353168,0.04077296010907905,0.8343693696789173,0.8444048871397993,0.9510291567773242,CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C,0
1432,0.5608007584689081,0.20791472006639122,0.8938696899520318,0.8452017847593292,0.9556609229582138,CCN(CCCNc1[n]c(Nc2cc3cc(c(/N=N/c4cc5[nH]c(=O)[nH]c5cc4)c(O)c3cc2)S(O)(=O)=O)[n]c(NCCCN(CC)CC)[n]1)CC,0
1753,0.3822295077295279,0.02738445578820481,0.7600258115027633,0.6919806088060944,0.7178872270884625,COCC(C)OCC(C)OC(C)CO,1
1096,0.5290328536048041,0.04123487974010942,0.7403048252297033,0.8442393937310388,0.7189125238818092,CCCCCCCC/C=C/CCCCCCCC(=O)NCC(C)O,1
1724,0.3846596330737575,0.05773875839412507,0.8587382589924365,0.8444037677870528,0.7554206847813184,COC(=O)c1cc2ccc(cc2cc1)C(=O)OC,0
1826,0.5306089930094768,0.051876597562440396,0.8653040823107924,0.8444395481509264,0.7604164250338079,COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N,0
2916,0.5290244966482747,0.04943456616755709,0.769883421482443,0.691980403877351,0.7217558451622484,OCCNc1ccccc1,0
3104,0.5378160429241801,0.08849450234986778,0.81924042778223,0.9946941582111086,0.7516018825217345,[O-][N+](=O)c1cc(Cl)c(Cl)cc1,0
408,0.3814909224876195,0.06025462719803343,0.9023646819432172,0.6923226860820494,0.9526431279503121,CC(C)(C)c1cc(Cc2c(C)c(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c(C)c(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2C)cc(c1O)C(C)(C)C,0
1743,0.38203903428250996,0.026536783914058282,0.7367048952857865,0.6919804257982409,0.7157745959632572,COC(C)COC(C)CO,1
1917,0.38198219292920443,0.6275748731881072,0.8918689636375908,0.31544129824895584,0.9534517729504107,C[Si]1(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1)c1ccccc1,0
680,0.38129096207387914,0.032566999778501804,0.7147274373120511,0.6921393808645342,0.7152017837140494,CC(CCO)CCO,1
698,0.2767733409681319,0.08737020389076222,0.6603220506568478,0.08876709564673949,0.7142801443688659,CC(Cl)CCl,0
1188,0.034623789766720314,0.03473838995599687,0.7074525425520781,0.08982411071521004,0.5228720944780222,CCCCCCCCCCCCCCCCCCCCC,1
198,0.5303112990020793,0.042571311318934824,0.7707046681041194,0.8442391636092339,0.9495123960831161,CC(=C)C(=O)OCC[N+](C)(C)C,1
643,0.532611650220328,0.05400978552033203,0.8590459724725775,0.2576901829839078,0.7696522157446918,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(cccc1C(C)C)C(C)C,0
2634,0.5303878126186552,0.05286849842889069,0.833532114586965,0.8447343142491792,0.7486008546789032,O=C1CCCCCN1C(=O)Nc1ccc(Cc2ccc(cc2)NC(=O)N2CCCCCC2=O)cc1,0
2491,0.553331798044344,0.0581969572652738,0.912480800804023,0.8447347053944729,0.7804344588389911,Nc1c2c(ccc1-c1[n][n]c(o1)-c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
858,0.5456365972653394,0.20790496141050568,0.850494396683253,0.8451980428024766,0.9556185637933537,CC1CC(=O)N(N=1)c1ccc(cc1)S(O)(=O)=O,0
386,0.5327660182338563,0.04337498996866718,0.937729523084083,0.8444048901265291,0.9524056712636678,CC(C)(C)OC(=O)NC(C(=O)N1C2CC2CC1C#N)C12CC3(O)CC(C1)CC(C2)C3,0
1123,0.5295244712619867,0.03269054277252659,0.7799478234186018,0.8442392589800873,0.7385451560376969,CCCCCCCCCC(=O)N(CCO)CCO,1
2903,0.38129188239006195,0.023998196759905277,0.6189721174939864,0.6921393449877877,0.5076207192431794,OCCCO,1
2593,0.5297978684909346,0.20787794077107807,0.8540615093051344,0.8451940126381297,0.9558437939937682,O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1,0
2304,0.9957327172364172,0.02551975334474943,0.799089567606983,0.9959873358517701,0.9509593347399404,FC(F)(F)CC(F)(F)F,0
2964,0.38602534597996696,0.20820024893928774,0.870604174682832,0.8454694039862347,0.9560134433172759,OS(=O)(=O)c1cc2ccc(Cc3cc4ccc(cc4cc3)S(O)(=O)=O)cc2cc1,0
3184,0.05350615928716662,0.05368325763552673,0.8142223601261473,0.129427770506672,0.7424497479261688,c1ccccc1-c1ccccc1,1
405,0.38425513418087,0.05231185479630407,0.8503105644105078,0.8442426053361787,0.9507397823339039,CC(C)(C)c1cc(CCC(O)=O)ccc1O,0
1513,0.3821779815861954,0.02048275823235135,0.6939587569480274,0.6919805325974808,0.5196594845492032,CCOCCOCCOCCO,1
479,0.39709289717352814,0.05194829291604025,0.8507225857240605,0.3288498155297973,0.9513486587181322,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,0
2150,0.537816073084497,0.05096292082213766,0.8192404277822304,0.9946942184065899,0.7516018825217341,Cc1ccc(cc1O)[N+]([O-])=O,0
2688,0.9952320818779059,0.05065847441846072,0.8327180346975065,0.9955191354803932,0.9507078364665178,O=C=Nc1cc(ccc1)C(F)(F)F,0
2043,0.5607776935806474,0.053666935568204954,0.864095830123989,0.9946946468270741,0.760033780997213,Cc1cc(c(cc1)/N=N/C1c2ccccc2C=CC1=O)[N+]([O-])=O,0
2577,0.383292805825139,0.05074329499757407,0.824527572575494,0.8442388193269663,0.748733264661326,O=C(C1CCCCC1)c1ccccc1,0
903,0.09280780756916895,0.22474004824998273,0.5053886176234343,0.08950803401031845,0.47833658529937917,CCBr,0
1155,0.5290342740446423,0.03434543878688184,0.7874617314172122,0.8445725778511015,0.7383238832118881,CCCCCCCCCCCCCC(=O)NC(CCC(O)=O)C(O)=O,1
1824,0.38428506834709975,0.05086492101865531,0.825268173859868,0.8442425247397323,0.7519405459046522,COc1cc(ccc1O)C(O)=O,1
1516,0.5328159110574053,0.3278394141779784,0.8220439330751936,0.6957022992767358,0.9524458961433744,CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC,0
1913,0.5321684665305577,0.6261796387476297,0.8162179722764126,0.31788714064015444,0.9499689364194012,C[Si](O/N=C(/C)\CC)(O/N=C(\C)/CC)O/N=C(\C)/CC,0
125,0.2765218218924663,0.08638214077410411,0.5782266431315041,0.24377942758440338,0.502586144955092,C=CCCl,1
852,0.560777229912961,0.05037312054991522,0.8331210193747361,0.9946945371734799,0.7575315286818161,CC1C=CC(=O)C(C=1)/N=N/c1ccccc1[N+]([O-])=O,0
1471,0.3842550515585441,0.09341889652164703,0.7920448398680463,0.8442389910167889,0.9506973882624927,CCOC(=O)C(Cl)(Cl)Cl,1
387,0.3860513184600749,0.03261110825426489,0.799089567606983,0.8444046653590045,0.9498369612725285,CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,1
1522,0.38148712116002503,0.3194174016530769,0.8335978407892137,0.3142903646888172,0.7487814248110354,CCOP(c1ccccc1)c1ccccc1,0
720,0.38129367559588534,0.028148082780151462,0.6797461866305621,0.6921324982181628,0.7142917987575843,CC(O)CCO,1
1200,0.03621074875234864,0.036330601567091,0.7110604019682634,0.08983872457973488,0.5252729068695184,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1725,0.3843127267552773,0.05061165362783343,0.8043809153280219,0.8442392678655388,0.7412876431050545,COC(=O)c1ccc(O)cc1,1
2050,0.38331367447135767,0.08665642946338836,0.8177359608420413,0.8442388283523516,0.7424324081122504,Cc1cc(cc(C)c1)C(=O)Cl,1
265,0.52968883833053,0.5964022788647254,0.9020135269357668,0.8445715842718551,0.7862015420974167,CC(=O)N(CC(O)CO)c1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
3133,0.5378164066602826,0.050673675485222114,0.8142223601261476,0.9946943894030569,0.742173839281851,[O-][N+](=O)c1ccc(cc1)C(O)=O,1
1234,0.5297184859197501,0.03337819496047817,0.7112858293465134,0.1107999517537713,0.7142968827570257,CCCCCCCCCCCCCCN(C)C,1
143,0.38425459956032393,0.08636510428700062,0.7038691215554549,0.8442389659114162,0.7188210840709878,C=COC(=O)CCl,1
2684,0.5307212333955942,0.051222105750859004,0.8008683062438164,0.844638703166563,0.7268239035212429,O=C=NCc1cc(CN=C=O)ccc1,0
946,0.3842762143414342,0.03578355665741684,0.8229284651304064,0.8442425136228049,0.9513640854972917,CCC(CO)(CO)C(O)=O,0
2660,0.38498286217582267,0.04265753041781278,0.834598963737341,0.8444038188981113,0.7519205348213577,O=C1OC(=O)C2CC=CCC12,0
1527,0.38428349441567056,0.05090649155429028,0.8282572998970177,0.8442425561470854,0.7574904004234161,CCOc1cc(O)c(cc1)C(O)=O,1
74,0.5290218048930537,0.0292157666529112,0.7147274373120511,0.1646325571522342,0.5207265915265855,C1CCCCN1,1
1554,0.05399370469358855,0.05417241675310691,0.8245275725754944,0.12842907554316588,0.742539417597673,CCc1ccc(cc1)-c1ccccc1,0
1419,0.5295139404648466,0.022267990678639382,0.7147274373120512,0.09746647702973213,0.7160665425375292,CCN(CC)CC,1
2424,0.528808088721862,0.0340098550483674,0.8602668987092383,0.38964748209210776,0.9501946534169325,NCCCC1OCC2(CO1)COC(CCCN)OC2,0
506,0.5295368057616328,0.04833191752359223,0.8683345884944255,0.84456849108692,0.9525246774225573,CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C,0
2506,0.528635771544272,0.04976139962335463,0.7773832130211159,0.6919973148891413,0.7259847540257781,Nc1cc(O)ccc1,1
2277,0.5302585476428869,0.08724944324994222,0.7773832130211159,0.2424486357932432,0.7259847540257783,Clc1cccc(Cl)[n]1,0
1955,0.3855442357808556,0.22540028237438203,0.9368233562944929,0.8451393630028323,0.956954932584573,Cc1c(cc(Br)c(O)c1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C,0
1572,0.5301417378156592,0.08849960257361955,0.8191094169794632,0.844239027884438,0.7511480280301416,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
1446,0.5308541239012179,0.0213385413360071,0.8177359608420413,0.10038311166147648,0.7210901107757637,CCN1CN(CN(C1)CC)CC,1
3154,0.5302564174932574,0.0554076862198562,0.8296862194504214,0.17007418884422795,0.7558940828434176,c1c([nH]c2ccccc21)-c1ccccc1,0
1048,0.3818589849509837,0.03619210276837409,0.8182057711806839,0.6919663128741966,0.7369205443011632,CCCCC1CC(OC)C(O)CC1,1
2248,0.27840108527481044,0.09231847488507877,0.9049509015820907,0.0880985821557976,0.7885825939652483,Clc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
541,0.5312402348391045,0.05497345966028189,0.8854904863384159,0.8444062166547055,0.9523152520311379,CC(C)C1(C)N=C(NC1=O)c1[n]c2ccccc2cc1C(O)=O,0
2489,0.5611380606763761,0.20939926361236777,0.9136145251633782,0.846782489135234,0.9574186271148333,Nc1c2c(cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O)cc(c(/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)c2O)S(O)(=O)=O,0
1260,0.5318433673344871,0.0338672364801193,0.7504315277370046,0.2440435989074424,0.7217838791413189,CCCCCCCCCCCC[n]1c[n]cc1,0
834,0.3844272621658882,0.04748249671899041,0.9313286062681855,0.8445684335167529,0.9735329126327992,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(OC(C)=O)C(C)=O,0
2557,0.5286371940247379,0.20819761998626024,0.8973924526287363,0.8454681325475033,0.9560690477038741,Nc1ccc2c(cccc2S(O)(=O)=O)c1S(O)(=O)=O,0
2447,0.5286330302095479,0.05029404326476172,0.7679607448629481,0.38947808997102684,0.7217549317837708,NCCc1ccccc1,0
200,0.3841461361727858,0.9994799970433528,0.8349683019303228,0.8442393747931767,0.9501987521351664,CC(=C)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
1971,0.381908070093381,0.2251197423370962,0.836884987423451,0.3148217272034979,0.7637450629359069,Cc1cc(Br)c(Br)c(c1)OCC1CO1,0
2733,0.3854915739197069,0.2077198683007453,0.7765192733640787,0.8451372174865748,0.9546841810561737,O=S1(=O)CCCO1,1
34,0.051572032847369886,0.05174272949165509,0.7899555911207397,0.1289466216169778,0.7224254997646444,C(Cc1ccccc1)c1ccccc1,1
650,0.3832921016651212,0.03476233370477794,0.7412843120626682,0.8442386352650089,0.7200941420458963,CC(CC(=O)CC)CC,1
1111,0.38423620478928244,0.041177704870047016,0.712286280751587,0.8442425741833985,0.7179576072594213,CCCCCCCC/C=C\CCCCCCCC(O)=O,1
1122,0.03216554553525519,0.03227200925951107,0.6857759541504093,0.08980738048467182,0.5183852403499001,CCCCCCCCCC,1
559,0.3832921892455823,0.03555678907142551,0.7508222412764074,0.8442386675932654,0.7208178128424712,CC(C)CC(=O)CC(C)C,1
2751,0.3872308296385909,0.05879630182582163,0.8745456238763893,0.8447361701930589,0.7777104040700376,O=c1oc(=O)c2cc3c(cc12)c(=O)oc3=O,1
2408,0.5316591723789763,0.016491574300894207,0.6189721174939861,0.5421726146570309,0.7170600778181059,NC(N)=N,0
491,0.0541714327164029,0.05435073303229515,0.8958224342614682,0.12251812865939346,0.9732239228693513,CC(C)(c1ccc(cc1)C(C)C)C(C)(C)c1ccc(cc1)C(C)C,0
1344,0.5289293031993889,0.2078740205056277,0.8315304356468198,0.8451374056122531,0.9558349561172974,CCCCNS(=O)(=O)c1ccccc1,0
764,0.046949977192515924,0.04710537544062798,0.8658743975839517,0.24226858101604978,0.952084068698835,CC1(C)C2CC(CC2)C1=C,0
2404,0.5286342142425542,0.20063845658810497,0.7336251309521543,0.8442421701550993,0.73773781302796,NC(CS)C(O)=O,1
296,0.3848318648727531,0.03811554907354214,0.763249998951974,0.8444034726675551,0.7209180833460556,CC(=O)OC(C=C)OC(C)=O,1
210,0.05172157605727401,0.051892767669909357,0.7840535964297177,0.24229959800933878,0.740838699690153,CC(=C)c1ccccc1,0
1975,0.56078367453037,0.20809320253628927,0.8588594312525958,0.8451394020456504,0.9544750114744341,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CCC)CCC)c(c1)C#N,0
2694,0.38328671372809486,0.09340741931333768,0.7412843120626684,0.8443209938454319,0.9495170672233636,O=CC(Cl)(Cl)Cl,0
2788,0.38458083603610627,0.03338601768342636,0.714727437312051,0.8444081482275314,0.7183288873390069,OC(=O)CCCCCCCCCCCC(O)=O,1
2797,0.3842345027659735,0.08636358954785917,0.6603220506568478,0.8442420941719964,0.7179396955436564,OC(=O)CCl,1
2868,0.38111397259769264,0.05129775071481041,0.769883421482443,0.691980455486256,0.7218236128396927,OC/C=C/c1ccccc1,1
923,0.38329290850762243,0.030581748541793796,0.6603220506568478,0.8442386907094854,0.7179396955436558,CCC(C)=O,1
3163,0.553737770331284,0.05673789123519879,0.878558039091636,0.26304283798120465,0.7643182993128977,c1cc(ccc1-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1)-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1,0
229,0.384324076097196,0.08654167134391316,0.777383213021116,0.8444033607764949,0.7468225394707215,CC(=O)C(Cl)C(=O)OCC,1
1080,0.384255818538346,0.03446959768361346,0.7341756222091252,0.8442427372029384,0.7180078136374803,CCCCCCC(O)CCCCCCCCCCC(O)=O,1
3028,0.3811211154787455,0.08772525399500086,0.8025770095358823,0.6919972413316919,0.7510724973590696,Oc1ccc(Cl)cc1Cl,0
2040,0.5378161384855735,0.05093917829598038,0.8237376475388082,0.9946942183970005,0.7575466554354704,Cc1cc(c(O)cc1)[N+]([O-])=O,0
902,0.38328618444907736,0.021746326962605422,0.5053886176234343,0.844321132297321,0.4853637691151766,CC=O,1
1302,0.5290277661332721,0.05243971631033434,0.8373016959881362,0.16557945121703102,0.7530234816484013,CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC,0
2472,0.5290937794588659,0.22498571811807316,0.8368643019344036,0.6919665408702373,0.7637548131524268,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0
1394,0.5483631063310956,0.025855282291325277,0.7336251309521544,0.844653202888523,0.7161276234807809,CCCN(CCC)N=O,0
97,0.3842350870194249,0.051912084022858684,0.8043809153280221,0.844242352959762,0.7491730755718542,C=C(C(O)=O)c1ccccc1,1
2336,0.5607859461520461,0.052057303131890165,0.8262688185629194,0.9946950233037541,0.7415279480543111,N#CCCN(CCOC(=O)Nc1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
350,0.38435223255637796,0.048899451168858854,0.9500299251543932,0.8444043196511684,0.9529020901852853,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(C3C(O)C=C2C1)C1CC1C4=O,0
1090,0.3842541012970013,0.03290178104659508,0.7342526567005245,0.8442392958919733,0.7188370169265078,CCCCCCCC(=O)OCCCCCCCC,1
1235,0.38111430515748124,0.03330728474220729,0.7009941500159824,0.6919805477220281,0.5209716512859377,CCCCCCCCCCCCCCO,1
2257,0.530253218004463,0.0870270549430261,0.7961350289230122,0.24324469756689213,0.7265115914343145,Clc1cc(CCCc2cccc[n]2)ccc1,0
2672,0.3834880752665195,0.08703573798023112,0.8961979226265192,0.844403199903162,0.7702255049534974,O=C1c2cc(Cl)ccc2C(=O)c2ccccc12,0
2459,0.5679955479851846,0.014856893640069369,0.7103878615003509,0.38954586000706515,0.7209332760645926,Nc1[nH][n][n][n]1,0
1745,0.3834963926393731,0.007886210048536735,0.7147274373120512,0.3166645916390157,0.7160665425375292,COC(OC)OC,1
1165,0.3842555763535045,0.034098416948628085,0.7431658821906766,0.8442393913214974,0.7199425811700185,CCCCCCCCCCCCCCCC(=O)OC(C)C,1
695,0.2791019230569578,0.09344765212603157,0.7147274373120511,0.08850947691172492,0.9492832493463869,CC(Cl)(Cl)Cl,0
788,0.5295179883187671,0.036545711747393794,0.8857205127861011,0.6921328731469188,0.9534648988453143,CC1(C)CC(O)CC(C)(C)N1CCO,0
2,0.09317564338699658,0.22476422554885717,0.7679607448629481,0.12861398144059097,0.7218221504108788,Br/C=C\c1ccccc1,0
2250,0.2774603234186346,0.09070892571816414,0.845119086798481,0.10452762607298452,0.7739604517995624,Clc1c(Cl)c(Cl)cc(Cl)c1Cl,0
1348,0.3846163726421663,0.0315763605956752,0.7434669930041184,0.8444036493160796,0.7192405992736327,CCCCOC(=O)CCCCC(=O)OCCCC,1
1460,0.5611232876786478,0.05776009961322337,0.8658950298475004,0.2690255626761593,0.7715945196682695,CCNc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1339,0.5295236004093469,0.030075646062046935,0.7754777576678527,0.8442387332643229,0.7385563594867252,CCCCN1CCCC1=O,1
2518,0.5316369473778453,0.051473489770267944,0.827666381975847,0.8442406154163273,0.7555218665913158,Nc1cc2[nH]c(=O)[nH]c2cc1,0
1949,0.5290275078935411,0.08705675853921685,0.8448901333178057,0.8442425796876929,0.7636327961241535,Cc1c(Cl)cccc1Nc1ccccc1C(O)=O,0
2161,0.3811205796373889,0.05176792921806833,0.8090074830168518,0.6919971970291445,0.7630870132144988,Cc1cccc(C)c1O,0
1764,0.3817996161713446,0.08626174285379057,0.5782266431315041,0.31500436846706514,0.4990038092811717,COCCl,1
2938,0.3833848761642171,0.04278628594985395,0.7319513482760182,0.6919803308809357,0.7217676972966816,OCc1ccco1,1
556,0.5295171223225119,0.031085027370388263,0.802472479190379,0.6919804396054057,0.7455495290634435,CC(C)C1OCCN1CCO,1
1655,0.5292262213943437,0.006575148504946615,0.5053886176234343,0.16836452257905413,0.47833658529937917,CNC,1
77,0.02721241964493859,0.20166802418126606,0.6464770402217779,0.035798170831554704,0.5204902199462285,C1CCCS1,0
2566,0.5307113503906051,0.044447392263916696,0.7508222412764073,0.3895433611241512,0.7209092310151618,Nc1cccc[n]1,0
293,0.5607851587091561,0.05271839923913685,0.8634309883015442,0.994695394618172,0.7555507362029739,CC(=O)OC(C)N(C(C)OC(C)=O)c1cc(NC(=O)c2ccccc2)c(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
83,0.529232617180309,0.02122176549333904,0.7147274373120511,0.1651279226018488,0.5207265915265855,C1CNCCN1,0
2002,0.2765391706684408,0.08704811988871386,0.8025770095358823,0.11867734192403026,0.7510724973590708,Cc1cc(Cl)c(C)cc1,0
181,0.9966939367177385,0.042678160440942914,0.9371929763187897,0.9969032055969043,0.9908119303811039,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
155,0.3855056373466139,0.2079038693891404,0.8288613704622384,0.8451420770485951,0.9556166756541981,C=Cc1ccc(cc1)S(O)(=O)=O,0
2339,0.5607999513885074,0.2049244996605304,0.8282799003816407,0.994694730042194,0.7421334569244066,N#CCCN(CCc1ccccc1)c1ccc(cc1)/N=N/c1[n]cc([s]1)[N+]([O-])=O,0
2549,0.5287618380342987,0.20804622709669052,0.826037796866572,0.8451380979186998,0.9556164404839569,Nc1ccc(cc1)S(N)(=O)=O,0
1761,0.3822250759197434,0.019881806402043067,0.6903736904571112,0.6919804957555588,0.5190842506542316,COCCOCCOCCO,1
2109,0.3811203842270645,0.050594921049543384,0.7755101766658687,0.6919972730008804,0.7226892769871818,Cc1ccc(O)cc1,1
657,0.5607779839754321,0.03887268859587811,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
1110,0.38462594632615055,0.04307559774117509,0.7452954130184741,0.8444054287571354,0.7192691459086152,CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC,1
2280,0.5340506147456177,0.7337070835692387,0.8898584862029171,0.24709027278270365,0.7899049898036883,Clc1cccc2c1c1:[n]:c3:[n]:c(:[n]:c4c5ccccc5c5:[n]:c6:[n]:c(:[n]:c2[n]1[Cu][n]54)-c1ccccc1-6)-c1ccccc1-3,0
160,0.27653916821585156,0.0870457593158332,0.7939132672310636,0.24378853543182952,0.7509889746098786,C=Cc1ccccc1Cl,0
2449,0.528632997828705,0.05016679853477879,0.7632499989519741,0.3894782209873684,0.7217441517833104,NCc1ccccc1,1
5,0.38190804571698855,0.2263041624774343,0.8264671716892164,0.31482183962438415,0.7569500542325657,BrC(Br)c1ccccc1OCC1CO1,0
384,0.38111881468403874,0.031951059593675224,0.7147274373120511,0.6919597337237873,0.9492832493463869,CC(C)(C)O,0
1625,0.9960603500773555,0.20786047677286074,0.9299669420908442,0.9963078619631405,0.9896407191373453,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1636,0.5329882063598852,0.04384960332223281,0.8738543785691496,0.8444057278703754,0.7842800339678712,CN1C(=O)c2[nH]c[n]c2N(C)C1=O,1
193,0.3846676100867823,0.04323390754331674,0.7528664876490262,0.8444037370481425,0.740126160106181,CC(=C)C(=O)OCCOCCOC(=O)C(C)=C,1
1505,0.38172860571316036,0.025655900064923187,0.6903736904571111,0.6919662011765949,0.714292585949547,CCOCC(C)O,1
1662,0.9953158438377838,0.08706615254034011,0.8538663954985556,0.9956030013426389,0.9507449766347049,CNC(=O)c1cc(cc[n]1)Oc1cc(F)c(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
2309,0.9952317840205671,0.08701803345354531,0.8282572998970177,0.995518510449753,0.9507073899850109,FC(F)(F)c1cccc(Cl)c1,0
904,0.02517185174771308,0.02525516726557353,0.5053886176234343,0.09278595371618206,0.47833658529937917,CCC,1
2462,0.5534616404964043,0.2006631919654992,0.7345469045525291,0.3895454887249592,0.7265345998285999,Nc1[nH]c(S)[n][n]1,0
522,0.38111361683761746,0.043376486035602124,0.6797461866305621,0.6919802787923739,0.7210111360866265,CC(C)=CCO,1
454,0.3976001528259472,0.03706145979710751,0.8204541710391926,0.8444044907560475,0.9501282324486303,CC(C)(CCC(C)(C)OOC(=O)C(CCCC)CC)OOC(=O)C(CCCC)CC,0
908,0.5290344030510208,0.08849946784002438,0.815964383101085,0.8442389203494152,0.7511089291923394,CCC(=O)Nc1cc(Cl)c(Cl)cc1,0
2670,0.5297500864438276,0.22640714290611402,0.8976697323233763,0.8447336849582379,0.7879732139636301,O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1CCN1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O,0
1893,0.04914662944880699,0.2019616771866048,0.7632499989519741,0.12803553377028784,0.7217441517833104,CSc1ccccc1,0
2789,0.3845811554973748,0.03360568222396576,0.7147274373120511,0.8444082108536288,0.7183297885609488,OC(=O)CCCCCCCCCCCCC(O)=O,1
520,0.3811186813008116,0.044254945798453516,0.7773832130211161,0.6919598467173814,0.9497453036690995,CC(C)=CCCC(C)(O)C=C,1
450,0.3813013761934938,0.05303893996689135,0.8800759090207272,0.6921578627592148,0.9513370359516861,CC(C)(CC)c1cc(O)c(cc1O)C(C)(C)CC,0
184,0.3842553646737237,0.042762931512050406,0.7481605577870986,0.8442395313581905,0.7394873422531701,CC(=C)C(=O)OCCCCCCCCCCCCCCCCCC,1
2405,0.5288089396816931,0.21647675287662876,0.7593245680455123,0.8444080345755272,0.7383667753157334,NC(CSSCC(N)C(O)=O)C(O)=O,1
806,0.38310688014219174,0.08738165424565114,0.9067718865829989,0.6921427574039793,0.9522883533585615,CC1(OC(OC2COC(OC12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(O)CO,0
2505,0.528810232843953,0.04986848151912415,0.7773832130211159,0.3897104153803095,0.7259847540257781,Nc1cc(N)ccc1,0
1300,0.5290277336797766,0.052339073772410816,0.8199974186808019,0.16568326034971917,0.7257014904530126,CCCCCCCCc1ccc(cc1)Nc1ccc(CCCCCCCC)cc1,0
798,0.38166170480168704,0.03864431976454502,0.8924129812289366,0.31439606448436797,0.9519819132100404,CC1(C)OC2(C)CCC1CC2,1
2033,0.5286363223018924,0.20790412958338833,0.846087904896851,0.8451420968560155,0.9556463098701906,Cc1cc(c(N)cc1)S(O)(=O)=O,0
2527,0.5288103933820123,0.08738810673252595,0.8321462412399655,0.3897074263355914,0.7519297621658997,Nc1ccc(Cc2cc(Cl)c(N)cc2)cc1Cl,0
373,0.38331104648211944,0.3220002417131637,0.8229284651304063,0.8439888285334882,0.9523216882377946,CC(C)(C)CC(C)CP(O)(=O)CC(C)CC(C)(C)C,0
237,0.38360340433416784,0.029438967647700987,0.6603220506568478,0.8444728308644613,0.7179770665414216,CC(=O)C=O,1
3027,0.3813017376083674,0.08737058787919433,0.8396258114394419,0.6921577613068693,0.7531915794448137,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0
2348,0.5327340385726225,0.2006998920251155,0.5053886176234343,0.6957016723871731,0.4960375935906971,N#CS,1
3093,0.056793616143718584,0.2006829685275493,0.8338166908639875,0.1269394482457181,0.7542747028493066,Sc1cc2ccccc2cc1,0
1336,0.5607837771120763,0.2247744303731285,0.8556906695841721,0.9946949529423723,0.764475026843592,CCCCN(CCOC(C)=O)c1cc(C)c(cc1)/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O,0
206,0.3822170480163507,0.6260935727789247,0.8342349459491164,0.31569021317783064,0.9502129219606543,CC(=C)O[Si](C=C)(OC(C)=C)OC(C)=C,1
60,0.04714246165849523,0.04729849700486877,0.8419330314462867,0.11869021625192425,0.751198702577447,C1C=CC2C3CC(C=C3)C21,0
2823,0.38519116507302753,0.052625378516298726,0.8538532007883312,0.8445701483654746,0.7625753817164288,OC(=O)c1cc2c(cc1)C(=O)OC2=O,1
599,0.3816578900143397,0.03495292020958335,0.6903736904571112,0.3148650975560894,0.7142926738906777,CC(C)COC=C,0
1738,0.38428223323572164,0.032690112814165284,0.7773832130211161,0.8442392836400852,0.9497382159280963,COC(C)(C)CCOC(C)=O,1
981,0.5288250341835314,0.03567869640476562,0.8090074830168521,0.8444045201860828,0.9499670111319518,CCCC(C)(COC(N)=O)COC(N)=O,0
2870,0.3871294711136004,0.03802713542725061,0.8951172254077263,0.6947139719691254,0.7605762601157418,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC(OC2CO)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
2619,0.5297377608301432,0.05301864555634872,0.8523145928879153,0.8447333507316475,0.7559524782156288,O=C1C=CC(=O)N1c1ccc(Cc2ccc(cc2)N2C(=O)C=CC2=O)cc1,0
937,0.5381006142902716,0.051573464321770346,0.8636193813395445,0.9948530835002651,0.7688633944829968,CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
1023,0.3842534593172977,0.03359859659913983,0.7571141922497943,0.844239174050099,0.7189610947962035,CCCCC(COC(=O)CCC)CC,1
342,0.5607774524434301,0.03718417588664524,0.8029889869287162,0.6958804520541026,0.950207831728835,CC(C)(C#N)/N=N/C(C)(C)C#N,0
2681,0.3834874246920128,0.05497860551197742,0.8930139718165905,0.8444031438233486,0.7700956098316591,O=C1c2ccccc2C(=O)c2ccccc12,0
266,0.5297478375201914,0.02700740795835438,0.8062803587696256,0.8447319392703325,0.7479202224529422,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,1
1184,0.5327354770898949,0.035220153938598675,0.7067445223630443,0.6957019998073765,0.5229827457665644,CCCCCCCCCCCCCCCCCCC#N,1
738,0.38427667390276854,0.08887974891928413,0.8372519250278603,0.844242429612301,0.7557749676905519,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,0
803,0.3817132115244677,0.08637304035169435,0.7683496833734405,0.3145369284835797,0.950075510894081,CC1(CCl)CO1,0
1378,0.3845010699560918,0.9996646060023875,0.8466214432010715,0.8444051470821488,0.9505530789933383,CCCC[Sn](CCCC)(CCCC)OC(=O)CC(CCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
426,0.3848102945876106,0.058481810938225576,0.897582060298511,0.8444074993409671,0.953531084241685,CC(C)(C)c1cc(ccc1O)C(C)(CC(=O)OCCOC(=O)CC(C)(c1cc(c(O)cc1)C(C)(C)C)c1cc(c(O)cc1)C(C)(C)C)c1cc(c(O)cc1)C(C)(C)C,0
1594,0.5298080691037885,0.02557781469221615,0.7059279565365547,0.38947819955398433,0.714294311308621,CN(C)CCCNCCCN,1
439,0.381908071288128,0.05125659884019307,0.8324193120508102,0.3148233478624233,0.9507080205861415,CC(C)(C)c1ccc(cc1)OCC1CO1,0
2450,0.5463655836779844,0.031136297316909645,0.7314184218492356,0.8444030307458545,0.7192206663385722,NNC(=O)CCCCC(=O)NN,0
2599,0.3847220508589344,0.05149998913994519,0.8284773421150425,0.8444039238364802,0.7426084499855261,O=C(OCC1CO1)c1ccc(cc1)C(=O)OCC1CO1,1
362,0.5295211569496874,0.05752736966399813,0.892251689922603,0.12915945711058383,0.9518543726441819,CC(C)(C)CC(C)(C)N(c1cccc2ccccc21)c1ccccc1,0
397,0.3977683660258604,0.03428231033694873,0.845119086798481,0.32949914011429626,0.9505865839247306,CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C,0
2886,0.38440805650360366,0.03291487950047556,0.823673143698024,0.8442432534143738,0.7542431067341137,OCC(O)C(O)C(O)C(O)C(O)C(O)=O,1
1585,0.5297186667755764,0.21648180566367253,0.7637909887240835,0.11055461983071899,0.7363411103529441,CN(C)C1CSSC1,0
679,0.38111398680340924,0.04393395456238497,0.731813109192967,0.6919804160945291,0.721043893449409,CC(CCO)CCC=C(C)C,1
892,0.3833622513227102,0.02209612734916272,0.799089567606983,0.3161570344487299,0.7201920762008726,CC1OC(C)OC(C)O1,0
1788,0.5328088426434658,0.06356934769564421,0.9168616871434059,0.3153568277142965,0.7862741492316534,COc1[n]c([n]c([n]1)OC)-c1ccc2ccc3cccc4ccc1c2c34,0
2544,0.5290962414774567,0.050956290234105195,0.8073597440807183,0.3895388765499598,0.724890811886747,Nc1ccc(cc1)Nc1ccccc1,0
1429,0.5607825764301015,0.22498852594348517,0.8484235089569611,0.9946946375227681,0.7641827001598622,CCN(CCC#N)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
3059,0.3835171274399931,0.05511530979210405,0.8999661188666285,0.8444034808019854,0.7745844094636185,Oc1cccc2c1C(=O)c1ccccc1C2=O,0
2615,0.5305307139413951,0.22518047444799494,0.874056006702784,0.8444036074953443,0.7712054279749128,O=C1C(Nc2c1cc(Br)cc2Br)C1=Nc2c(Cl)cc(Br)cc2C1=O,0
3185,0.5290267694932571,0.050725315249838365,0.7990895676069831,0.16568586033173396,0.7242615754505202,c1ccccc1Nc1ccccc1,0
2269,0.27671656986910076,0.08716317800186058,0.7840535964297174,0.12146519482789278,0.7231588383561472,Clc1ccc(CCl)cc1,0
443,0.3811206914668168,0.05130616856617232,0.8368910089651846,0.6919973335158239,0.9507378398978245,CC(C)(C)c1ccccc1O,0
727,0.5348326402220973,0.20882592702308367,0.8720510723101522,0.846140024249644,0.9568680390179054,CC(O)CN(CC(C)O)c1[n]c(Nc2ccc(cc2)S(O)(=O)=O)[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccc(cc3)S(O)(=O)=O)[n]c([n]2)N(CC(C)O)CC(C)O)S(O)(=O)=O)[n]1,0
2767,0.3849855173887953,0.03468559614614497,0.8315304356468202,0.8445741003571752,0.9511531426420621,OC(=O)C(O)(CC(O)=O)CC(O)=O,1
656,0.5607779839754321,0.03887268859587811,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
2994,0.38130045196532336,0.05254674860855296,0.821683470775684,0.692157667491139,0.7511135993179076,Oc1cc(Cc2ccccc2O)ccc1,0
2311,0.9952317841862133,0.08703981677708067,0.8368910089651846,0.9955185102279009,0.9507378398978245,FC(F)(F)c1ccccc1Cl,0
2014,0.5286356805403174,0.05179082403165852,0.799089567606983,0.3895383068247159,0.7306881852934718,Cc1cc(N)cc(C)c1,0
1309,0.3846177157072974,0.03259991846814031,0.7447586028099558,0.8444038978349078,0.7192444888400579,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,1
1019,0.38461920707331165,0.04100895015168282,0.7706526019413884,0.8444041644615219,0.7200296754982045,CCCCC(COC(=O)/C=C/C(=O)OCC(CCCC)CC)CC,1
395,0.39744859544924394,0.05210461487278256,0.8607792567182962,0.32918849701472197,0.9516009305906244,CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C,0
1927,0.5308426721646011,0.042491941466783645,0.7103878615003509,0.13304308970797593,0.7209332760645926,C[n]1cccc1,1
1388,0.385507104860225,0.20790572145006675,0.8627428889600463,0.8451424441851578,0.9556192578248653,CCCCc1cc2cc(ccc2cc1)S(O)(=O)=O,0
1742,0.3842819148943031,0.028224943922480428,0.7259637078370496,0.8442392499122868,0.7180062451196344,COC(C)CCOC(C)=O,1
175,0.3842527978807211,0.04255529068585684,0.7412843120626682,0.8442390347548252,0.739475837399788,CC(=C)C(=O)OCC,1
1732,0.38436005967227693,0.05338073182185249,0.8518092266203509,0.8444035284429929,0.7633371045518497,COC(=O)c1ccccc1C(=O)c1ccccc1,0
2533,0.5286358431089049,0.0877279519370936,0.8025770095358823,0.3895376147633888,0.7510724973590696,Nc1ccc(Cl)cc1Cl,0
1605,0.9942770447110156,0.20765202476166178,0.8660966037828055,0.9946737882501369,0.9569491702372378,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,0
2353,0.9944443872253386,0.05129160024597018,0.8177359608420409,0.9948486780122305,0.7634437551945222,N#Cc1c(F)cccc1F,0
948,0.38129420618268206,0.0337752956348612,0.7679607448629477,0.6921327168118165,0.7367217771327529,CCC(CO)C(O)CCC,1
152,0.2765227153722849,0.08640379801657128,0.7913175377868521,0.24378907075824366,0.7235537151583595,C=Cc1ccc(CCl)cc1,0
425,0.3811210292050906,0.05280260648086277,0.8636087641865756,0.6919974916632625,0.9511036237269215,CC(C)(C)c1cc(ccc1O)C(C)(C)C,0
250,0.3843240357731754,0.0314450077115242,0.7577044354134187,0.8444034594281491,0.7216556247749158,CC(=O)CC(=O)OC(C)CC,1
1664,0.995234150707113,0.08706561997215839,0.8527334276574593,0.9955211248841482,0.9507445195857511,CNC(=O)c1cc(cc[n]1)Oc1ccc(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
2031,0.38224457596230765,0.05107594285866729,0.8427688819076388,0.3155674084219092,0.7642224861426353,Cc1cc(OC)c(OC)c(c1)OC,1
585,0.38111356641451355,0.031866716363572634,0.6797461866305621,0.691980217451004,0.7142917987575843,CC(C)CCO,1
1574,0.5301426735718904,0.08702517332478799,0.8208899257802681,0.8442392559510261,0.7381245443706637,CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(Cl)cc1,0
2571,0.5288356940895533,0.04988653651090219,0.7838869961866185,0.3897552988389831,0.7506133532833198,Nc1ccccc1N,0
124,0.3811136536296318,0.03887561236451731,0.6603220506568479,0.6919802729682804,0.5153817675326973,C=CCCCCO,1
2949,0.9973442045235759,0.20788582705234981,0.9541951625209281,0.9975165280862781,0.9939181604740099,OS(=O)(=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)F,0
448,0.3843246634007409,0.050462481384567714,0.8301678230105198,0.8444034604071393,0.9497507595591026,CC(C)(CC(=O)C1CC1)OC(=O)Cc1ccccc1,0
337,0.381659840879911,0.2256026301922469,0.8396545029317034,0.3146306934950406,0.9497400886028899,CC(Br)(COc1c(Br)cc(Br)cc1Br)CBr,0
1543,0.5321211810810231,0.03241934968051252,0.7495007734254202,0.12768816003991504,0.7269557883533836,CC[n]1c[n+](C)cc1,0
2526,0.528809951309714,0.05212157850871396,0.8045037118392295,0.38970816727571367,0.7241674786567605,Nc1ccc(CCc2ccc(N)cc2)cc1,0
2669,0.38349046453347846,0.2021989850097678,0.8791396621610292,0.8444035975597808,0.7792035161227515,O=C1c2c(S/C/1=C1\Sc3c(c(Cl)ccc3Cl)C\1=O)c(Cl)ccc2Cl,0
1149,0.3842352388610486,0.03300765821798757,0.7095162695810338,0.8442423785760724,0.717954766202721,CCCCCCCCCCCC(O)=O,1
2750,0.5302828301014966,0.05330212000510631,0.8504827404970791,0.8444069607411335,0.7667615718600019,O=c1oc(=O)[nH]c2ccccc12,1
1890,0.5290371803801501,0.2019637651299851,0.8052818987941993,0.8444039351298629,0.7273506861835047,CSc1cc(ccc1)NC(=O)OCCOC(=O)C=C,0
2752,0.5304641941370001,0.055768251520328105,0.8747513964344813,0.8444065122120046,0.7682090400457458,O=c1oc([n]c2ccccc12)-c1ccc(cc1)-c1[n]c2ccccc2c(=O)o1,0
1898,0.5303108492446453,0.026262293712797424,0.7893598443831064,0.31456190537958195,0.9495159631441404,C[N+](C)(C)CC1CO1,1
976,0.38328511697814394,0.026094064083157897,0.5782266431315041,0.8443209611859914,0.5025861449550919,CCC=O,1
936,0.5631412651378258,0.20790708565860216,0.883088597925224,0.8451431630331419,0.9556223823298549,CCC(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)S(O)(=O)=O,0
1600,0.5301082899390259,0.05240998380195411,0.8511299103977037,0.6919975989895646,0.7640222728406139,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0
1116,0.532734852597442,0.03389314700204088,0.6857759541504093,0.6957015851225462,0.5196025679431817,CCCCCCCCC#N,1
2737,0.5316139838026226,0.05113453903394993,0.8142774841480539,0.8442405605321288,0.755142202292538,O=c1[nH]c2ccccc2[nH]1,0
24,0.09360912043486302,0.22496793189038922,0.827749237403418,0.12327027687617073,0.7426186356494728,Brc1ccc(cc1)-c1ccc(Br)cc1,0
668,0.38328564621756467,0.03769294148562363,0.7773832130211163,0.8443211535038908,0.9495161363773594,CC(CC=O)CC(C)(C)C,0
2177,0.05166516860831516,0.05183617351971792,0.8102092561173379,0.12563075554312605,0.7566748957871596,Cc1ccccc1C(C)C,0
1414,0.5295158599606244,0.028600420121236703,0.7773832130211161,0.09772661585352996,0.7451197899999267,CCN(C(C)C)C(C)C,0
447,0.053046014709192235,0.05322159003953314,0.8454967607401268,0.24228161669261297,0.9509379973242055,CC(C)(CC(=C)c1ccccc1)c1ccccc1,0
1590,0.5298362241022265,0.027704609729169716,0.7726936530580106,0.6921257945891881,0.7190621216405245,CN(C)CCCN(CC(C)O)CC(C)O,0
3126,0.53783320508516,0.05136351652362031,0.8340546247568094,0.9946942020707812,0.7546982619565413,[O-][N+](=O)c1cc2[nH]c[n]c2cc1,0
1754,0.3842751549617973,0.022108639591588153,0.6797461866305622,0.8442421500565707,0.7179508187642851,COCC(O)=O,1
886,0.5309238022275862,0.08702742034969979,0.8356925936106363,0.3168114485472312,0.7560964245083419,CC1CCN(CCN1)c1[n]c2cc(Cl)ccc2o1,0
2064,0.3816649658529103,0.051350157458556644,0.809155196799835,0.31471669961202653,0.727240403020927,Cc1cc(ccc1)Oc1ccccc1,0
166,0.9944454980242421,0.05039166902875197,0.8373982279746257,0.9948500500198358,0.7613744715134951,CC(/N=N/C(=O)Nc1cc(F)cc(F)c1)c1[n]cccc1C(O)=O,0
1027,0.3846204669095479,0.03592697217452645,0.7607257280780709,0.8444044051034729,0.7195805289798287,CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC,1
3114,0.5383844968196656,0.0504651097003076,0.8616547275365217,0.9950119460124811,0.768998087687544,[O-][N+](=O)c1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O,0
1022,0.5327354553180452,0.03406446303504174,0.7571141922497943,0.8442393400979704,0.7189630095770216,CCCCC(COC(=O)CC#N)CC,1
2007,0.5286357602229614,0.087019119231108,0.8025770095358827,0.3895376535298136,0.7510724973590714,Cc1cc(Cl)ccc1N,0
474,0.38330185428388397,0.04477156150322559,0.7990895676069834,0.8443214322458752,0.9495130523627778,CC(C)(O)CCCC1CCC(CC=1)C=O,1
1368,0.3848499429731196,0.3213895897054871,0.8059427545459558,0.8439870562502447,0.9524445373511458,CCCCOP(=O)(OCCCC)OCCCC,1
1518,0.5302615639504618,0.3278398102754299,0.8496181980578459,0.31560270106261634,0.952450693414796,CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC,0
2071,0.5334111071105214,0.05558379684945525,0.8389781058183582,0.8444068741232809,0.7535224734765111,Cc1cc(ccc1C=C(C#N)C#N)N(CCOC(=O)CCCCC(=O)OCCN(CC)c1cc(C)c(C=C(C#N)C#N)cc1)CC,0
2428,0.5288060364406753,0.03217866767279698,0.6939587569480274,0.3896439341259057,0.5196594845492032,NCCCCCCCCCCN,1
358,0.38111613032041847,0.039242150212943805,0.826037796866572,0.691966217359951,0.9506749447824617,CC(C)(C)C1CCC(O)CC1,1
2059,0.5309895135121465,0.05959617815695012,0.9198696757972836,0.6921420688159551,0.7839918710259696,Cc1cc(ccc1)Nc1cc2c([n]c3ccc(cc3[n+]2-c2ccccc2)N(CCO)CCO)c2ccccc21,0
554,0.5297243643594594,0.03333985971790637,0.7995816323644355,0.8444034045901054,0.7466110755073943,CC(C)C1NC(=O)NC1=O,0
3138,0.5378167077311375,0.2079037855943997,0.8342349459491164,0.9946945532424607,0.9556171064459199,[O-][N+](=O)c1ccc(cc1)S(O)(=O)=O,0
1082,0.38425401654539826,0.03297602000746169,0.7623691418243506,0.8442391066505948,0.7205054090465852,CCCCCCC1CCC(=O)O1,1
620,0.384279650409745,0.08650031822897325,0.7147274373120511,0.8442390394113259,0.7192147827242841,CC(C)OC(=O)Cl,0
737,0.3811164043072002,0.05038281340156958,0.7840535964297177,0.6919662938685007,0.7392793567882662,CC(O)c1ccccc1,1
2705,0.9947551601551674,0.05083391806176607,0.8487007407615955,0.9950968556423005,0.9497524161149117,O=Cc1cccc2OC(F)(F)Oc21,0
2159,0.5286357167692728,0.05187670332897626,0.8090074830168518,0.38953702494313247,0.7630870132144988,Cc1cccc(C)c1N,0
215,0.5611367083635423,0.08821798625438532,0.8574007463554333,0.8447372784444065,0.7594339836093579,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1cc(OC)c(Cl)cc1OC)C(C)=O)C(=O)Nc1cc(OC)c(Cl)cc1OC,0
853,0.38425382842408107,0.05035569949626084,0.865160915589803,0.8442392191697765,0.9510065009972004,CC1C=CCC(C)(C)C=1C(=O)OCC,0
2203,0.279830866527504,0.09553795299384443,0.8229284651304061,0.01665852689363262,0.97193561082925,ClC(Cl)(Cl)C(Cl)(Cl)Cl,0
1879,0.38610186137239877,0.20824871183476112,0.7942887324261158,0.845462186040022,0.9548174132132422,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0
2841,0.3845818378866457,0.05505010334380511,0.8633478101347586,0.8444083410238721,0.7676368725555353,OC(=O)c1ccccc1-c1ccccc1C(O)=O,1
1355,0.38461798577212214,0.051684006719169395,0.8401879456768225,0.8444038737634916,0.7617505204052298,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1
345,0.38425381753517884,0.051045755890258615,0.8483777624578556,0.8442391783284346,0.952099292330524,CC(C)(C(=O)OCC)c1ccccc1,0
191,0.5290244829337789,0.04260179297080385,0.7662590499286326,0.8442392017437341,0.9495125677816034,CC(=C)C(=O)OCCNC(C)(C)C,1
1208,0.038570035906602795,0.03869769765145542,0.7129863971968343,0.08986324729586778,0.528775221743029,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
14,0.09799301381891379,0.2268100143271639,0.9049509015820907,0.08737161734717239,0.7885825939652483,Brc1c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
341,0.38329565857349523,0.2250561479027724,0.7773832130211163,0.8442385982167289,0.9506939744230104,CC(C)(Br)C(=O)Br,1
2265,0.5295979700514479,0.08701805280382369,0.8237713114370601,0.1646398014410063,0.7406876072371708,Clc1cc(ccc1)N1CCNCC1,0
140,0.2765362040929631,0.08686872160306353,0.5053886176234343,0.24378265742878932,0.4853637691151768,C=CCl,0
2272,0.27653955305389166,0.08702437148063558,0.8218002470675331,0.1284195171143306,0.7425331526653628,Clc1ccc(cc1)-c1ccccc1,1
1255,0.3853886949985408,0.20238704268847568,0.8354649558652268,0.8447396214861675,0.9502062327049701,CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC,0
348,0.5290360937549772,0.08776780087495467,0.8537502988059518,0.8445709887633979,0.9507182090793135,CC(C)(C)C(=O)C(Oc1ccc(cc1)C(O)=O)C(=O)Nc1ccc(Cl)cc1Cl,0
632,0.05801794159659157,0.05820997335085759,0.8749064396114568,0.1264787583103448,0.775305378900168,CC(C)c1c2ccccc2ccc1C(C)C,0
2061,0.530611121956718,0.05060027438328496,0.798120891971273,0.691998318371192,0.7272237676047074,Cc1cc(ccc1)O/C(/O)=N/C,0
444,0.3812953346502863,0.04117499507667849,0.8647738666333158,0.6921257621557031,0.9520462727235958,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,1
818,0.3844300263424918,0.08724145389837096,0.9486877438156209,0.844568825021019,0.9735489107996659,CC12CCC3C(C=C(Cl)C4=CC(=O)CC(CCl)C43C)C1CCC2(OC(C)=O)C(C)=O,0
1665,0.5460441668675453,0.2047420521734859,0.6903736904571112,0.38996414179849304,0.7188092920536299,CNC(=S)NN,0
1423,0.5297138250493885,0.05588738888315897,0.9393019502110702,0.8442398832783844,0.9538146777614203,CCN(CC)c1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1)N(CC)CC,0
1938,0.5607854798706917,0.08704685654235794,0.8807325081082794,0.994695231157082,0.7831864684188691,Cc1c(C#N)c(=O)[n](CCCC)c(O)c1/N=N/c1ccc(cc1[N+]([O-])=O)C(=O)c1ccc(Cl)cc1,0
1086,0.529524342976794,0.03199728473536895,0.7798813458326883,0.844239196739212,0.7385436882083861,CCCCCCCC(=O)N(CCO)CCO,1
3008,0.38427690232812495,0.05120763519506005,0.816934707475232,0.8442394416603249,0.7414301049505245,Oc1cc(ccc1)OC(=O)c1ccccc1,1
1723,0.9952321154626471,0.051387044966942796,0.8399056611119701,0.9955192069235417,0.9507082600307575,COC(=O)c1cc(ccc1)C(F)(F)F,0
2378,0.5316815877942478,0.030539652789749405,0.7496570458999753,0.8442424205177594,0.737756513339724,NC(=N)NCCCC(N)C(O)=O,1
1361,0.3819650190643178,0.027492021621828844,0.6903736904571112,0.6919804644200818,0.5190842506542316,CCCCOCCOCCO,1
1711,0.3842920934005889,0.08636385082922926,0.6903736904571112,0.8442389218985231,0.7188092920536299,COC(=O)CCl,1
2792,0.3845824363087984,0.034407363417871595,0.714727437312051,0.8444084615949794,0.7183334152038214,OC(=O)CCCCCCCCCCCCCCCCC(O)=O,1
2206,0.2803529831933691,0.09619281154403841,0.7147274373120511,0.013964395627508619,0.9492832493463869,ClC(Cl)(Cl)Cl,0
1212,0.3811148027697193,0.03453618626310412,0.7074525425520781,0.6919807709309325,0.5228720944780222,CCCCCCCCCCCCCCCCCCCCO,1
1606,0.5296265089167296,0.3278405418317227,0.8546455049087288,0.8451377160094471,0.9569684728882644,CN(C)S(=O)(=O)c1ccc(cc1)OP(=S)(OC)OC,1
331,0.38330924421483337,0.050819307975780104,0.7990895676069827,0.8442390317738722,0.7409308013048537,CC(=O)c1ccc(O)cc1,1
1345,0.3811134820138351,0.02741168402850075,0.6189721174939864,0.6919801771084639,0.5076207192431794,CCCCO,1
2044,0.5607835671727028,0.20790644782675172,0.8587470286555134,0.8451431591538316,0.9556498984181703,Cc1cc(c(cc1)/N=N/c1c(O)[n]c(N)[n]c1N)S(O)(=O)=O,0
665,0.529208018386468,0.03830793838804486,0.823198485633248,0.16449108426690093,0.7202114534489553,CC(CC)NC1CCC(CC2CCC(CC2)NC(C)CC)CC1,0
308,0.3845025226775527,0.0484512067623003,0.9439998044447191,0.8445694773983787,0.9734434897814741,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C,1
1047,0.5327852252957435,0.055220690778773895,0.877382730920927,0.8442395287690441,0.9514211488576724,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1C#N,0
112,0.3843126530677097,0.038748898595550085,0.7202008440391835,0.8442392785285475,0.7188606319222485,C=CC(=O)OCCOCCOC=C,1
1052,0.09279294781353165,0.2247389990408712,0.6439471700538358,0.08956786319585278,0.5120321964178712,CCCCCBr,0
2189,0.38190757893255123,0.05064163056185239,0.8093472588187268,0.31482163423141196,0.7509908620191015,Cc1ccccc1OCC1CO1,0
1061,0.3811162892746709,0.04410657344978758,0.763249998951974,0.6919662883512921,0.7396954139080734,CCCCCC(O)/C(/C)=C/CC,1
3060,0.5607753693914899,0.2079081596310578,0.8737313423147772,0.8451438382036778,0.9556528127924514,Oc1cccc2c1ccc(/N=N/c1cc(Cl)cc(c1O)S(O)(=O)=O)c2O,0
2959,0.5348132370555261,0.20821830402262897,0.8714775625193307,0.8454765925786292,0.9560683106561634,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N(CCO)CCO)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N(CCO)CCO,0
2116,0.05451864738143297,0.05469909693218611,0.8309267599876449,0.1239290834884397,0.74262865743774,Cc1ccc(cc1)-c1ccc(CC/C=C/C)cc1,0
775,0.5306867659663221,0.04083026637477488,0.8688702459066768,0.2443549008103517,0.9513302140181927,CC1(C)CC(C)(C/N=C/C(C)C)CC(C1)/N=C/C(C)C,0
1565,0.5298197405888159,0.009653044718899162,0.6189721174939861,0.11491589398925087,0.7133708240361367,CN(C)C,1
288,0.5290349309169784,0.20790417561264313,0.8315304356468198,0.8451978075911197,0.9556172823257729,CC(=O)Nc1ccc(cc1)S(O)(=O)=O,0
1985,0.5286357739732339,0.052827706632714966,0.824527572575494,0.38953710120385965,0.7635484990364546,Cc1cc(C)c(N)c(C)c1,0
207,0.053565761291745284,0.05374305691489928,0.8177359608420413,0.24251076525892648,0.743993899632863,CC(=C)c1cc(ccc1)C(C)=C,0
1286,0.3811138103108105,0.03138338722973988,0.6797461866305619,0.6919803251362187,0.5174982171112961,CCCCCCCCO,1
897,0.3827131589947088,0.03248178946092012,0.8515098769413899,0.6922960808065072,0.7527822502433624,CC1OC(OCCCCC)C(O)C(O)C1O,1
1904,0.9957727216357424,0.02840302270401507,0.8242943309018883,0.9960510867820063,0.9515783168486253,C[N+](C)(CC(O)COCC(F)(F)C(F)F)CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F,0
1018,0.38111417355788113,0.03435439992824757,0.743986335661048,0.691980467558956,0.7160923110683963,CCCCC(CO)CCCCCC,1
365,0.5636606386767227,0.05681643834833383,0.8956290141347614,0.6921605062939271,0.9525381257562168,CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)-[n]2[n]c3ccccc3[n]2)C(C)(C)CC(C)(C)C)c(O)c(c1)-[n]1[n]c2ccccc2[n]1,0
2397,0.5286344941319792,0.05042681627883483,0.8043809153280221,0.8442423192275339,0.747569180907838,NC(C(O)=O)c1ccccc1,1
1848,0.38199291283751524,0.04959331188748367,0.7913175377868524,0.3152840963410194,0.7235343906307544,COc1ccc(cc1)OC,1
848,0.5315264636895609,0.047174608573076426,0.9085708152489863,0.2468884276241223,0.9548368147224706,CC1C(C)(C)C2C(CCc3c[n]c[n]c32)C1(C)C,0
1454,0.52902209971746,0.02034538676763481,0.6439471700538358,0.6919802262394332,0.5120321964178712,CCNCCO,1
1953,0.5307816903697091,0.05799385597920731,0.9329982477823028,0.8444053346050255,0.9538527426617952,Cc1c(c2ccccc2[n]1CC)C1(OC(=O)c2cc(ccc12)C(=O)OCC)c1ccc(cc1OCC)N(CC)CC,0
249,0.38435989677505233,0.031097730294093406,0.7297649316130724,0.844403270999577,0.7209196796115437,CC(=O)CC(=O)OC,1
1177,0.5290350886026425,0.03434940501596212,0.7277868373242891,0.8442393217723283,0.7188385817468226,CCCCCCCCCCCCCCCCCC(=O)NCO,1
197,0.5303124836922968,0.3215062231124319,0.7949223936763551,0.844320620034146,0.9522620531072095,CC(=C)C(=O)OCCOP(O)(=O)OCC[N+](C)(C)C,1
960,0.9966912664358474,0.03426648853079339,0.9367339482923482,0.9968991650268857,0.9908057707686665,CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
134,0.3855530054190668,0.20787027961508442,0.7789217875809052,0.8451423004014718,0.9544685502985423,C=CCOCC(O)CS(O)(=O)=O,0
2689,0.5307248570719967,0.05269407906890605,0.8192404277822304,0.844639061406615,0.7257117695669325,O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1,0
642,0.3848608562374758,0.3213919812422204,0.8555895553936459,0.8439875863823199,0.9524636917765525,CC(C)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)C)Oc1ccc(cc1)C(C)C,0
509,0.04763197804954178,0.04778963363076949,0.714727437312051,0.11635719433458294,0.7222062784091617,CC(C)=CC=C(C)C,0
1139,0.38425490884948577,0.03319183021644023,0.7431134304294746,0.8442392670581385,0.7199394341761483,CCCCCCCCCCCC(=O)OC(C)C,1
1912,0.3816272833501695,0.6273232997952198,0.8315304356468198,0.31499078892168375,0.9512011059352474,C[Si](C)(O[Si](C)(C)O[SiH](C)C)O[SiH](C)C,0
1204,0.03723081277100859,0.03735404186346847,0.7121526235301634,0.08984895429408238,0.526791430561366,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1878,0.3848151943856122,0.20966673961159726,0.7147274373120511,0.8451369148829451,0.9542419859520613,CS(=O)(=O)Cl,1
315,0.5607979044434184,0.2049617515849988,0.8569344095707988,0.8445703758559939,0.7559764237007917,CC(=O)OCCN(CCOC(C)=O)c1cc(NC(=O)c2ccccc2)c(cc1)/N=N/c1[n]c2ccc(Cl)cc2[s]1,0
119,0.38132818849856953,0.04078697469616244,0.8086157884409674,0.6921334306846003,0.736519608067898,C=CC1CC(O)C(O)CC1,0
1290,0.3828002412686944,0.032951591907895705,0.8556483015522145,0.6924568039876492,0.7528688779325452,CCCCCCCCOC1OC(CO)C(O)C(O)C1O,1
1304,0.38462000781558414,0.051757691680890616,0.8402716833899471,0.8444042470958293,0.7617573689107864,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,0
2853,0.529823200380295,0.05248022782653561,0.864773430458237,0.8445693076475751,0.767050854527472,OC(CN1C(=O)c2ccccc2C1=O)CNc1ccc(cc1)N1CCOCC1=O,0
1538,0.9952333878638124,0.2050137189693912,0.8844326535533953,0.9955201874456614,0.9507126355704492,CCS(=O)c1c(N)[n]([n]c1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F,0
2625,0.38498157879458716,0.029861240503911923,0.734546904552529,0.8444035753101005,0.721532682058778,O=C1CCC(=O)O1,1
2477,0.5381110296278404,0.08703285580192693,0.8506694597302108,0.9948528411386282,0.7667193049410935,Nc1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O,0
3025,0.3811209144703125,0.0523723268906206,0.8073597440807184,0.6919975261957593,0.7248908118867451,Oc1ccc(Cc2ccccc2)cc1,0
238,0.5291341707329162,0.031225137339662035,0.7297649316130724,0.8444030962331639,0.7209196796115437,CC(=O)CC(=O)NC,1
117,0.528644294583644,0.03878924369422665,0.6603220506568478,0.8442393474918306,0.7179770665414215,C=CC(N)=O,1
1693,0.9965044349110279,0.028607368309765402,0.9015076879124029,0.9967276542613304,0.9815546033368301,COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
2942,0.529515418048208,0.32186823595928976,0.799089567606983,0.8445127490749145,0.9520015328663775,OP(O)(=O)CN(CC(O)=O)CC(O)=O,0
2376,0.5317803333854161,0.050828497621459245,0.8427688819076388,0.5421666917785699,0.7548377637995676,NC(=N)N(c1ccccc1)c1ccccc1,0
3147,0.5378158942838618,0.08702460180971372,0.8102092561173374,0.9946941349594858,0.7571942322242586,[O-][N+](=O)c1ccccc1Cl,0
1591,0.5302593490596674,0.027011479998711785,0.7632499989519741,0.11183884425813298,0.7164312797129264,CN(C)CCCN(CCCN(C)C)CCCN(C)C,0
2213,0.27908420260359934,0.09306862573698482,0.6189721174939861,0.014927754262112763,0.7133708240361367,ClC(Cl)Cl,0
2227,0.27652218506897563,0.2250333548211651,0.6903736904571112,0.02758695342382464,0.7151786055267791,ClCC(Br)CBr,0
1998,0.3811221176246753,0.20189847049430149,0.8392003236837953,0.6919978948100319,0.7637621559532976,Cc1cc(CSCCCCCCCC)cc(CSCCCCCCCC)c1O,0
3102,0.5607810487596745,0.22477379559264388,0.852150799841954,0.994694704951379,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Br)c1,0
1285,0.5290224537575106,0.03271317270412155,0.7038691215554547,0.16463582102710686,0.521665951856624,CCCCCCCCNCCCCCCCC,1
1333,0.5295159065492578,0.2063507105291426,0.7679607448629481,0.09621843273754618,0.7381251687521735,CCCCN(CCCC)C(S)=S,0
410,0.38135137853391354,0.051498789260653044,0.8393135162503932,0.6921716344837986,0.9507079210286915,CC(C)(C)c1cc(O)c(O)cc1,0
2319,0.9946358401897983,0.08628737078155146,0.8849813236706644,0.9946732960736608,0.9505950397298168,F[N+]12CC[N+](CCl)(CC1)CC2,0
1982,0.052362759555554916,0.05253607340121941,0.8025770095358823,0.1188940512767194,0.7510724973590708,Cc1cc(C)c(C)cc1,0
2255,0.2771050271699602,0.08833718434985827,0.8570499517406399,0.11889593791008099,0.7641314356626435,Clc1cc(-c2cc(Cl)ccc2Cl)c(Cl)cc1,0
3175,0.5302544816558172,0.05397858731926913,0.8069492529514048,0.17236591626175465,0.7539294870290607,c1cccc2[nH]ccc21,1
2326,0.5327352736886479,0.053063131412974474,0.8315304356468202,0.6957019930666242,0.7657021865651666,N#CC(c1ccccc1)=C1CCCCC1,0
356,0.38428066111135895,0.0865065826640628,0.8315304356468203,0.8442392580981908,0.9506757146891174,CC(C)(C)C1CCC(CC1)OC(=O)Cl,1
646,0.0519080311246547,0.052079839879036804,0.8300115097161912,0.12549875249212225,0.7608717898917621,CC(C)c1ccccc1C(C)C,0
1850,0.5378160830004028,0.04969238191053138,0.8043809153280221,0.9946941745079729,0.740937706551815,COc1ccc(cc1)[N+]([O-])=O,0
2233,0.2767055519111974,0.08662962808706237,0.6439471700538358,0.0367775981747511,0.5120321964178712,ClCCCCCl,0
1463,0.38111366016620796,0.018841215707999737,0.5053886176234343,0.6919802102428677,0.47833658529937917,CCO,1
690,0.3846267805557497,0.0515293086299361,0.8086199492896895,0.8444039660456004,0.7420484040631976,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,1
2588,0.38331348877660876,0.0866523403780689,0.7840535964297177,0.844238764479992,0.7408386996901534,O=C(Cl)c1ccccc1,1
461,0.5306909295826396,0.03934504284003876,0.7925054820388987,0.844405486382136,0.9500895275156348,CC(C)(COC(=O)CCCCCCCCCCC)/C=N/CCCCCC/N=C/C(C)(C)COC(=O)CCCCCCCCCCC,1
106,0.5295238223427097,0.038841701382233806,0.7913175377868524,0.8442388388520963,0.7385529386454313,C=CC(=O)N1CCOCC1,0
1228,0.381114470719798,0.03374628417447678,0.7038691215554547,0.691980622055633,0.521665951856624,CCCCCCCCCCCCCCCCO,1
2298,0.997237678188958,0.03392144485398435,0.9435999864837377,0.9974069670130583,0.9920596651577037,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
3065,0.5631390021399758,0.05162141060918207,0.8441219740487967,0.6919975925565031,0.7597807136045361,Oc1ccccc1-[n]1[n]c2ccccc2[n]1,0
1668,0.5291255689785266,0.05065711176016702,0.8119368020023672,0.3150875662512833,0.7403950780908943,CNC(C)c1cc(ccc1)OC,0
1976,0.05382377300562813,0.054001922613611864,0.8455058823187843,0.12817385697137965,0.7593942419914124,Cc1cc(C(C)c2ccccc2)c(C)cc1,0
2282,0.530254771697984,0.08676631081886926,0.7508222412764073,0.24324317424570854,0.7209092310151618,Clc1cccc[n]1,0
1347,0.384252760268613,0.038708580240385204,0.7147274373120512,0.844239104212525,0.7188586563751435,CCCCOC(=O)C=C,1
1270,0.3816542759795296,0.033755822820663695,0.7074525425520781,0.3145518374518226,0.5228720944780222,CCCCCCCCCCOCCCCCCCCCC,1
2416,0.5286337971773674,0.03334487826962662,0.7508222412764073,0.38943361529093423,0.7152030705211436,NC1CCCCC1,1
335,0.38329345033469275,0.05056453606785122,0.7840535964297177,0.844238863603578,0.740838699690153,CC(=O)c1ccccc1,1
121,0.529033897349501,0.050529122858889275,0.8068395590613723,0.8444062082889898,0.738519143083472,C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(O)=O,1
2794,0.3843481272049192,0.3220087984589684,0.8329156898415344,0.8443231627967627,0.9533914953509417,OC(=O)CCP(O)(=O)c1ccccc1,0
508,0.3816553078299858,0.04500377318726517,0.7955894974705742,0.3144967768075281,0.7242244079156337,CC(C)=CC1CC(=C)CCO1,0
1445,0.5295140010829336,0.022165104383877976,0.7632499989519741,0.31455056805308856,0.7160908689159464,CCN1CCOCC1,0
1480,0.5327350797445858,0.03263677707181917,0.7147274373120511,0.8442391516545242,0.7188332008416242,CCOC(=O)CC#N,1
3169,0.041278282099071584,0.20490618500771285,0.6464770402217779,0.12412664573416596,0.5441273779819337,c1ccc[s]1,0
1872,0.528647978295278,0.04964244401166151,0.8105158383055385,0.8442402136116092,0.7513546413512961,COc1ccccc1OCC(O)COC(N)=O,0
809,0.3836100245285645,0.05017557366474512,0.943828785328092,0.8444045621464007,0.9734421278399141,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0
1673,0.5291253520462535,0.03166008791420588,0.8048839017895182,0.6926188378169416,0.7496704648960034,CNCC(O)C(O)C(O)C(O)CO,1
2645,0.3842551859621124,0.05068353087909677,0.8142774841480539,0.8442390637452406,0.7516294176656818,O=C1Cc2ccccc2O1,1
2770,0.3846755001609865,0.0305947189346773,0.7913175377868519,0.8444082978530794,0.750518499726843,OC(=O)C(O)C(O)C(O)=O,1
1815,0.5378160854642289,0.04969572487403523,0.8073232647111367,0.9946941745063447,0.7415336559803042,COc1cc(ccc1)[N+]([O-])=O,0
2469,0.5307103869405565,0.2049057542446383,0.7103878615003509,0.3895411744640416,0.7209332760645926,Nc1[n]cc[s]1,0
2839,0.5302532129956239,0.04525508802646361,0.7840535964297177,0.8442422841892239,0.740838699690153,OC(=O)c1cccc[n]1,1
1529,0.5292096293912159,0.05062633125684651,0.8042303049108132,0.3896249396588032,0.7240416540176807,CCOc1ccc(CC(N)CNCCN)cc1,0
1643,0.5303070647946639,0.02513104375130526,0.8090074830168518,0.8442387796613122,0.7469031754146457,CN1CCCN(C)C1=O,0
1847,0.5290273421795906,0.051038410441922644,0.8177359608420406,0.3152851220165004,0.7256705031345897,COc1ccc(cc1)Nc1ccc(cc1)OC,0
550,0.38181994462708824,0.03806425336522279,0.8337214495652842,0.6921415078641453,0.745640530301939,CC(C)C1CCC(C)CC1OCC(O)CO,0
1268,0.5297182327581478,0.032276245965938255,0.7086128450059055,0.11079537892222205,0.7142951642614725,CCCCCCCCCCN(C)C,1
1510,0.3819646929206004,0.020063422089537097,0.6797461866305619,0.6919803902411799,0.5174982171112961,CCOCCOCCO,1
1820,0.5288109301989783,0.054242526268809044,0.8512269632380353,0.3897093737405928,0.7533887711380243,COc1cc(ccc1N)-c1cc(OC)c(N)cc1,0
1752,0.3818561697266123,0.025568503596441083,0.6797461866305622,0.6919661644931192,0.7142917987575843,COCC(C)O,1
2982,0.38112194765727025,0.08979891257728317,0.8451190867984808,0.6919972477343338,0.7739604517995615,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,0
320,0.5328057854052433,0.04043243512455996,0.8193529041568264,0.8442395797092859,0.7514962344281825,CC(=O)OCc1c[n]c(N)c(C#N)[n]1,1
2060,0.5292695294013443,0.05594407382461769,0.9119246970431459,0.8444038380812064,0.778802373260871,Cc1cc(ccc1)Nc1ccc(NC)c2c1C(=O)c1ccccc1C2=O,0
240,0.5290352121957658,0.0870318468101095,0.8454227542647856,0.8444038255648223,0.7560880510558975,CC(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC,0
113,0.5333863829013024,0.040071429586982454,0.8797252071569477,0.8450652785705974,0.7841658272014116,C=CC(=O)OCC[n]1c(=O)[n](CCOC(=O)C=C)c(=O)[n](CCOC(=O)C=C)c1=O,0
1117,0.5295244070984579,0.03236905220275732,0.7799279342268414,0.844239227853764,0.7385444213298251,CCCCCCCCC(=O)N(CCO)CCO,1
2274,0.38251009886290976,0.5960540466445916,0.7890427310006121,0.3155119782567112,0.7231724059634729,Clc1ccc(cc1)OCOCC#CI,0
2580,0.3846226021053307,0.22493054497405962,0.7314184218492356,0.8444032557786123,0.7192206663385718,O=C(CBr)OCCOC(=O)CBr,0
2368,0.5327604530429508,0.20403387495778547,0.8380221857657397,0.8442392849950806,0.7664848324707934,N#Cc1ccccc1NC(=O)c1[s][n]c(Cl)c1Cl,0
759,0.3832928296496978,0.05081184116863352,0.8907095038014939,0.844238859269268,0.955136774176291,CC1(C)C(C)C(C)(C)C2CCCC(=O)C1=2,0
11,0.09304877129767686,0.22492918725532923,0.6439471700538358,0.035862452516574356,0.5120321964178712,BrCCCCBr,0
2931,0.5290245284415498,0.018676724045210202,0.6439471700538358,0.6921393315955445,0.5120321964178712,OCNCCO,1
1570,0.5297276479384361,0.03880468033800738,0.7336251309521541,0.8442387349685059,0.7378135471231365,CN(C)C(=O)C=C,0
1427,0.5607952426698612,0.2049586561205794,0.845286022197633,0.6957023862634508,0.7582031414297521,CCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
1500,0.38425362484546444,0.02309449249180412,0.6797461866305622,0.8442391054613305,0.7179508187642851,CCOC(C)=O,1
1189,0.03480613131449761,0.0349213350303087,0.7080704273916115,0.08982569308698987,0.5231529425266285,CCCCCCCCCCCCCCCCCCCCCC,1
1147,0.3841471594118233,0.9994802420971278,0.8317869808889312,0.8442395747996279,0.9501998713532624,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC,0
648,0.5327346477812047,0.041145465677441706,0.6903736904571114,0.6957013565126288,0.7153188952729964,CC(C=C)C#N,1
2247,0.5302575314033975,0.20498204067026077,0.8142774841480539,0.2424450583404751,0.7550084067586456,Clc1[n]c2ccccc2[s]1,0
2369,0.532735049758398,0.051099025065035775,0.7939132672310636,0.695709493555443,0.7510131746184592,N#Cc1ccccc1O,1
1485,0.530949623022801,0.051343685039769604,0.8523183011584615,0.8444040454738975,0.7546897701213389,CCOC(=O)CCN(c1cccc[n]1)C(=O)c1cc(N)c(cc1)NC,0
507,0.3843341876135602,0.05134875061853461,0.8590724872746678,0.8442395638327991,0.9525243834077152,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0
1541,0.5300053189010381,0.023916347685237427,0.799089567606983,0.09047118452116212,0.950187854634315,CC[N+](CC)(CC)CC,0
742,0.3813038935488975,0.05297222823554265,0.8445781776555259,0.6921582805948653,0.7593251628284914,CC(c1ccc(O)cc1O)c1ccccc1,0
2279,0.5297380412427155,0.0871327961283812,0.8324233118839715,0.12350914678519823,0.7407156180167699,Clc1cccc(c1)N1CCN(CCCCl)CC1,0
1814,0.38199525630596476,0.04959577182220137,0.7939132672310636,0.3152892978986207,0.7268044014464519,COc1cc(ccc1)OC,1
2327,0.5327352365607454,0.05285247447957725,0.8315304356468202,0.6957017669472709,0.7488129245885067,N#CC(c1ccccc1)c1ccccc1,0
1947,0.381488757361343,0.05922871347060249,0.9023646819432174,0.6923121511654259,0.9526049265446075,Cc1c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c(CC2CC(C(O)C(C2)C(C)(C)C)C(C)(C)C)c(C)c1Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
625,0.38165787084991454,0.027369774806363767,0.7147274373120511,0.3144446032897452,0.7168094581176356,CC(C)OC(C)C,0
842,0.3832924421883108,0.045670054855928954,0.8283739295197313,0.844238688431215,0.7521388199414254,CC1=CCC(C)C(C)C1=O,0
1479,0.3842525234359271,0.0386819173517996,0.7038691215554549,0.8442390423424138,0.7188573204211308,CCOC(=O)C=C,1
2290,0.9942767105596171,0.09319571058873338,0.7147274373120511,0.994673192282342,0.9492832493463869,FC(Cl)(Cl)Cl,0
2494,0.5590901476430363,0.030288116166475032,0.8126707718851579,0.38954452992883803,0.7408382699152897,Nc1c[n]([n][o+]1)N1CCOCC1,0
1834,0.5286332665564117,0.050413590973901634,0.7913175377868521,0.38947869856802275,0.7235343906307554,COc1ccc(CN)cc1,1
2952,0.5297383628434784,0.20815185027169292,0.8107920546770633,0.8454677428514945,0.9548184401573383,OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O,0
1883,0.5378172533889125,0.20850263048320805,0.8599666288510371,0.9946947767483221,0.9556188471830837,CS(=O)(=O)c1cc(c(cc1)C(O)=O)[N+]([O-])=O,0
1622,0.9973466850013839,0.20786277460226416,0.9560539422460944,0.9975182846575656,0.9939780493196999,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)C(F)(F)F,0
1244,0.5297183592566141,0.03287962298147257,0.7102333812026923,0.11079765530745198,0.7142960213997299,CCCCCCCCCCCCN(C)C,1
615,0.529211015128602,0.05543330035583849,0.9122306752914902,0.8444036816466345,0.7787975845217348,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,0
3123,0.5380998840601143,0.05009795317408161,0.8354260897874763,0.9948528770554081,0.7578144314138737,[O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O,0
2563,0.528810767915838,0.05733889129989056,0.8555895553936461,0.3897099019527247,0.7743744316884784,Nc1cccc2cccc(N)c12,0
1832,0.5327353946902949,0.050914031144409955,0.8238810234287121,0.6957018161665047,0.7517939747593136,COc1ccc(CC#N)cc1OC,1
1940,0.5607871762051722,0.20851285205869075,0.8709833388635666,0.8451403358319924,0.9556281911621695,Cc1c(C#N)c(NCCCOCCOc2ccccc2)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1Cl)S(C)(=O)=O,0
1462,0.5290243701628068,0.04943359551245269,0.7679607448629481,0.16518470436422486,0.7217549317837708,CCNc1ccccc1,0
2967,0.38601979687031385,0.20819692370941573,0.8893571285394429,0.8454679157467724,0.9560501135237053,OS(=O)(=O)c1cccc2c(cccc21)S(O)(=O)=O,0
1958,0.5381007243017524,0.0544876561337877,0.9114264768468306,0.9948531296304508,0.9528071403746629,Cc1c(cc2c(c1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O,0
2312,0.9954767997543397,0.020241022759184657,0.7773832130211163,0.9957544749089522,0.9506679021275806,FC(F)C(F)(F)F,0
512,0.38328584521447384,0.04527791963597533,0.731813109192967,0.8443212727010385,0.7220527854264008,CC(C)=CCC/C(/C)=C/C=O,1
225,0.5607807853932703,0.051133828616976906,0.8411415887162257,0.9946949472790343,0.7533446925950323,CC(=O)C(/N=N/c1ccc(cc1OC)[N+]([O-])=O)C(=O)Nc1ccccc1OC,0
2419,0.5286332226347765,0.022468850569413668,0.6603220506568478,0.8442421250116556,0.7179396955436558,NCC(O)=O,1
385,0.5295271754026318,0.03209425724609005,0.8394776264532194,0.8444030702236767,0.9495173803011432,CC(C)(C)OC(=O)N1CC(=O)C1,0
92,0.3817109686861544,0.05037697002185465,0.804352857619134,0.3145626138339751,0.7401185307504319,C1OC1c1ccccc1,1
1030,0.3846203424360968,0.05163014923233383,0.8262604892202512,0.8444043696426906,0.7426171246698772,CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,1
1708,0.560782020071934,0.2247744285784392,0.8486593708758982,0.9946950415042686,0.7642066653783519,COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Br)[N+]([O-])=O,0
3108,0.5378164248866089,0.08773257387793754,0.840878395927064,0.9946942388914088,0.7665254637993069,[O-][N+](=O)c1cc(Cl)cc(Cl)c1O,0
1630,0.5296167696353526,0.05820279936873296,0.850095788280088,0.20860770958082106,0.9495414583156107,CN(Cc1cccc2ccccc12)C/C=C/C#CC(C)(C)C,0
527,0.9942773347979865,0.053399363705299296,0.8756523444643514,0.9946923238360723,0.7625672414531351,CC(C)C(=O)C(C(C(=O)c1ccc(F)cc1)c1ccccc1)C(=O)Nc1ccccc1,0
127,0.5295138295853947,0.03931384700223317,0.7412843120626684,0.24421351660302562,0.7161034227497838,C=CCN(CC=C)CC=C,0
1704,0.38465652228231617,0.029366811848880958,0.7367048952857865,0.8444031639586935,0.719421313713308,COC(=O)CCC(=O)OC,1
2972,0.38059904227812513,0.9995293909252301,0.8899341326973828,0.6918930853127059,0.9534897971398523,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
2243,0.27711292347785754,0.32067321290209366,0.7840535964297177,0.12802725994823297,0.7392793567882662,ClP(Cl)c1ccccc1,0
2502,0.5286356857037671,0.08701362322397499,0.7773832130211159,0.38953821786148857,0.7259847540257781,Nc1cc(Cl)ccc1,0
2989,0.38112142351182143,0.052381725545943,0.8616547275365218,0.6919975577985762,0.7682325589693833,Oc1c(cccc1C1CCCCC1)C1CCCCC1,0
621,0.5299351655016311,0.32184613087435626,0.7831026992313664,0.8443197184271691,0.9520009110926713,CC(C)OC(=O)NP(N)(N)=O,0
2371,0.533614294311779,0.08738566558809924,0.8009177004366984,0.3900785723955382,0.7288713194415812,N/C(/Nc1ccc(Cl)cc1)=N\C(\N)=N\CCCCCC/N=C(\N)/N=C(\N)/Nc1ccc(Cl)cc1,0
1780,0.38232826116608676,0.32852061391266424,0.7632499989519741,0.31537793067397013,0.9522173075995256,COP(=S)(Cl)OC,0
1246,0.5295993816178379,0.03317634088393023,0.7535376841987025,0.3896453191270055,0.7161077481654002,CCCCCCCCCCCCN(CCCN)CCCN,1
1942,0.5607922142772885,0.05302711614881728,0.8705753439846597,0.9946951717635983,0.7745977194879133,Cc1c(C#N)c(NCCO)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1C#N)[N+]([O-])=O,0
82,0.5297495572819213,0.023748877740666696,0.8229284651304064,0.09607342584091952,0.7171300183577392,C1CN2CCN1CC2,0
2111,0.5378160927275597,0.05097231955591308,0.8237376475388086,0.9946942183273688,0.7575466554354695,Cc1ccc(O)cc1[N+]([O-])=O,0
1765,0.5295286807687765,0.08637764120100966,0.8596633315039215,0.8442390229653247,0.7690203733242806,COCN(C(=O)CCl)c1c(CC)cccc1CC,0
955,0.39724013567568583,0.033790156642167335,0.7766771972962088,0.8442396799873362,0.9495133204905278,CCC(COC(=O)OOC(C)(C)C)CCCC,1
549,0.38428758463322055,0.03810531765071962,0.8386267903968253,0.8442393824208181,0.7459081488884711,CC(C)C1CCC(C)CC1OC(=O)C(C)O,1
2000,0.053462974959702425,0.05363993037361897,0.8262742779767992,0.12817615025520343,0.7515511821155086,Cc1cc(Cc2ccccc2)c(C)cc1,0
1058,0.38329316910216793,0.03233285773349037,0.6968077282377033,0.8442387825610347,0.7179520830122254,CCCCCC(C)=O,1
1172,0.3811158403404078,0.03719657609047511,0.748152895052882,0.6919812133501896,0.716102382557726,CCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC,1
2729,0.3854973126950183,0.20775668260078894,0.8486564372505583,0.8451380073747576,0.9558412411128961,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0
552,0.036760538640700835,0.036882211187654224,0.7840535964297177,0.09142286223813598,0.7363404186732568,CC(C)C1CCCCC1,0
3053,0.5607733467333493,0.05742350318451278,0.8613030242498223,0.6919977214324189,0.7714661203364179,Oc1ccc2ccccc2c1/N=N/c1ccccc1,0
2081,0.5378170792143688,0.3278398444526159,0.8421332466557604,0.9946943472988776,0.9524482789070023,Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,0
2981,0.38112227033075463,0.09072541616981883,0.8627523362794598,0.6919972798596874,0.7820922596292341,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
900,0.3846631464723358,0.04389081756680546,0.7939132672310636,0.8444037093033936,0.7503075876849818,CC=C(C(=O)OC)C(=O)OC,1
142,0.5295254775177236,0.035662470085039755,0.7761212957573891,0.8442387474974,0.738551637538487,C=CN1CCCCCC1=O,1
2699,0.38465446794112745,0.01937947286170677,0.6903736904571112,0.8444863522990047,0.5195421946029506,O=COCCOCCOC=O,1
2095,0.38112069250510894,0.05191957775329015,0.8229284651304064,0.6919973300970527,0.7569719657639468,Cc1ccc(C(C)C)c(O)c1,0
1277,0.3842758237929558,0.05067017433087084,0.8003492910184883,0.8442426078302621,0.7236483237776177,CCCCCCCCCc1ccc(cc1)OCC(O)=O,0
2923,0.3819689952672003,0.04934380311529152,0.7712253285336012,0.6919805683135917,0.7217575498586941,OCCOCCOc1ccccc1,1
3056,0.5302712416311128,0.04548279201993427,0.7838869961866185,0.8442404175898037,0.752367261005993,Oc1ccc[nH]c1=O,0
2656,0.5297234131504851,0.02349043697133779,0.734546904552529,0.8444032192293323,0.721532682058778,O=C1NCC(=O)N1,1
418,0.3813022573305367,0.20174392554760345,0.8742153317820697,0.6921583331726097,0.9511051048740994,CC(C)(C)c1cc(cc(C)c1O)Sc1cc(C)c(O)c(c1)C(C)(C)C,0
1037,0.5286333959164375,0.03345429261334393,0.7439863356610483,0.3894785822744422,0.716092311068398,CCCCC(COCCCN)CC,1
1133,0.5291013019617536,0.033204052131243667,0.7328114991042154,0.8442390834719147,0.7188370140042878,CCCCCCCCCCCC(=O)NCCCN,1
228,0.38475613006768494,0.035162079137539326,0.8014586695685023,0.8445676071512183,0.7472878741759368,CC(=O)C(CC(=O)OC)C(=O)OC,1
1113,0.38425418240119047,0.03320648777586571,0.7629248602054751,0.8442391376382683,0.7205062857614679,CCCCCCCC1CCC(=O)O1,1
2324,0.05686810698327127,0.5960521620357264,0.8402925854613678,0.1271093916801744,0.7654490148963703,Ic1cccc2ccccc21,1
478,0.3983682247992997,0.05068744665957198,0.8274701742865705,0.6923055359129832,0.9509302446337532,CC(C)(OO)c1ccccc1,0
1099,0.3850165702177222,0.04503424438863196,0.7843895675590913,0.8445722775156237,0.7209334600984401,CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC,1
2021,0.5315329949451146,0.0411358759890586,0.8177359608420409,0.691997702195813,0.7411308872034986,Cc1cc(O)[n]c([n]1)C(C)C,0
1712,0.9942773342790474,0.08769925279491225,0.8522660140887689,0.9946917055139308,0.7740499655174033,COC(=O)COc1[n]c(F)c(Cl)c(N)c1Cl,0
575,0.381119509915421,0.04115889448682325,0.7804536566749256,0.6919602153271178,0.9497473720292394,CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C,1
2486,0.52863741458484,0.2247734322363235,0.9140086259836818,0.8444041577636043,0.7810346438500044,Nc1c2c(c(O)cc1Oc1ccc(Br)cc1)C(=O)c1ccccc1C2=O,0
2887,0.3813265091216076,0.08636109307150025,0.6903736904571112,0.6921406795329755,0.7151786055267791,OCC(O)CCl,1
869,0.3816555258795029,0.05046398595049828,0.8237713114370601,0.3144961993049039,0.7400906234001849,CC1CC(OCC1)c1ccccc1,0
3045,0.5297252043114522,0.05070670100204133,0.8339291881004662,0.8444039611942831,0.7484182080568506,Oc1ccc(cc1)C1NC(=O)NC1=O,0
2149,0.5316546540694902,0.051795141128784195,0.8332380206121849,0.8442393458386817,0.7520662776992953,Cc1ccc(cc1NC(N)=N)C(=O)OC,0
3172,0.5629016160474967,0.05076907347482068,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
880,0.3811149009995338,0.05205649306295368,0.8546979527967469,0.6919808879562831,0.9509926168612813,CC1CCCC(C)(C)C=1/C=C/C(/C)=C/C=C/C(/C)=C/CO,1
3036,0.5611194168664602,0.05780049959361577,0.867508834835813,0.6919981526169335,0.7720369114828067,Oc1ccc(cc1)/N=N/c1ccc(/N=N/c2ccccc2)c2ccccc12,0
2940,0.997558916205949,0.322009812171315,0.9541951625209283,0.9977118162438492,0.9942394939713011,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2463,0.5337292523334112,0.023742185892426715,0.799089567606983,0.3899066337698823,0.7306881852934718,Nc1[n]c(N)[n]c(N)[n]1,0
750,0.38423623521776884,0.04447008138679959,0.712286280751587,0.8442425901012052,0.7179578507260027,CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O,1
877,0.3811190157004871,0.044798785133774055,0.826037796866572,0.6919598581233213,0.9506750126803218,CC1CCC(CC=1)C(C)(C)O,1
1616,0.5607951446521344,0.20495839773909258,0.8452684582577348,0.6957023445912625,0.7581989174694281,CN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
417,0.3842564622888003,0.05369713293085354,0.8816681265484172,0.8442427052935284,0.951107887819662,CC(C)(C)c1cc(cc(C(O)=O)c1O)C(C)(C)C,0
2668,0.3856347984207744,0.22298573456861676,0.838852913956386,0.8447545853376754,0.9502147222752528,O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,1
570,0.3842341424925233,0.03250430967122303,0.7147274373120511,0.8442421624330929,0.7192147827242851,CC(C)CC(O)=O,1
3129,0.9952322592346428,0.08702066274871989,0.8586690494801591,0.995601108815525,0.950740402444639,[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F,0
580,0.5290326803464058,0.034089976380850595,0.7374361306731765,0.8444058289294116,0.7190306387164154,CC(C)CCCCCC(=O)NCCCCCC(O)=O,1
1682,0.5302851149912771,0.055452278857435866,0.9107733495123934,0.8444039317230363,0.9497444837344332,CNc1ccc(NCCC[N+](C)(C)CCC)c2c1C(=O)c1ccccc1C2=O,0
2141,0.38310366510804217,0.05390513856603629,0.8880422157463241,0.6921428538614388,0.7537997995400207,Cc1ccc(cc1C)C1OCC2OC(OC(C2O1)C(O)CO)c1cc(C)c(C)cc1,0
176,0.3842530599900438,0.042586552619086226,0.7528664876490259,0.8442390989014905,0.7394896856179162,CC(=C)C(=O)OCC(C)C,1
2763,0.9970164298789173,0.03475676560681845,0.9464367157061682,0.9972067891144587,0.9921258504965341,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2993,0.3811204137841142,0.22477034561582737,0.7773832130211159,0.6919972643098613,0.7259847540257781,Oc1cc(Br)ccc1,0
32,0.5295168130187418,0.049522009469363026,0.828105441345067,0.3147473259724526,0.7402352714712473,C(C1CO1)N(CC1CO1)c1ccccc1,0
2138,0.5285198967167579,0.2080463174901997,0.826037796866572,0.845138053162148,0.9556164404839569,Cc1ccc(cc1)S(N)(=O)=O,0
100,0.9966940761557495,0.08708895270614703,0.9371929763187897,0.9969031711198544,0.990811930381103,C=C(Cl)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2793,0.5295344329954466,0.05184618843699057,0.8454889703458154,0.8445700900346134,0.7669331677698319,OC(=O)CCCCCN1C(=O)c2ccccc2C1=O,1
1063,0.38112156314526624,0.0508032972500701,0.7913249858332091,0.691997807049015,0.7264306463702003,CCCCCC/C=C/CCCCCCCc1cccc(O)c1,1
2292,0.9950988029181613,0.22504310492508883,0.8229284651304061,0.9954167076706928,0.97193561082925,FC(F)(Br)C(F)(F)Br,0
2194,0.5378157777111574,0.050715783294704275,0.8102092561173379,0.9946941376566956,0.75719423222426,Cc1ccccc1[N+]([O-])=O,0
2529,0.5288098379426467,0.0525914438903734,0.8131426193340504,0.38970801965060886,0.7254291318325046,Nc1ccc(Cc2ccc(N)cc2)cc1,0
2676,0.5290286464907261,0.20829531464646256,0.9038853803292378,0.8452626494488173,0.9569774911932499,O=C1c2cccc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2C(=O)c2ccccc12,0
2600,0.38466579119271227,0.051571622915770665,0.796048557323768,0.8444042473468376,0.7419482679384168,O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1,1
3033,0.38552695637099044,0.2079056417342907,0.8772650892880871,0.8451425280564078,0.9556494087965911,Oc1ccc(c2ccccc12)S(O)(=O)=O,0
93,0.383351725998645,0.007490166321828917,0.7147274373120511,0.31636835929654605,0.5207265915265855,C1OCOCO1,0
728,0.5300533529969185,0.027409140126024245,0.7679607448629484,0.691966568697308,0.7180343168682055,CC(O)CN(CCCN(C)C)CCCN(C)C,0
856,0.38329221117809764,0.04618456223369155,0.8315304356468202,0.8442386720183548,0.9497687984939426,CC1CC(=O)CC(C)(C)C=1,1
1647,0.9952334981884801,0.20174489211600855,0.8940340950114242,0.9955198404015428,0.9507127033702212,CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,0
42,0.5301280321230104,0.05373644092762814,0.8201299786797516,0.130868203521005,0.7251280303775375,C(c1ccccc1)N1CCN(Cc2ccccc2)CCN(Cc2ccccc2)CCN(Cc2ccccc2)CC1,0
964,0.3842338302128616,0.026767537082003134,0.6603220506568478,0.8442420987370964,0.7179396955436558,CCC(O)=O,1
1646,0.52996365056954,0.20174469753338292,0.8880903107763063,0.1257743148561263,0.7638650422223104,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,0
311,0.5611277450401881,0.207887095838322,0.8839477274193323,0.8451954401697861,0.9569464709738418,CC(=O)OCCN(C)S(=O)(=O)c1cc2ccc(O)c(/N=N/c3ccc(cc3)/N=N/c3ccccc3)c2cc1,0
2704,0.383477384549221,0.051328305423349874,0.7913175377868524,0.8444857258215368,0.7235728760472193,O=Cc1ccc(cc1)C=O,1
1465,0.384615261524448,0.04072502505459824,0.7451323684128511,0.8444034102328031,0.7197317470226747,CCOC(=O)/C=C/C(=O)OCC,1
1034,0.38425454478283116,0.033439894996004305,0.7499424558022227,0.8442392934362093,0.7181253173023391,CCCCC(COC(C)=O)CC,1
2400,0.5286352809176966,0.030519742592903132,0.7822338223275417,0.6922988857337187,0.9499623058832706,NC(CO)(CO)CO,1
2934,0.3832333801741954,0.20460313162932642,0.6603220506568478,0.8440064266379457,0.7179396955436558,OCS(O)=O,1
2524,0.5302721760038676,0.04486042072318097,0.7508222412764073,0.3895383096422268,0.7209092310151618,Nc1cc[n]cc1,0
2843,0.3842353280600359,0.08704102650668111,0.8102092561173374,0.8442423008499351,0.7571942322242586,OC(=O)c1ccccc1Cl,0
1221,0.3846261195002816,0.20167563989741216,0.7431713780976837,0.8444054508888588,0.7192679384133559,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC,1
1382,0.3845638481360778,0.9994482342677447,0.8392435211055449,0.8444048312764139,0.9502065539756877,CCCC[Sn](CCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,0
2096,0.381120667327393,0.052818768410223926,0.8283739295197313,0.6919972350977825,0.769581985909391,Cc1ccc(C)c(O)c1C,0
763,0.38329243975320804,0.04418061560942005,0.8862432765949236,0.844238676714989,0.9733175458239604,CC1(C)C2CC(=O)C1(C)CC2,1
3168,0.5302511296926862,0.04226709840419707,0.6464770402217779,0.17449948503344084,0.5441273779819337,c1ccc[nH]1,1
2205,0.279188448333227,0.0935420228817676,0.8663115405967835,0.12245644344694764,0.950707418519399,ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
872,0.9942768960483162,0.05029992408867495,0.942542673859122,0.9946773766373835,0.9527877435262481,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,0
2920,0.38182469398735597,0.01924264427366762,0.6603220506568479,0.6921393682181921,0.5146261173731113,OCCOCCO,1
1800,0.5286362908404683,0.08702660277964758,0.8341585820410516,0.3895387233501816,0.7558173260780233,COc1cc(Cl)c(cc1N)OC,0
3000,0.38112112537194465,0.08755704531240738,0.8025770095358827,0.6919972406593523,0.7510724973590714,Oc1cc(Cl)ccc1Cl,0
1482,0.38462023875097007,0.027987416758815387,0.7508222412764075,0.8444036277425608,0.7213352353341095,CCOC(=O)CC(=O)OCC,1
1265,0.05027265895941846,0.0504390548470639,0.7713542414876724,0.12809303010731207,0.7217603651931055,CCCCCCCCCCCCc1ccccc1,1
3183,0.048871338960184474,0.04903309666298422,0.7147274373120511,0.13179431127275196,0.5443637495622906,c1ccccc1,1
2991,0.3811215706368709,0.0878196992810848,0.8668509795699438,0.6919973561120126,0.7756982182741575,Oc1c2ccccc2c(Cl)cc1Cl,0
1944,0.5607850874723059,0.05578992081895762,0.9033512567012069,0.8444050051836818,0.7763021688089407,Cc1c(C#N)c(NCCOC)[n]c(NCCOC)c1/N=N/c1cccc2c1C(=O)c1ccccc1C2=O,0
1411,0.05016527623530309,0.050331316700264195,0.7679607448629481,0.12807999093130099,0.7217549317837708,CCCc1ccccc1,1
867,0.5288078905358149,0.039218045547957936,0.832146241239966,0.38960013068584887,0.737271944547232,CC1CC(CC2CC(C)C(N)CC2)CCC1N,0
1974,0.5607812129371785,0.2247773316260584,0.8571222980325492,0.8451390075485874,0.9544747710447894,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CCC)CCC)c(Br)c1,0
2080,0.385525740175797,0.05354428051655613,0.8427062723886808,0.8447360225376159,0.7519224025954326,Cc1cc(ccc1OC(=O)c1ccc(cc1)OCCCOC(=O)C=C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C,0
2501,0.5286358067689547,0.08772140859471395,0.799089567606983,0.3895382583583402,0.7306881852934718,Nc1cc(Cl)cc(Cl)c1,0
1552,0.05121675574175599,0.05138627646556032,0.7913175377868521,0.12151973591018769,0.7235343906307554,CCc1ccc(CC)cc1,0
3094,0.0568542359471258,0.20068395073305434,0.8402925854613678,0.1271147121217586,0.7654490148963703,Sc1cccc2ccccc21,0
1840,0.5286343542627643,0.05064643694082377,0.8043809153280221,0.38943527192924576,0.7393926149025664,COc1ccc(cc1)C(C)N,0
2127,0.3817996637385179,0.050571634727132386,0.7840535964297177,0.3150871279830163,0.7231588383561469,Cc1ccc(cc1)OC,1
2602,0.531949173173794,0.051960146204823476,0.815688047470311,0.844404373072041,0.7420514801828857,"O=C(ON=C1C=CC(C=C1)=NOC(=O)c1ccccc1)c1ccccc1 |c:3,t:10|",0
334,0.3833175954586161,0.08738331152421275,0.8363466444725093,0.8442391750724323,0.7575239968955185,CC(=O)c1ccc(cc1Cl)Oc1ccc(Cl)cc1,0
977,0.0927920041875645,0.2247386918101666,0.5782266431315041,0.08956244614793527,0.4990038092811717,CCCBr,1
3113,0.5378168970877648,0.20790511866783662,0.8536782115812441,0.9946945765341015,0.9556470316113419,[O-][N+](=O)c1cc(c(Cl)cc1)S(O)(=O)=O,0
463,0.5286350877747186,0.031721471420241565,0.7412843120626681,0.6919802583922954,0.9495100052144637,CC(C)(N)CO,0
1833,0.38203541454782197,0.051018461379717106,0.8238810234287121,0.31534783084735996,0.7517938086477163,COc1ccc(CC=C)cc1OC,1
2169,0.051515302273320795,0.051685811146869376,0.8015088924068291,0.12350437178010407,0.7400443941732904,Cc1cccc(c1)C(C)C,0
2706,0.530252920691165,0.04518585606707198,0.7632499989519741,0.8443211486884958,0.7217796366011149,O=Cc1cccc[n]1,0
1520,0.5378172096494231,0.3280745804983843,0.8564478670115748,0.9946944490135938,0.9536190902831405,CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1,0
2267,0.3819462270013809,0.08914321275276677,0.8815204503940605,0.3150395264408006,0.7581764857372348,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,0
2187,0.5290349845045621,0.0577388641295446,0.8631660909623705,0.8442393762189457,0.7606931958377705,Cc1ccccc1NC(=O)c1cc2ccccc2cc1O,0
377,0.5305228102482911,0.20650529944780832,0.8465998651704423,0.24268606580723304,0.9506799540057658,CC(C)(C)N(Sc1[n]c2ccccc2[s]1)Sc1[n]c2ccccc2[s]1,0
1694,0.5286344695448508,0.02737226507472179,0.7487820502372214,0.8442391379275844,0.7381568791466985,COC(=O)C(N)CO,1
3023,0.38330136888053623,0.05054639530491978,0.7840535964297174,0.844321305960434,0.7231820175331374,Oc1ccc(C=O)cc1,1
609,0.5295166780406388,0.035067058556000785,0.852665811667299,0.6919662555676653,0.7524647809309256,CC(C)N1C2CC(O)CC1CC2,0
2766,0.9964333148382103,0.028972835723716783,0.9059965311239906,0.9966532712443483,0.9815892666239223,OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,0
2287,0.27682437026900564,0.08848895810778235,0.7838869961866185,0.12547020885692903,0.7506133532833198,Clc1ccccc1Cl,0
1191,0.5286453679879246,0.0350573613488665,0.7130612426898225,0.8442398497693839,0.7179593204200204,CCCCCCCCCCCCCCCCCCCCCC(N)=O,0
674,0.3832861034541879,0.046464209977517434,0.8653771488257985,0.8443213147304325,0.9509297882491253,CC(CCC=O)C1C(C)=CCCC1(C)C,1
1994,0.051284385176939784,0.051454129745275023,0.7773832130211159,0.12375983027067525,0.7259847540257781,Cc1cc(C)ccc1,1
2051,0.5327351706294947,0.053054337950243,0.8292017113544699,0.6957094862519052,0.7635630980274176,Cc1cc(cc(C)c1O)C#N,0
338,0.532735600957003,0.053488394563064645,0.8403857909600495,0.8442391783581462,0.750616336373568,CC(C#N)c1cc(ccc1)C(=O)c1ccccc1,1
480,0.38429535329972975,0.08701862141839184,0.8329210067089842,0.8442392578621629,0.9509285632049534,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC,0
2835,0.3842353081589338,0.08701829181576709,0.8015088924068292,0.8442423011858631,0.7415013020806617,OC(=O)c1cccc(Cl)c1,0
2666,0.3851665192496365,0.018714650137078015,0.7103878615003509,0.8442393036203459,0.7188356057164633,O=C1OCCO1,1
1885,0.38550504476809166,0.20811606919399245,0.7147274373120511,0.8451417818750013,0.9542419859520613,CS(O)(=O)=O,1
2667,0.3842533025805439,0.05148289837522324,0.8223251037104965,0.8442390933600157,0.7576388583574902,O=C1OCc2ccccc21,1
2714,0.535906727704103,0.05093527577954238,0.8107234854625003,0.8446533708768063,0.7250531726709776,O=Nc1ccc(cc1)Nc1ccccc1,0
2691,0.5309255023000499,0.05495425266236559,0.8653331026235013,0.844806730943708,0.7555463397192173,O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O,0
1817,0.5611411451061059,0.20881082933278416,0.9044989740054659,0.846133898583499,0.9568598148945038,COc1cc(ccc1/N=N/c1c(cc2cc(cc(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1cc(OC)c(cc1)/N=N/c1c(cc2cc(cc(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O,0
1876,0.5286347476292232,0.3221648578663206,0.7773832130211165,0.8443230209117705,0.9519966044858956,CP(O)(=O)CCC(N)C(O)=O,1
3098,0.5378140701434271,0.03055742357824276,0.7147274373120511,0.9946943432680424,0.7183237093674038,[O-][N+](=O)CCCCCC(O)=O,1
1553,0.38112046711220593,0.0505788907899653,0.7840535964297174,0.6919973101844956,0.7231588383561469,CCc1ccc(O)cc1,1
835,0.3849833499557711,0.046388810276229486,0.8715873014794,0.8444039153747491,0.952343326941501,CC12CCCC=C1C(=O)OC2=O,0
1984,0.3832859322011193,0.05349057963622722,0.8315304356468202,0.8443212328433793,0.7638770502333904,Cc1cc(C)c(C=O)c(C)c1,0
1751,0.5297656987541384,0.5964020033603441,0.8963722558488122,0.8445705329461699,0.7852073043473516,COCC(=O)Nc1c(I)c(c(I)c(c1I)C(=O)N(C)CC(O)CO)C(=O)NCC(O)CO,0
38,0.38165980168004676,0.057226793436127854,0.8401632728823463,0.3146351886518943,0.754306639508152,C(Oc1cc2ccccc2cc1)c1ccccc1,0
917,0.3833133546516745,0.08663169491509648,0.7939132672310636,0.8442386703100107,0.9509177329533771,CCC(C)(C)C(=O)Cl,0
3178,0.5290270507937596,0.05734532487921745,0.8523956987905112,0.16563870437661718,0.7656702674048552,c1cccc2c(cccc21)Nc1ccccc1,0
2595,0.5290371234831754,0.2017435955481029,0.8308853669006486,0.8442396571760569,0.7515704632339438,O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1,0
2340,0.5329453434727016,0.03268315942445865,0.6797461866305619,0.6958802141440634,0.5200290483661527,N#CCCNCCC#N,0
1262,0.5286362451683013,0.05079779999868017,0.7890919899136445,0.38953906366788693,0.7231770338010632,CCCCCCCCCCCCc1ccc(N)cc1,1
1959,0.38485995520770855,0.32139160122121707,0.8648109018673849,0.8439874901595668,0.9524639907115476,Cc1c(cccc1C)OP(=O)(Oc1cc(C)cc(C)c1)Oc1ccc(C)cc1C,0
1464,0.3846168486667385,0.0870460175802133,0.7773832130211163,0.8444034389198549,0.7417384183851935,CCOC(=O)/C(/Cl)=C/C(=O)OCC,0
736,0.38173438864888265,0.04934273879529649,0.7742122448034584,0.691966378966045,0.7218031075123443,CC(O)COc1ccccc1,1
1865,0.381799572596877,0.049317277657177305,0.7632499989519741,0.3150870201893079,0.7217441517833104,COc1ccccc1,1
1126,0.3832857280820017,0.0323578594463696,0.6903736904571112,0.8443211773112647,0.519322469174555,CCCCCCCCCC=O,1
3146,0.5378164301518593,0.05073124594767203,0.8300115097161912,0.9946943893270943,0.7615788712177642,[O-][N+](=O)c1ccccc1C(O)=O,1
1639,0.530483696610129,0.05765473220307843,0.9793292224537193,0.8445730659942321,0.9585969795976383,CN1C2C3(CCN4CC=CC(CC)(C34)C(OC(C)=O)C2(O)C(=O)OC)c2cc(c(cc12)OC)C1(CC2CC(O)(CN(C2)CCc2c1[nH]c1ccccc21)CC)C(=O)OC,0
1134,0.5303410252271199,0.033285143823688856,0.7624407654295936,0.8442391588531983,0.9495137824396696,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C,1
1526,0.3833286018007058,0.05081353206731898,0.8181935290823132,0.8443214186997916,0.7514523073441115,CCOc1cc(C=O)ccc1O,1
498,0.5288123581892132,0.05481630838095253,0.8689188060449847,0.38971234451403347,0.9521138338976184,CC(C)(c1ccc(cc1)Oc1ccc(N)cc1)c1ccc(cc1)Oc1ccc(N)cc1,0
2427,0.5286336640303486,0.03298303936246988,0.7102333812026923,0.8442424327697606,0.7179552166877454,NCCCCCCCCCCCC(O)=O,1
55,0.5381027847664526,0.05171232965039552,0.8729557031270694,0.9948537562925561,0.7691894060949913,C/C=C\C(=O)Oc1c(cc(cc1C(C)CCCCCC)[N+]([O-])=O)[N+]([O-])=O,0
259,0.38330888842380206,0.03024197578855642,0.6797461866305621,0.8442388566739372,0.7179508187642842,CC(=O)CCO,1
612,0.530623476645153,0.026436086493061617,0.6603220506568478,0.6920963993389498,0.7142801443688659,CC(C)NO,0
891,0.3846841671027881,0.02915110978058133,0.8229284651304061,0.8444031630291065,0.7407790481752244,CC1OC(=O)C(C)OC1=O,0
1823,0.5387233759527721,0.055574312143630566,0.8694831214027718,0.9951738199774467,0.7605261794741102,COc1cc(ccc1Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)-c1cc(OC)c(cc1)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
1533,0.5309302814652641,0.0507488460566457,0.8200760668029999,0.5421662429734768,0.7574477626475166,CCOc1ccccc1C(N)=N,0
890,0.5295783214322412,0.20167735418179017,0.9112499234361985,0.8444055362217315,0.7728322590492028,CC1CSC2C(N)C(=O)N2C=1C(O)=O,1
2787,0.38458051687065,0.03315362517086812,0.7147274373120512,0.8444080856250997,0.718327988278178,OC(=O)CCCCCCCCCCC(O)=O,1
1656,0.5327447986404592,0.03271461955561622,0.7038691215554551,0.8442388866283059,0.7188221189498749,CNC(=O)CC#N,0
2020,0.560788785595697,0.20885101394329708,0.897355471539378,0.8461288359610863,0.9564329494470136,Cc1cc(Nc2[n]c([n]c([n]2)SCCCS(O)(=O)=O)SCCCS(O)(=O)=O)c(cc1/N=N/c1cc2c(cccc2c(c1)S(O)(=O)=O)S(O)(=O)=O)OC,0
232,0.3835282487724516,0.0516787976914852,0.9364909243817754,0.8444039941161992,0.9734368534085887,CC(=O)C1(O)CCC2C3C=CC4=CC(=O)C=CC4(C)C3CCC12C,1
3131,0.5378242999508775,0.05603578508185286,0.9230494355482596,0.9946950272879467,0.7828172802228753,[O-][N+](=O)c1ccc(O)c2c1C(=O)c1c(C2=O)c(O)ccc1Nc1ccccc1,0
354,0.38329366518455865,0.054698135656152225,0.8827353329691264,0.8442391466810193,0.9511109386453248,CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)=Cc1ccccc1,0
15,0.09720021772317433,0.2260842774530627,0.8627523362794598,0.08351300421786359,0.7820922596292341,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0
1284,0.529514723058206,0.034078123510189795,0.757704435413419,0.0945329782476946,0.7161098388951869,CCCCCCCCN(CCCCCCCC)CCCCCCCC,0
826,0.3833090657778553,0.04810924488245977,0.9256341363851552,0.8442392169828716,0.952730145208166,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O,1
2899,0.3812909548873713,0.02985954514917749,0.6716240987153574,0.6921393740517711,0.5163127876366326,OCCCCCCO,1
31,0.5295174826354536,0.04982557105942009,0.8373173668983941,0.3151592973484726,0.7403687451493709,C(C1CO1)N(CC1CO1)c1ccc(cc1)OCC1CO1,0
2062,0.5291364647445254,0.05059737813303239,0.798120891971273,0.8442392815693003,0.7269435912337657,Cc1cc(ccc1)OC(=O)NC,0
2764,0.9965040942219048,0.02861649894059637,0.9012398150602025,0.9967278711990653,0.9815541082887709,OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
222,0.5611324913895239,0.08747367043540516,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
2682,0.5307229352965086,0.03809836895503926,0.8192404277822304,0.8446389728831996,0.7192027432677522,O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1,0
2496,0.5288106591713948,0.05294237129885293,0.8396258114394423,0.6921579547206822,0.7531915794448132,Nc1cc(Cc2cc(N)ccc2O)c(O)cc1,0
1054,0.3832923593506212,0.03387566191934105,0.7297649316130721,0.8442387250148848,0.7188341102578217,CCCCCC(=O)CCCCC,1
2685,0.9952324361755069,0.20788785158944956,0.871753507364397,0.9955202001361994,0.9559673429613113,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F,0
1249,0.3846220115564014,0.20167293008773968,0.7431530769689635,0.8444046994222885,0.7192556770891343,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,1
1531,0.5290352567782768,0.057707313399755156,0.8623756878607618,0.844239457004718,0.7605457558997477,CCOc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O,0
1852,0.38199375322969376,0.08702470356170322,0.8154480320266533,0.3152831679933198,0.7514398633363715,COc1ccc(cc1Cl)OC,0
2215,0.2765349896971898,0.08685083759563816,0.8899341326973828,0.12987843277300418,0.9534897971398523,ClC(c1ccccc1)(c1ccccc1)c1ccccc1,0
2191,0.3828706611120496,0.3188970749799231,0.8368910089651846,0.31568977082353045,0.7526418053078022,Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C,1
2219,0.2783241211950678,0.09205354352246947,0.9342620900179216,0.11806416518586063,0.9830035418766031,ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl,0
2415,0.5318920139383851,0.05340567715716932,0.8706936831223528,0.3895485249421171,0.7653819272831153,NC1=NCC2c3ccccc3Cc3ccccc3N12,0
2438,0.5296559967228935,0.02251798069152683,0.7679607448629481,0.3894780291183272,0.716102416309551,NCCN1CCNCC1,0
3091,0.5302551807595655,0.20591789991763682,0.8142774841480539,0.2424441885339114,0.7550084067586456,Sc1[n]c2ccccc2[s]1,0
477,0.5305271758330687,0.08705376354063754,0.8501791243733008,0.84467496011089,0.9509304289603621,CC(C)(OC(=O)c1cc(ccc1Cl)N=C=O)C(=O)OCC=C,0
2678,0.38348845853750557,0.08886787716909034,0.8800910169721599,0.8444029863433415,0.7739170866431052,O=C1c2ccccc2C(=O)C(Cl)=C1Cl,0
182,0.3842530350890798,0.04257631383220434,0.7463975514599532,0.8442390966447715,0.7394774566503229,CC(=C)C(=O)OCCCC,1
1311,0.38427513638868893,0.05071167252761333,0.8180224650158304,0.8442394219071783,0.7573199966952294,CCCCCCOC(=O)c1ccccc1O,1
692,0.5327351356959515,0.050771487622920386,0.8169715613326036,0.695701644598352,0.9499944301746357,CC(Cc1ccccc1)(C=C)C#N,0
1437,0.9973471600609574,0.20786229923527394,0.9563059494145212,0.9975187080633092,0.9939795960961605,CCN(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)C(F)(F)F,0
2461,0.5534605844172176,0.019241879677642626,0.7103878615003509,0.38954533371024613,0.7209332760645926,Nc1[nH][n]c[n]1,0
1211,0.38111513605910297,0.03527011069717839,0.7095162695810338,0.6919809200843252,0.5239683405887187,CCCCCCCCCCCCCCCCCCCCCCCCO,1
1059,0.3851596711122598,0.03546416911570477,0.7733357285769296,0.8442398723511575,0.7191226749577747,CCCCCC(COC(=O)OCC(CCC)CCCCC)CCC,1
995,0.3811210578921669,0.05099910873927099,0.8306200409290734,0.691997570060198,0.7400928705650297,CCCC1CCC(CC1)c1ccc(O)cc1,0
1040,0.3840986369381114,0.32175368138127497,0.8090807244538178,0.8439891226040512,0.9522263778290659,CCCCC(CP(O)(=O)OCC(CCCC)CC)CC,0
1095,0.5296273253917354,0.20787404889071676,0.7856374011279744,0.8451987277785618,0.9544676133694747,CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCS(O)(=O)=O,1
758,0.5302309761104151,0.03346471971529913,0.8571416939350018,0.8444039356108066,0.9521019706512137,CC1(C)C(=O)N(CO)C(=O)N1CO,1
1717,0.5309078570760062,0.03783326913918944,0.8154480320266532,0.8442391745196005,0.7573133252500278,COC(=O)c1[n]cc[n]c1N,0
436,0.38112156465973657,0.05534051481938751,0.8653862397696893,0.6919977471881786,0.9510815056370199,CC(C)(C)c1ccc(cc1)-c1cc(c(O)cc1)C(C)(C)C,0
572,0.039249750104058734,0.03937966161349432,0.6797461866305621,0.24377990178423967,0.7142925524805446,CC(C)CC=C,0
1100,0.38432391216707007,0.041341114383854904,0.8113529193000797,0.8442400310628639,0.9501927319315023,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(CO)CO,1
1933,0.5379597922993513,0.03420614702697833,0.8178674420643953,0.9946942482951939,0.766609435731825,Cc1[n]cc([n]1CCO)[N+]([O-])=O,0
2851,0.5290228246475506,0.053021791409620045,0.8899341326973828,0.6919600983751172,0.9534587662866619,OC(C1CCNCC1)(c1ccccc1)c1ccccc1,0
1213,0.5286336356782781,0.03435948093376068,0.7067445223630443,0.3894787575474473,0.522584907611828,CCCCCCCCCCCCCCCCCCCN,1
1283,0.5297181064240264,0.031464269263499434,0.7059279565365553,0.11079312280884016,0.7142943113086204,CCCCCCCCN(C)C,1
2239,0.27652235358746236,0.08636762751079324,0.7679607448629481,0.1280760412293099,0.7217549317837708,ClCCc1ccccc1,0
199,0.3842536380514767,0.05024994984526038,0.7822338223275417,0.8442392089885051,0.7395036477356352,CC(=C)C(=O)OCc1ccccc1,1
2112,0.5286359553842992,0.05094829424830899,0.8102092561173377,0.3895382483527474,0.7514238036608141,Cc1ccc(OC)c(N)c1,0
2035,0.3811209170766121,0.05322273101773933,0.8585825619158938,0.6919973535860311,0.9507406684738534,Cc1cc(c(O)c(C)c1)C(C)(C)C,0
1119,0.38111450443484207,0.03495567351975909,0.7470477329662547,0.6919806161609754,0.7160943125953911,CCCCCCCCC(CO)CCCCCC,1
2100,0.5302529628489969,0.04689374291560361,0.7840535964297174,0.2432342103100308,0.7231588383561472,Cc1ccc(CC)c[n]1,0
1962,0.5318531096525727,0.053057223756738825,0.8602657945916532,0.8447361675698943,0.7610051809553637,Cc1c[n](C2CC(OC(=O)c3ccc(C)cc3)C(COC(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O,0
939,0.38112068777832286,0.05092904698277195,0.8154480320266532,0.6919973293021133,0.756781221395199,CCC(C)c1ccccc1O,0
3064,0.3811202995054179,0.04934716125570404,0.7508222412764073,0.691997234395425,0.7209092310151618,Oc1ccccc1,1
733,0.38207827279699647,0.027237494360192238,0.749657045899975,0.6921329686241917,0.7160336605347329,CC(O)COC(C)COC(C)CO,0
1972,0.3811207506238121,0.2249834396199984,0.824527572575494,0.6919972166614827,0.7635484990364546,Cc1cc(Br)c(O)c(Br)c1,0
114,0.38425446842946487,0.22583109810690777,0.8694365504323949,0.8442393496888438,0.7822190123997069,C=CC(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br,0
2791,0.38458179530899406,0.034018296029913964,0.7147274373120511,0.8444083361768875,0.7183315975158033,OC(=O)CCCCCCCCCCCCCCC(O)=O,1
153,0.27653900291721056,0.08701662354434303,0.7840535964297174,0.24378890579028864,0.7231820175331362,C=Cc1ccc(Cl)cc1,0
1148,0.38425992392672503,0.09077548035160321,0.8711889798628223,0.8442395187048908,0.7822495024539722,CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
2034,0.5286364442470943,0.2079046157673643,0.8563066697468786,0.8451421523095564,0.9556469125798701,Cc1cc(c(N)cc1Cl)S(O)(=O)=O,0
1709,0.384291509930871,0.20063827719387012,0.7038691215554551,0.8442389520551967,0.7188203537077601,COC(=O)CCS,1
884,0.38425517673216714,0.03539239641458353,0.8036264226912286,0.8442392593082142,0.7369175216672055,CC1CCCCC1OC(C)=O,1
18,0.3816656109833705,0.22563818333027374,0.8470326453534013,0.3147137946341926,0.7562417771398892,Brc1cc(Br)c(cc1)Oc1cc(Br)c(Br)cc1Br,0
2772,0.38426765488217063,0.0870425023644793,0.824740336170822,0.8442424779852569,0.7588473313620174,OC(=O)C(O)c1ccccc1Cl,0
1597,0.5297179832567056,0.019075701004581558,0.6797461866305621,0.6919802247084763,0.7142917987575843,CN(C)CCO,1
551,0.38423680318486086,0.05047007595453695,0.9265842582645544,0.8442426286210463,0.954855717096791,CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(O)=O,0
2204,0.38165592867658127,0.09447865276766493,0.8059427545459553,0.31455072363144954,0.9510181762796542,ClC(Cl)(Cl)C(Cl)COCC(Cl)C(Cl)(Cl)Cl,0
2907,0.5297226213005692,0.03719798081347142,0.8413799457986275,0.8444046472076543,0.7482849945266399,OCCN(CCO)C(=O)C1CCC(CC1)C(=O)N(CCO)CCO,0
2094,0.5327506670993905,0.04781507973900023,0.8102092561173377,0.6957095645475375,0.7514625810622028,Cc1ccc(C#N)c(O)[n]1,1
689,0.3811140421564758,0.05040189758165914,0.7814469626991264,0.6919804236392324,0.7225861737064105,CC(CO)Cc1ccccc1,1
1130,0.032747308470898684,0.03285569775393954,0.6939587569480274,0.08981031070207371,0.5196594845492032,CCCCCCCCCCCC,1
95,0.9952314167914529,0.22477623261193835,0.7773832130211163,0.995518198977106,0.95069397442301,C=C(Br)C(F)(F)F,0
1325,0.38485091185598286,0.321389972738002,0.806547306857757,0.843987148287606,0.952445119464084,CCCCCOP(=O)(OCCCCC)OCCCCC,0
1205,0.03739926539389993,0.037523052042367055,0.712286280751587,0.08985069913882979,0.5270414251583145,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1555,0.38112046969063407,0.05058992542293239,0.7862437289998444,0.6919973095057732,0.7264108024410071,CCc1cccc(O)c1,1
1428,0.5607952427497365,0.20496002580406925,0.8480655131707899,0.6957023862626148,0.7665562105387899,CCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)cc(Cl)c2[s]1,0
982,0.38329299184217414,0.03142771908523462,0.6797461866305622,0.8442387207725695,0.7179508187642851,CCCC(C)=O,1
504,0.38329318825280634,0.04433424226736632,0.7147274373120511,0.8442388305143764,0.72426735063111,CC(C)=CC(C)=O,1
2552,0.5378321697046999,0.05151099167928208,0.8252681738598681,0.9946942690652472,0.7519785840696531,Nc1ccc(cc1C#N)[N+]([O-])=O,0
970,0.38171347779470466,0.035126978016661925,0.8427688819076388,0.6919803068833505,0.9501952131746317,CCC1(CO)COC1,0
1837,0.5535635045149996,0.0517945666765644,0.8942874946694715,0.8445695306985248,0.77762678085557,COc1ccc(cc1)-[n]1[n]c(c2CCN(c3ccc(cc3)N3CCCCC3=O)C(=O)c12)C(=O)OCC,0
532,0.5679871726158052,0.055534569925390964,0.862358988381648,0.8444049597896295,0.7626189060388079,CC(C)C(C(=O)OCc1ccccc1)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC,0
412,0.38112142399633386,0.05413220976636618,0.8900621911429829,0.6919975913709092,0.9515116564623299,CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
279,0.560785398718934,0.22477393358883352,0.8577184816201677,0.9946948697943199,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
1451,0.529021974621315,0.020639791171404076,0.6189721174939864,0.16467865192898187,0.5076207192431794,CCNCC,1
2597,0.38462070551784455,0.05176823508828943,0.8481917916015103,0.8444041101331909,0.7618158540173707,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,1
1961,0.5318498316304523,0.04332714620753364,0.8560366301688889,0.8444068112155547,0.760811104793087,Cc1c[n](C2CC(O)C(CO)O2)c(=O)[nH]c1=O,1
3105,0.5607782306083218,0.08704742430317658,0.8632036724854826,0.9946945582770064,0.7715363754572208,[O-][N+](=O)c1cc(Cl)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
2458,0.9952322011572119,0.20804723684575582,0.8662089405459653,0.9955196211133535,0.9557418396936475,NS(=O)(=O)c1ccccc1C(F)(F)F,0
1397,0.5290218618884621,0.02581015660269037,0.6603220506568479,0.16463425247560362,0.5146261173731113,CCCNCCC,1
1101,0.3843660108618283,0.04134907868248794,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
2471,0.5286361645777276,0.22498617065143245,0.8776494778663999,0.38953753331764596,0.7764223531723204,Nc1c(Br)c2Cc3ccccc3-c2cc1Br,0
2509,0.5288126992375011,0.20819729331716702,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
3173,0.5629016160474967,0.05076907347482068,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
1807,0.5320765572027573,0.049425315355184185,0.827297403983008,0.8442396054656689,0.7318853541478173,COc1cc([n]c(NC(=O)Oc2ccccc2)[n]1)OC,0
1066,0.38435898297677573,0.039001000771405225,0.8157777659655361,0.8444032311370717,0.746853479066317,CCCCCC1C(CCC1=O)CC(=O)OC,1
3112,0.5378235641813611,0.050127306360759016,0.8326644352332412,0.9946943786599312,0.7577989393072732,[O-][N+](=O)c1cc(O)ccc1NCCCO,0
1811,0.3843205452996301,0.0511151578365055,0.8470375039289085,0.8442426070242093,0.7641397791638269,COc1cc(cc(OC)c1O)C(O)=O,1
2858,0.3815152431839204,0.02495327777265305,0.6903736904571114,0.6923047623528821,0.7151786055267784,OC(CO)CO,1
1026,0.3846201281142103,0.03576498617032975,0.7613005300571224,0.8444043427467993,0.7195789698508229,CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC,1
717,0.381116019623136,0.03898321124632376,0.6603220506568478,0.6919661681016261,0.714319065306224,CC(O)C=C,1
2024,0.3813508756799946,0.050873972458637895,0.8025770095358823,0.6921713961715231,0.7510724973590708,Cc1cc(O)c(O)cc1,0
295,0.5327352631289517,0.03989660638953896,0.7447345932884527,0.8442393774148647,0.7197404599162215,CC(=O)OC(C=C)C#N,0
2836,0.3842359005977172,0.08851922156293185,0.8284886942854307,0.8442423290730341,0.7661056714446693,OC(=O)c1cccc(Cl)c1Cl,0
812,0.38360990837551423,0.04840258676018944,0.943828785328092,0.8444044965561874,0.9734420263229916,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1
1261,0.38607233914370376,0.20820123570226162,0.8553317502976007,0.8454698705901034,0.956012430650116,CCCCCCCCCCCCc1cc(cc(c1)S(O)(=O)=O)Oc1ccc(cc1)S(O)(=O)=O,0
2075,0.5297779210131592,0.051013323521404697,0.8315304356468205,0.8442393822707077,0.7569994299782152,Cc1cc(ccc1N(C)C)OC(=O)NC,1
901,0.043576845110835816,0.04372107873550135,0.6603220506568478,0.11283752515445991,0.7209754410869574,CC=C(C)C,0
2553,0.5288102797897878,0.0873974294826157,0.8462788423847414,0.38970727940429595,0.7530476010130278,Nc1ccc(cc1Cl)-c1cc(Cl)c(N)cc1,0
1456,0.5334238851046593,0.08654645493606705,0.8196615718298959,0.24757943153941717,0.7314315917415921,CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1,0
156,0.2765390131676897,0.08701999251065035,0.7862437289998444,0.24378887951462172,0.726430639944748,C=Cc1cccc(Cl)c1,0
618,0.3846172829984318,0.03145744812686235,0.7532209481799723,0.8444035341435256,0.7205946960150068,CC(C)OC(=O)CCCCC(=O)OC(C)C,1
2573,0.5288109243789418,0.05082719827493187,0.8061906871995269,0.38970931598577596,0.7516790456800813,Nc1ccccc1OCCOc1ccccc1N,0
26,0.0,0.0,0.0,,0.0,C,0
2181,0.5295263370620718,0.05087815502310189,0.8351123064694372,0.84423899253968,0.759058413053177,Cc1ccccc1N(CC)C(=O)/C=C/C,0
2780,0.3847665557087505,0.32189438845887725,0.9070410040912401,0.844511380935054,0.95365705754917,OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(O)=O,0
1183,0.03425105435761289,0.03436442084172092,0.7059279565365552,0.08982097594831165,0.5222897485482789,CCCCCCCCCCCCCCCCCCC,1
2565,0.528635833732781,0.057106366507281736,0.8402925854613678,0.38953792687272915,0.7654490148963703,Nc1cccc2ccccc21,0
319,0.3842545861281783,0.050309085028606815,0.772693653058011,0.8442393105409121,0.7218055022375744,CC(=O)OCCc1ccccc1,1
1373,0.5290362231048786,0.20638109042557784,0.7564972372582831,0.8442393498842444,0.7213395679068186,CCCCSC(=S)NC(=O)OCCCC,0
3024,0.38130040037935453,0.05249982639591777,0.8131426193340504,0.6921577064153009,0.7254291318325046,Oc1ccc(Cc2ccc(O)cc2)cc1,0
1628,0.5329375089358757,0.05107817251863073,0.8638757802283044,0.8445737907139967,0.7662633642820732,CN(Cc1c[n]c2[n]c(N)[n]c(N)c2[n]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O,0
888,0.3851676247109106,0.025672201934352212,0.734546904552529,0.8442393367524159,0.7202732135713774,CC1COC(=O)O1,1
27,0.05000037979424565,0.05016587447367993,0.35736371865602556,0.4356827160462434,0.3096467702677381,C#C,0
1757,0.5290376565815937,0.051317409208730624,0.8611721934701828,0.8444055216210153,0.9495239529081946,COCCCOc1cc(ccc1OC)C(O)C(CC(NC(=O)OC(C)(C)C)C1CC(C(C)C)C(=O)O1)C(C)C,0
2246,0.5302589308214913,0.08924844828775524,0.8229284651304061,0.24242522346516718,0.7554516831095168,Clc1[n]c(Cl)c(Cl)cc1Cl,0
583,0.38485718711482386,0.3213911708370574,0.837729631905565,0.8439874050748883,0.9524566344181475,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,0
2167,0.054611466353153615,0.05479222312249582,0.8462503648124678,0.1291645396327337,0.7637326342188335,Cc1cccc(Cc2ccccc2)c1Cc1ccccc1,0
2799,0.5297253739374446,0.025725772817202786,0.7899555911207397,0.8447405432443165,0.7220846832083354,OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
1492,0.530254018482645,0.04734386786289646,0.826598037186054,0.8444036348876989,0.7443401104953979,CCOC(=O)c1cc(cc[n]1)C(=O)OCC,1
1991,0.3855056268822157,0.20790433558315052,0.8449641442865439,0.8451420516936674,0.9556458787172581,Cc1cc(C)c(cc1)S(O)(=O)=O,0
1874,0.5378161456843094,0.04970619369838153,0.8177359608420413,0.9946941744371547,0.7574434716837215,COc1ccccc1[N+]([O-])=O,0
196,0.3843478594468639,0.04259039423139399,0.7481381813332817,0.8442393688253742,0.739482362756784,CC(=C)C(=O)OCCOCCOCCOCC,1
2107,0.3811207765317137,0.05228837045434942,0.8460879048968516,0.6919973721954792,0.9507387802477152,Cc1ccc(O)c(c1)C(C)(C)C,0
1458,0.5334209039244886,0.20194791899666326,0.8321707900222195,0.2475730185857433,0.9495181416965982,CCNc1[n]c(NC(C)(C)C)[n]c([n]1)SC,0
2646,0.5305313877481623,0.08704685089445263,0.8805661655258977,0.8444042194762691,0.7755254212910319,O=C1N=C(C2C1=C(NC2=O)c1ccc(cc1)-c1ccccc1)c1ccc(Cl)cc1,0
712,0.5327348360558348,0.03277486393828871,0.6603220506568478,0.6957117821907562,0.7143832997425799,CC(O)C#N,1
2057,0.38423489872046357,0.05146785105550428,0.8015088924068288,0.8442423051795029,0.7415013020806622,Cc1cc(ccc1)C(O)=O,1
2325,0.5333370642600794,0.06321317481920274,0.8693578318915325,0.8447437761011416,0.9502134288060211,N#CC(=C(c1ccccc1)c1ccccc1)C(=O)OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0
22,0.09629632838741076,0.2259690826326498,0.8730520833633124,0.11764660352812831,0.775570417048077,Brc1ccc(-c2ccc(Br)c(Br)c2Br)c(Br)c1Br,0
2796,0.38457882869568527,0.20166772634905294,0.7147274373120511,0.8444077642721468,0.7183237093674038,OC(=O)CCSCCC(O)=O,1
956,0.3820227183521805,0.035942931366471254,0.8229284651304067,0.6924589663838134,0.9505343132782407,CCC(COCC(CO)(CO)CC)(CO)CO,0
1287,0.38425342195864287,0.038770150455763264,0.7202008440391837,0.8442392281421767,0.7188605770942512,CCCCCCCCOC(=O)C=C,1
1366,0.532263143928819,0.06312027291087241,0.9302952346475838,0.8445708654632016,0.7988889879335961,CCCCOCC[n]1c(=N)c2c(c1=O)c(N)c1c(c(=O)c3ccccc3c1=O)c2N,0
2048,0.5607748351810198,0.20790867509149635,0.8832034396311501,0.8452684488761661,0.9556522930684522,Cc1cc(c(cc1Cl)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
1028,0.38425546034438884,0.03544763075726726,0.7593183100262778,0.84423954696734,0.7189697177873096,CCCCC(COC(=O)CCCCCCCCCCCCCCC)CC,1
2210,0.2778231209551403,0.22476430877224768,0.6189721174939861,0.011673611417401752,0.7133708240361367,ClC(Cl)Br,1
325,0.38499311670107206,0.060534548138254596,0.9050699933257392,0.8445691347120783,0.7841689966549099,CC(=O)Oc1c2c(cccc2cc2cccc(OC(C)=O)c21)OC(C)=O,0
2724,0.5298155421417041,0.3215233188352588,0.8460693313673516,0.8439865677779326,0.9535811349074359,O=P1(NCCCO1)N(CCCl)CCCl,0
2601,0.3842541647081297,0.05138862436879221,0.8031629137556184,0.8442393034397904,0.7412309574321468,O=C(OCc1ccccc1)c1ccccc1,1
2702,0.38337507218602473,0.05078378113907217,0.8260070933773529,0.8443212640178124,0.7518160467114471,O=Cc1cc2OCOc2cc1,1
219,0.5611343673661486,0.08747808302993482,0.8551200637935688,0.844736640012371,0.7543688602732462,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(cc1)OCC)C(C)=O)C(=O)Nc1ccc(cc1)OCC,0
669,0.3833014576585114,0.03519520592465991,0.7644923682097027,0.8443213517862675,0.9495121809563414,CC(CC=O)CCCC(C)(C)O,1
765,0.3811162107479227,0.043734898086658314,0.8862432765949236,0.6919662064984985,0.9733057141862298,CC1(C)C2CC(O)C1(C)CC2,1
1049,0.9947892303883625,0.05640107474026662,0.8685724101916202,0.9951715538622208,0.764640213337663,CCCCC1COC(OC1)c1ccc(cc1)-c1cc(F)c(cc1)-c1cc(F)c(F)c(F)c1,0
519,0.38111873905787563,0.05375407373668656,0.7773832130211161,0.6919599669702322,0.9497563879800204,CC(C)=CCCC(C)(O)C#C,1
1608,0.5301149331770296,0.05564295515137768,0.9162738593924159,0.8442398133201245,0.9537528923431585,CN(C)c1cc2C(=O)OC(c2cc1)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0
2556,0.5288399755713322,0.06700659675978254,0.9583104474277279,0.8444047107129469,0.7960808605952243,Nc1ccc2c(-c3ccc4c5c3c(ccc5c3ccc5c6c3c4ccc6-c3ccccc3C5=O)C2=O)c1N,0
2974,0.5323208723742949,0.20483667254725724,0.7838869961866185,0.6920326095701745,0.752367261005993,O[n]1ccccc1=S,1
1658,0.5298049519840662,0.01403217873666307,0.6903736904571112,0.8442388409330603,0.7188092920536299,CNC(=O)NC,0
1154,0.5295247283356672,0.03371021052541734,0.7799621913178424,0.8442393836032402,0.7385481109483065,CCCCCCCCCCCCCC(=O)N(CCO)CCO,1
129,0.3842534898013241,0.03819115023995451,0.7778144405082665,0.8442391823507749,0.7189635634211772,C=CCOC(=O)CCC1CCCCC1,1
150,0.052616321688122136,0.05279047479108889,0.7939132672310636,0.24400862451837793,0.7268413586559981,C=Cc1cc(ccc1)C=C,0
2810,0.38423649450494324,0.08891138469572879,0.8463444951107187,0.8442423569647712,0.7728907706129733,OC(=O)c1c(Cl)c(Cl)ccc1Cl,0
154,0.052542768456105504,0.05271667810755054,0.7913175377868524,0.24400816679256934,0.7235728760472193,C=Cc1ccc(cc1)C=C,0
277,0.529105631027456,0.207904600852449,0.859270208834369,0.8451983782039736,0.955619336787618,CC(=O)Nc1cc(cc(N)c1O)S(O)(=O)=O,0
168,0.5290327813360123,0.042655729598015946,0.7564972372582828,0.8442388328452743,0.7396050695876014,CC(=C)C(=O)NC(C)C,0
732,0.3842754620561979,0.03869989474526514,0.7274668836213798,0.8442392422820864,0.7189291050594827,CC(O)COC(=O)C=C,1
1274,0.5358987510759285,0.05166905873043304,0.8206468073640065,0.8446535959949093,0.7514589003482166,CCCCCCCCCCc1ccc(O)c(CN=O)c1,1
2029,0.3811205293480686,0.2019625704882122,0.8102092561173377,0.69199734192318,0.7514238036608132,Cc1cc(O)ccc1SC,0
1489,0.38427860163394856,0.08649914785731161,0.6797461866305622,0.8442390063111558,0.7179508187642848,CCOC(=O)Cl,1
1118,0.3832934358294149,0.033102085770821965,0.7059279565365553,0.8442388753524832,0.7179534212249863,CCCCCCCCC(C)=O,1
1801,0.5327455042679037,0.08774671781334364,0.8400404494886825,0.8442391981628845,0.7558888764404135,COc1cc(NC(=O)CC#N)c(Cl)cc1Cl,0
1990,0.5607735742692905,0.05756695067703699,0.8626532496767875,0.6919977992828894,0.7715143978854943,Cc1cc(C)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
2607,0.383579305326641,0.05593093241934066,0.8517404345641983,0.8444045702632599,0.7515476675638285,O=C(c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)Oc1ccccc1,0
2001,0.3834898667682305,0.2021986156673981,0.8885889196607766,0.8444037419517059,0.7817140833189977,Cc1cc(Cl)c(C)c2c1S/C(=C1/Sc3c(C/1=O)c(C)c(Cl)cc3C)/C2=O,0
743,0.5329451712842919,0.05296429745891634,0.8382103354180609,0.695884416795681,0.748563479693154,CC(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,0
1316,0.27578779470173886,0.6264864298915909,0.806547306857757,0.09005957876461959,0.9499674217448447,CCCCCC[Si](Cl)(CCCCCC)CCCCCC,0
1720,0.5286366869289498,0.05182575436465248,0.8394460542731342,0.8444036027259212,0.7578323384395932,COC(=O)c1cc(N)c(cc1)C(=O)OC,0
267,0.5297502991144349,0.05170099933914157,0.8874406085812527,0.844403346302828,0.7602596451161937,CC(=O)N1CC(=O)N2CCc3ccccc3C2C1,0
2769,0.38473136549471576,0.02519162827340604,0.7147274373120511,0.844430532215273,0.7390772886426099,OC(=O)C(O)=O,0
2453,0.5460453533203236,0.20474677163373234,0.6603220506568478,0.39005838805986703,0.7179396955436558,NNC(N)=S,0
967,0.3811161456904246,0.05040001364469132,0.7913175377868524,0.6919662307844854,0.7396144323292853,CCC(O)c1ccccc1,1
2139,0.38319365559703034,0.204642570657741,0.799089567606983,0.844006471483026,0.7409308013048543,Cc1ccc(cc1)S(O)=O,1
1180,0.38436624854234225,0.035263790465058065,0.8375331943641291,0.8442401028305422,0.7498787815583757,CCCCCCCCCCCCCCCCCC(=O)OCC1OCC(O)C(O)C1O,1
2475,0.5286360022625853,0.08841536943643047,0.824527572575494,0.38953700037598626,0.763548499036455,Nc1c(Cl)cc(Cl)cc1Cl,0
2880,0.38231640857197347,0.034621665289046144,0.8229284651304067,0.6927774612642953,0.9505343132782407,OCC(COCC(CO)(CO)CO)(CO)CO,0
1681,0.5291017294915568,0.2078753173181,0.8681815848314486,0.8451376520819212,0.9558649242782322,CNS(=O)(=O)c1cc(OC)c(N)cc1OC,0
2649,0.5297261305488523,0.05291264752486746,0.8963825732997043,0.84440403912785,0.9537058373199615,O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1,0
1236,0.3973954144599068,0.03560422760686144,0.7521657948773293,0.8444053702742793,0.7194607294619904,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,1
1760,0.3842843277239103,0.02306113650352526,0.6968077282377033,0.844239185733296,0.7179520830122254,COCCOC(C)=O,1
48,0.38423412519659594,0.040557674124944376,0.6797461866305622,0.8442422078030236,0.7180221059154657,C/C=C/C(O)=O,1
2261,0.27693006300584067,0.08839164492674134,0.799089567606983,0.1137290961353721,0.7306881852934718,Clc1cc(Cl)cc(Cl)c1,0
2413,0.5327476381282952,0.03911373902892068,0.7683496833734405,0.6957013504586633,0.9500936186145152,NC1(CC1)C#N,1
2168,0.528635698660795,0.05196435718037329,0.8090074830168518,0.38953766783200905,0.7630870132144988,Cc1cccc(N)c1C,0
1091,0.5327359465920045,0.22498662282472465,0.8424737912872179,0.8442395341752118,0.763955587214113,CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N,1
2423,0.5286331590060511,0.02639069832996721,0.6797461866305622,0.8442421519803776,0.7179508187642851,NCCC(O)=O,1
2508,0.5288126992375011,0.20819729331716702,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
2238,0.382506196866812,0.08659923056338276,0.6797461866305619,0.31546307404270124,0.5174982171112961,ClCCOCOCCCl,1
2042,0.5607746215758453,0.20790817537413991,0.8820194113093708,0.8452683555218636,0.9556516758977365,Cc1cc(c(cc1)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
2063,0.3848588799452872,0.32139119792945386,0.853166353942037,0.8439873947352687,0.9524619428091864,Cc1cc(ccc1)OP(=O)(Oc1cc(C)ccc1)Oc1cc(C)ccc1,0
2443,0.5291018989638356,0.05018094863795591,0.7707046681041195,0.3894782987481703,0.7217564301055625,NCCNCc1ccccc1,0
845,0.5607818068316628,0.05059665328798724,0.8432865035690159,0.8442391497928345,0.7563664960942945,CC1=NN(C(=O)C1/N=N/c1ccccc1)c1ccccc1,0
1318,0.5327355908515137,0.054831155822448574,0.8328070186902354,0.695702231998788,0.742637301233415,CCCCCCc1ccc(cc1)-c1ccc(cc1)C#N,0
3004,0.38332800812297485,0.05292373443957521,0.8445781776555259,0.8442392248555428,0.7600689632723784,Oc1cc(O)c(cc1)C(=O)c1ccccc1,0
2919,0.3846972403070419,0.05147134842438017,0.8235950036987747,0.8444042832466525,0.7425554613872042,OCCOC(=O)c1ccc(cc1)C(=O)OCCO,1
2988,0.3856596073724483,0.20790682441743458,0.9157467436360917,0.8452674802694775,0.9556521996851726,Oc1c(cc2c(C(=O)c3ccccc3C2=O)c1O)S(O)(=O)=O,0
539,0.53025495847261,0.031052344827286804,0.7840535964297177,0.8444039838827497,0.7367186808950034,CC(C)C(NC(N)=O)NC(N)=O,1
1888,0.3832852602197816,0.20192513750930652,0.6439471700538358,0.8443210178956702,0.5131972991229187,CSCCC=O,1
2871,0.3880609632213039,0.03921075293560311,0.8937571944032263,0.6952041590227911,0.7619973318350703,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC(OC2CO)C1O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
164,0.532735370757127,0.030811949042205522,0.5053886176234343,0.6957023422718391,0.4960375935906971,CC#N,1
2592,0.5300800455241355,0.05287294320280528,0.8260377968665717,0.8444045266862847,0.7269008372756587,O=C(Nc1ccc(Cc2ccc(cc2)NC(=O)NC2CCCCC2)cc1)NC1CCCCC1,0
1499,0.3842744933249671,0.05066965679068147,0.8171609956817487,0.8442392976560942,0.757316187575405,CCOC(=O)c1ccccc1O,1
1515,0.3821875729989288,0.32852051202930305,0.7773832130211159,0.31492028231130753,0.9522195428062965,CCOP(=S)(Cl)OCC,0
574,0.5292106350745742,0.05108687178068222,0.8162070074624554,0.16584419151838067,0.7253801753242284,CC(C)CCC(C)Nc1ccc(cc1)Nc1ccccc1,0
52,0.5327346090902036,0.04112963599401698,0.6439471700538358,0.6957014354959882,0.5287284734822,C/C=C/CC#N,1
710,0.3846378387064098,0.3228938129079811,0.875358763290788,0.8441558801041671,0.9826527391583487,CC(O)(P(O)(O)=O)P(O)(O)=O,1
2164,0.3811142451812932,0.051607373966184256,0.8166825664553278,0.6919805016547148,0.949743615364734,Cc1cccc(CC(C)(C)CO)c1,0
528,0.38461838477467003,0.03788298472254292,0.8439572762598451,0.844403787249228,0.950916269009608,CC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C,0
1544,0.5331444987043579,0.20787598874621382,0.8548357515195292,0.8451379765706368,0.9558421690865466,CCc1[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c(CC)[n]1,0
1973,0.5607809924360097,0.22477697872859081,0.8564293700734652,0.845138884729278,0.9544743719957438,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CC)CC)c(Br)c1,0
2626,0.3834314401211736,0.03234121110715532,0.8152917701745143,0.8442386526848282,0.7387271021097602,O=C1CCC2COC1O2,1
173,0.38425489163298954,0.042612874407382706,0.7878882000491212,0.8442391016331943,0.9495167296661449,CC(=C)C(=O)OC(C)(C)C,0
2884,0.38426559630561474,0.022145292825565654,0.6603220506568478,0.8442422557481619,0.7179396955436558,OCC(O)=O,1
96,0.09338368726492119,0.22477726613630933,0.7840535964297177,0.24227717909233484,0.7408386996901534,C=C(Br)c1ccccc1,0
489,0.38130073943350684,0.053450040749041305,0.8647738666333158,0.6921578709260359,0.9521093476197161,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0
1846,0.5290351963841857,0.057695041957991466,0.8623414678403097,0.8442394259617745,0.7605440114976385,COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O,0
1393,0.5295137809740154,0.026975242004912525,0.7412843120626684,0.09481512028488445,0.7161011243850195,CCCN(CCC)CCC,0
2754,0.3845787692405582,0.04072435545760528,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C/C(O)=O,1
2487,0.5288162846799644,0.2082075986743273,0.9403504922848636,0.8458559613998629,0.9560630932139295,Nc1c2c(c(cc1S(O)(=O)=O)-c1cc(c(N)c3c1C(=O)c1ccccc1C3=O)S(O)(=O)=O)C(=O)c1ccccc1C2=O,0
1564,0.5303149675073504,0.04715778821666089,0.7969249687611881,0.8442389004305397,0.7412521988938409,CN(C)/C=C/C(=O)c1ccc[n]c1,1
843,0.383292466528379,0.04653605275734635,0.8192404277822304,0.8442387455849834,0.7420859525072334,CC1=CCC(CC1=O)C(C)=C,1
485,0.38185612669592617,0.22620011887162939,0.8883718900213708,0.3148238520143225,0.9522377688611063,CC(C)(c1cc(Br)c(OCC(C)(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(C)(Br)CBr)c(Br)c1,0
501,0.5306859389444307,0.03700751664649238,0.8028501144344312,0.24439378749181342,0.7188114704289946,CC(C)/C=N/CC1CC(C/N=C/C(C)C)CCC1,0
420,0.5631405742426434,0.08704073067383522,0.890281467210085,0.6919978844140903,0.9511129443467375,CC(C)(C)c1cc(cc(c1O)-[n]1[n]c2ccc(Cl)cc2[n]1)C(C)(C)C,0
290,0.5290344853540878,0.0497644664045776,0.8036264226912285,0.8442391821330244,0.751071182833785,CC(=O)Nc1ccccc1O,1
1225,0.38620254141438215,0.20736843626235163,0.7580828360633696,0.8451431844678379,0.9544663393587992,CCCCCCCCCCCCCCCCCCOS(O)(=O)=O,1
172,0.3849827898724305,0.04332071419767969,0.7773832130211165,0.844403938839132,0.7411404652717045,CC(=C)C(=O)OC(=O)C(C)=C,1
1298,0.3845606816969016,0.9994478671325997,0.8394167272197236,0.8444042051151488,0.9502044091578925,CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C=CC(=O)O1,0
1627,0.9960615356599454,0.2078615205646659,0.9300337203925138,0.9963097321591159,0.9896440756330475,CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2567,0.5286359379918513,0.053923408005119244,0.8314163668286864,0.38953808696777237,0.7577318181042803,Nc1ccccc1-c1ccccc1,0
49,0.04455291387505356,0.04470037815892086,0.6939587569480274,0.24378190394776564,0.5366578414436334,C/C=C/C/C=C/C/C=C/CC=C,0
1012,0.5290224757383615,0.03476678715971493,0.7600258115027633,0.16463216993427812,0.7165171362186488,CCCCC(CNCC(CCCC)CC)CC,0
2356,0.5327351960933973,0.2249837596424905,0.8292017113544703,0.6957094668788935,0.7635630980274188,N#Cc1cc(Br)c(O)c(Br)c1,1
604,0.384235577623663,0.05173494879135676,0.8212677184919819,0.8442424212251642,0.7476396330975627,CC(C)Cc1ccc(cc1)C(C)C(O)=O,0
2047,0.5381185364462344,0.051002456718298894,0.8402925854613672,0.9948527687585995,0.7618477803526477,Cc1cc(c(cc1)[N+]([O-])=O)[N+]([O-])=O,0
999,0.5327350934860648,0.05079466889664136,0.8026895344870965,0.6957016499217779,0.7399994753749394,CCCCC(C#N)c1ccccc1,0
2807,0.384235361949524,0.05752704982603579,0.8489575585900994,0.8442424116755696,0.7656586452668407,OC(=O)Cc1cccc2ccccc21,0
2644,0.5304987577521314,0.053570630092587335,0.88750956533654,0.8445680427020752,0.7691791818852827,O=C1Cc2ccccc2N=C1C1C(=O)c2ccccc2C1=O,0
460,0.3846191554663898,0.03569053581045789,0.797028632813991,0.8444040945152975,0.9497420884371263,CC(C)(COC(=O)CCCCCCC)COC(=O)CCCCCCC,1
1797,0.5607899666925467,0.05285246370056956,0.8685941786241066,0.9948548823186871,0.7606806345940771,COc1cc(/N=N/c2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(cc1N(Cc1ccccc1)CCOC(C)=O)NC(C)=O,0
1557,0.054837569418349164,0.05501907455909555,0.8520430895638244,0.12661133136938083,0.7639680904971551,CCc1ccccc1-c1ccccc1CC,0
2632,0.5290316863463129,0.03094024159433101,0.7263423401723682,0.8442387456348741,0.7188327996151952,O=C1CCCCCN1,1
779,0.5292133685976728,0.038716979168193555,0.8623946968262023,0.8444047022435099,0.9518708488047302,CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,0
2611,0.5305302021659486,0.05275807807558175,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
2572,0.5286358362605501,0.0497748616157494,0.7838869961866185,0.6919972658163076,0.7506133532833198,Nc1ccccc1O,0
2258,0.2769883431659399,0.08886154747901559,0.8025770095358823,0.11774004829432619,0.7510724973590708,Clc1cc(Cl)c(Cl)cc1,0
2343,0.5328130363590646,0.033273723173839365,0.7451188069889599,0.6957015910753681,0.7217795998213172,N#CCC[n]1c[n]cc1,0
1396,0.53812772331078,0.20804895419330122,0.885926431809889,0.9948538817018378,0.955621455791494,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O,0
1891,0.3811204417446761,0.20196181907732297,0.7840535964297174,0.6919973039045301,0.7231588383561469,CSc1ccc(O)cc1,0
2540,0.5286365148779573,0.20790566999982663,0.8772650892880871,0.8451423047643183,0.9556494087965911,Nc1ccc(c2ccccc21)S(O)(=O)=O,0
116,0.9960581105835296,0.03961660246865284,0.9083861868012006,0.9963036010847086,0.9862207171512414,C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2372,0.5317694850081605,0.05055271279435042,0.7990895676069828,0.3895491885957244,0.7271255750723792,N/C(/Nc1ccccc1)=N\c1ccccc1,0
2965,0.3855059805758403,0.20790374507240322,0.826037796866572,0.8451419811358112,0.9556164404839569,OS(=O)(=O)c1ccc(Cl)cc1,1
1032,0.384254246885404,0.050428828437644235,0.7998001722274342,0.8442393173455582,0.7412227525363584,CCCCC(COC(=O)c1ccccc1)CC,1
2877,0.3812910009995423,0.05371518537889591,0.6439471700538358,0.6921394901316278,0.5511783810355277,OCC#CCO,1
661,0.05459106357637622,0.054771752815206465,0.8541473284427609,0.1291184045139366,0.7527727886389876,CC(CC(c1cc(C)c(C)cc1)c1ccccc1)c1ccccc1,0
673,0.04403936324054514,0.0441851277393745,0.7259637078370497,0.24377730541258477,0.7210436178160268,CC(CCC=C(C)C)C=C,1
1534,0.5292370019643631,0.05153500761598212,0.8317431720205405,0.8444266791662627,0.7524695896385303,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,0
2648,0.5305307151191498,0.05359955636178171,0.8712090083625053,0.8444037486445806,0.7754550894192158,O=C1N=C(C2C1=C(NC2=O)c1ccccc1)c1ccccc1,0
1390,0.05018019321950895,0.05034628305772548,0.769883421482443,0.1280808818969583,0.7217558451622484,CCCCc1ccccc1,0
822,0.3833091732482887,0.04997490282249306,0.9256341363851552,0.8442392954105513,0.9527364835206654,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2O,0
2411,0.5293917773956127,0.20475169559711032,0.6189721174939861,0.39047167961551454,0.7170600778181059,NC(N)=S,0
1357,0.3842538613877249,0.027559271993324808,0.6968077282377033,0.8442391673025151,0.7179520830122254,CCCCOC(C)=O,1
571,0.3825963966434096,0.03342698600759231,0.8201506126754956,0.6919804985396821,0.9499756704386408,CC(C)CC1(C)OCC(CO)O1,0
1854,0.5291041923040214,0.0516594689499128,0.8342908069154327,0.8442391741312256,0.7519909137701559,COc1ccc(cc1N)C(=O)Nc1ccccc1,0
2302,0.9955797272686726,0.0875656336481096,0.8607298138312769,0.9958533110271142,0.9533425905026329,FC(F)(F)C(F)C(F)(F)Oc1cc(Cl)ccc1Cl,0
2707,0.38328565453637964,0.05028036404404723,0.7632499989519741,0.844321137407704,0.7217796366011149,O=Cc1ccccc1,1
234,0.38441443707540746,0.042890777965735816,0.8427688819076388,0.8445678178746683,0.7541686687434775,CC(=O)C1C(=O)C=C(C)OC1=O,1
838,0.5289404489622109,0.2073355417577189,0.8315304356468202,0.8451933264537321,0.9546938432852663,CC1=CC(=O)NS(=O)(=O)O1,0
2193,0.38550538917040944,0.20790404469681534,0.8368910089651849,0.8451419884546276,0.9556453654337792,Cc1ccccc1S(O)(=O)=O,0
2396,0.528644754291729,0.05068291101114636,0.8102092561173374,0.8442396027513179,0.7571942322242586,NC(=O)c1ccccc1O,1
624,0.38425466764838934,0.02653628697571281,0.7147274373120511,0.844239138569477,0.7192147827242851,CC(C)OC(C)=O,1
1152,0.38111516989431005,0.03603680673036097,0.7480688492324744,0.691980914197804,0.7160983080318228,CCCCCCCCCCCCC(CO)CCCCCCCCCC,1
1343,0.5290219787192343,0.028448458641785024,0.6797461866305619,0.16463369522004254,0.5174982171112961,CCCCNCCCC,1
1706,0.38429257320123655,0.03901749890762535,0.7202008440391835,0.8442391558771911,0.7188236372806742,COC(=O)CCCCCCCC=C,1
2635,0.5297344995793778,0.051703704201234546,0.8538914359769764,0.8447329470599607,0.7547889205087106,O=C1CCCCCN1C(=O)c1cc(ccc1)C(=O)N1CCCCCC1=O,1
802,0.38357371783596905,0.05592605929939842,0.9045830861367106,0.8444045536114329,0.9538173832186057,CC1(CC(C)(C)c2cc(ccc12)C(=O)C(C)(C)O)c1ccc(cc1)C(=O)C(C)(C)O,0
2802,0.3842755155802857,0.08772977793961306,0.8151444846271709,0.8442423818793434,0.7514416400813657,OC(=O)COc1ccc(Cl)cc1Cl,0
745,0.38112099906694397,0.052795215610944524,0.8299067661050433,0.6919975669665452,0.7484997459648963,CC(c1ccccc1)c1ccc(O)cc1,0
2303,0.9972027140914625,0.03893576896921286,1.0,0.9973768213728569,1.0,FC(F)(F)C1(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F,0
2134,0.3855438217600029,0.2077595606617535,0.9268806367159982,0.8451945645083985,0.9559441167181278,Cc1ccc(cc1)S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CCC2C1,0
928,0.2765278330657521,0.08654050716919703,0.6603220506568478,0.08995757602823182,0.7142801443688657,CCC(C)Cl,1
465,0.5307242831343042,0.052199248498321194,0.8611946555319876,0.8446389750308123,0.9513303132451978,CC(C)(N=C=O)c1cc(ccc1)C(C)(C)N=C=O,0
488,0.3834491621097209,0.3191068796958058,0.8971021101364355,0.31620269380838173,0.9535586243704555,CC(C)(c1cc(ccc1OP1OCC2(COP(Oc3ccc(cc3C(C)(C)c3ccccc3)C(C)(C)c3ccccc3)OC2)CO1)C(C)(C)c1ccccc1)c1ccccc1,0
2197,0.2767202358987766,0.08718825030195104,0.6189721174939864,0.11838392463643946,0.5269177444671713,Cl/C=C\CCl,0
2829,0.38457978848734387,0.05144276013013249,0.8142223601261476,0.8444079249964322,0.742173839281851,OC(=O)c1ccc(cc1)C(O)=O,1
423,0.5331264592197371,0.2019395187419284,0.8837580973582965,0.6919984518296254,0.9511612169104499,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)Nc1[n]c([n]c([n]1)SCCCCCCCC)SCCCCCCCC,0
3009,0.5333990344677972,0.057719212503322515,0.8722801650186389,0.8444081178628022,0.7607071146236508,Oc1cc(ccc1-c1[n]c([n]c([n]1)-c1ccccc1)-c1ccccc1)OCCOC(=O)CCCCCCCCCCC(=O)OCCOc1cc(O)c(cc1)-c1[n]c([n]c([n]1)-c1ccccc1)-c1ccccc1,0
130,0.38574622506009426,0.03841693860700307,0.7367048952857869,0.8444043743825014,0.7192399318020656,C=CCOC(=O)OCCOCCOC(=O)OCC=C,1
2743,0.530455532601183,0.08743021145889118,0.9097512349754341,0.8444053967729401,0.7801426214075562,O=c1c2cc(Cl)ccc2[nH]c2cc3c(cc12)[nH]c1ccc(Cl)cc1c3=O,0
1561,0.2765162798168479,0.08620663777974591,0.35736371865602556,0.08864085937210778,0.26237245419632776,CCl,0
865,0.3842765263094359,0.050800535045675665,0.8486218794687038,0.8442395193793366,0.9497505234536373,CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O,0
1320,0.5286328462582146,0.02910165656780528,0.6439471700538358,0.3894777451017596,0.5120321964178712,CCCCCN,1
3042,0.3813012526736159,0.05355517106630303,0.8890212828132733,0.6921580791366956,0.9525532156003945,Oc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1,0
1105,0.38498642766227364,0.041360061282882665,0.7872657326127512,0.8444047029712498,0.7390755633464867,CCCCCCCC/C=C/CCCCCCCCC1CC(=O)OC1=O,0
2224,0.27652723553935354,0.08652073695112528,0.7508222412764073,0.03902643532116265,0.7152030705211436,ClC1CCCCC1,0
2850,0.3818816184939138,0.030327743715975963,0.7822338223275417,0.6926212375636998,0.7451489650741233,OC(C(O)CO)C(O)CO,1
261,0.3833207969749943,0.02824395626075904,0.6603220506568478,0.8442388464757606,0.7179396955436564,CC(=O)CO,1
3128,0.5378158539636821,0.08701293661585602,0.7990895676069827,0.9946941350420275,0.7409308013048537,[O-][N+](=O)c1ccc(Cl)cc1,0
3063,0.5302574199601398,0.0443626107989058,0.7508222412764073,0.6919975328189178,0.7209092310151618,Oc1cccc[n]1,0
3152,0.5302537595505958,0.20493861629894783,0.8069492529514048,0.24322236875720518,0.7539294870290607,c1[n]c2ccccc2[s]1,0
1881,0.5290287755579572,0.20797355857399885,0.9103250646592814,0.8452634418963154,0.9544751383751308,CS(=O)(=O)Oc1ccc(cc1)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0
553,0.05187239439127733,0.052044085192755996,0.8530955179539385,0.1254833198299419,0.7590109140106833,CC(C)C1CCCc2ccccc21,0
1416,0.529524540555987,0.20169189995343573,0.8185875717622823,0.8442387689356485,0.746681177259767,CCN(C1CCCCC1)C(=O)SCC,0
398,0.03181736046239014,0.20067076907580778,0.7147274373120511,0.09325304742149401,0.9492832493463869,CC(C)(C)S,0
2500,0.5286363286717428,0.08759356234425986,0.8408783959270645,0.8442423842967766,0.7665254637993073,Nc1cc(Cl)cc(C(O)=O)c1Cl,0
1103,0.3843014061703891,0.04123095340709759,0.746065640071159,0.8442397971975049,0.718934508225493,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO,1
926,0.38111359989172344,0.03163759433342839,0.6903736904571112,0.6919802089984471,0.7151786055267791,CCC(C)CO,1
1486,0.38427541168214896,0.05374278086628265,0.8813304153451473,0.8442395896508752,0.9511526467135636,CCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1112,0.5286335828466049,0.0411642432661829,0.7059279565365552,0.38947873521323073,0.5328306999038244,CCCCCCCC/C=C\CCCCCCCCN,0
1326,0.38348832454580073,0.0554767050035912,0.8973032739970711,0.844403456082734,0.7702370985166704,CCCCCc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
2628,0.3832919211797816,0.034255853244817946,0.7508222412764073,0.8442385651135349,0.718832652129597,O=C1CCCCC1,1
2545,0.5288101509105481,0.050976173707312944,0.81314261933405,0.3897086852804006,0.7254291318325059,Nc1ccc(cc1)Oc1ccc(N)cc1,0
3189,0.05206189236330094,0.9995141988564575,0.9154060387191659,0.13065165385529418,0.954851622848938,c1ccccc1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
815,0.3849844874340347,0.04760367575306573,0.9389323684109535,0.8444042046177951,0.9528723126722954,CC12CCC(C=C1)(C1C2C(=O)OC1=O)C(C)C,0
824,0.38330938133090076,0.054286500457410236,0.9338518563871004,0.8442393179258632,0.9729226494676475,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(O)C#C,0
1758,0.38185556264898945,0.018189720887360705,0.6189721174939864,0.6919802114613633,0.5076207192431794,COCCO,1
934,0.5536971292598682,0.05119232930178358,0.860415526186046,0.8442410391225326,0.7701081197442613,CCC(C)[n]1[n]c[n](c1=O)-c1ccc(cc1)N1CCN(CC1)c1ccc(O)cc1,0
840,0.5290263158430073,0.052715178705959265,0.8676734066548076,0.16489609136637032,0.9497710953489262,CC1=CC(C)(C)Nc2ccccc12,0
1415,0.529717844894499,0.019691362850513427,0.6603220506568478,0.11093734428017729,0.7142801443688657,CCN(C)C,1
2291,0.9942763920033237,0.08984831384701614,0.6189721174939861,0.9946764104199812,0.7133708240361367,FC(Cl)Cl,0
811,0.38338211908738673,0.05151801396377187,0.9151558011142584,0.8442390907465092,0.9523737171140566,CC12CC=C3C(CCC4CC5(CCC=43)OCCO5)C1CCC2=O,0
1466,0.384615261524448,0.04072502505459824,0.7451323684128511,0.8444034102328031,0.7197317470226747,CCOC(=O)/C=C/C(=O)OCC,1
1093,0.5327354186204749,0.04121590244096818,0.7059279565365552,0.6957019715713365,0.5328618247704143,CCCCCCCC/C=C/CCCCCCCC#N,1
1769,0.530254172540737,0.04835343842454032,0.8443131326720458,0.8444081837396016,0.7618585219226671,COCc1cc(c([n]c1)C(O)=O)C(O)=O,0
2176,0.05142156531010622,0.051591763926639,0.7838869961866185,0.12576543661949066,0.7506133532833198,Cc1ccccc1C,0
1190,0.3842588230978765,0.038503921725307144,0.7355142966701167,0.8442401700057083,0.7188511270547994,CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC,1
62,0.05226532069084655,0.052438312026691636,0.8390687943663061,0.12182151074971923,0.741377358257519,C1C=CCCC1c1ccc(cc1)C1CCCC=C1,0
2430,0.5288058114230547,0.03133117517620898,0.6857759541504093,0.3896436458351594,0.5183852403499001,NCCCCCCCCN,1
2795,0.38423393512694526,0.20063810361806383,0.6797461866305621,0.8442421245440821,0.7179508187642842,OC(=O)CCS,1
2387,0.52864435373789,0.08636477324288028,0.6603220506568478,0.8442392564637791,0.7179396955436564,NC(=O)CCl,1
185,0.38461622384194083,0.04325172565296054,0.7544172279371322,0.8444036382569653,0.7401247699425806,CC(=C)C(=O)OCCCCOC(=O)C(C)=C,1
1604,0.5308028129425022,0.3215945350785973,0.8491244195015931,0.8439862253888268,0.9557943104157758,CN(C)P(=O)(N(C)C)N(C)C,0
20,0.38166573876424703,0.22592231690940612,0.856319064965147,0.31471378762656177,0.7700250061240522,Brc1cc(Oc2ccc(Br)c(Br)c2Br)c(Br)c(Br)c1,0
401,0.38343885469226,0.31910218512087934,0.8927395474256953,0.3161845061149524,0.9521501230996159,CC(C)(C)c1cc(C)cc(c1OP1OCC2(COP(Oc3c(cc(C)cc3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C,0
1362,0.38484241371043204,0.03178291753936319,0.7452453922258329,0.8444045435499856,0.719252369462572,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,1
467,0.38129817098285823,0.05517763278056326,0.7857324789593177,0.6921192553647824,0.9500299419704946,CC(C)(O)C#CC(C)(C)O,0
328,0.3856723836115892,0.04797684076737474,0.8427688819076388,0.844405097877581,0.7689903655099403,CC(=O)c1c(O)cc(C)oc1=O,1
390,0.3971955210058975,0.050379736341644665,0.8034761174121847,0.8442392496443869,0.9495130502138373,CC(C)(C)OOC(=O)c1ccccc1,0
524,0.3832939807124469,0.028928545417790497,0.6189721174939861,0.8442388402740926,0.7170600778181059,CC(C)=O,1
2512,0.9952318472169628,0.050609774505350036,0.8282572998970174,0.9955185589247777,0.9507073899850109,Nc1cc(ccc1)C(F)(F)F,0
1722,0.38465818713381017,0.05148635284826336,0.824527572575494,0.8444034935530593,0.7443310429116401,COC(=O)c1cc(ccc1)C(=O)OC,1
2639,0.3842547132295926,0.02686593086661415,0.7632499989519741,0.8442388883575538,0.718870875523354,O=C1CCO1,1
1329,0.529717854269768,0.027607586846978005,0.6903736904571111,0.11078965920037057,0.714292585949547,CCCCN(C)C,1
1193,0.034986391294750785,0.03510219164737516,0.7086128450059052,0.08982728557743444,0.5234286799160841,CCCCCCCCCCCCCCCCCCCCCCC,1
2937,0.3811138328116286,0.050148450224335395,0.7632499989519741,0.6919803418303485,0.7217441517833104,OCc1ccccc1,1
513,0.04853497666089268,0.04869562104873687,0.7554383247827542,0.10993450687877973,0.7237947738992061,CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,0
1294,0.38406608601218384,0.32186877580289913,0.7578955201618133,0.8439911212783111,0.9519963405954323,CCCCCCCCP(O)(O)=O,1
1150,0.383285904947269,0.03292781990687066,0.6968077282377033,0.8443212394221311,0.5203208356546111,CCCCCCCCCCCC=O,1
36,0.3816539452861778,0.05125964294247504,0.7840535964297174,0.31455259304353056,0.7222502676914105,C(OCc1ccccc1)c1ccccc1,0
374,0.38428361090644714,0.03696949451224463,0.7822064991463572,0.844239254115158,0.9495131877087514,CC(C)(C)CCCCCC(=O)OCC1CO1,0
105,0.5327345320321015,0.04073232981588115,0.5782266431315041,0.6957017977521205,0.5113228124803961,C=CC#N,1
3078,0.5296911710874386,0.2047447648850405,0.7990895676069828,0.16750682523586377,0.7244306688704346,S=C(Nc1ccccc1)Nc1ccccc1,0
209,0.38112055943349743,0.05208632778006195,0.7990895676069827,0.691997370846629,0.7409308013048537,CC(=C)c1ccc(O)cc1,0
536,0.5806506274255159,0.05116692395158651,0.8494313830260526,0.844240006064662,0.7521093240674027,CC(C)C(Cc1ccc(OC)c(c1)OCCCOC)CC(N[N+]#N)C1CC(C(C)C)C(=O)O1,0
1566,0.5328303622512212,0.020580914884699986,0.7564972372582828,0.5421612123778728,0.7384744689744823,CN(C)C(=N)N=C(N)N,0
388,0.38173238963079736,0.031909873167022984,0.7547488632744727,0.6919803297107217,0.9495113134354192,CC(C)(C)OCCO,0
1413,0.5286328160480616,0.019303595714899535,0.5053886176234343,0.38947829821668634,0.47833658529937917,CCN,1
459,0.3846169741355916,0.043340611355727476,0.8022535399315708,0.8444037103558659,0.9497410570091,CC(C)(COC(=O)C(C)=C)COC(=O)C(C)=C,1
1573,0.5332430443010931,0.0423696042790489,0.8210587461407668,0.84423909225095,0.9507086248834535,CN(C)C(=O)Nc1cc(o[n]1)C(C)(C)C,1
658,0.3811162924436302,0.036152622409039104,0.7679607448629477,0.6919662987166098,0.7194004693531765,CC(CC(C)C)CC(O)CC(C)C,1
1803,0.38333831507762417,0.05292243202661462,0.846674603146832,0.8442391377070662,0.760077588299146,COc1cc(O)c(cc1)C(=O)c1ccccc1,0
2457,0.5285198389769525,0.2080460247594818,0.817735960842041,0.8451379903069198,0.9556159696874756,NS(=O)(=O)c1ccccc1,0
128,0.3811134501115889,0.037890006673168386,0.5782266431315041,0.6919802177609651,0.502586144955092,C=CCO,1
718,0.3812972659995504,0.033680327023807466,0.7679607448629481,0.6921222552992278,0.94951571643743,CC(O)CC(C)(C)O,0
67,0.038114818378661486,0.03824097341338689,0.8229284651304061,0.03994353073813148,0.7371350753176678,C1CCCC2CCCCC21,0
1873,0.5286335394412394,0.04961730900937017,0.8069613639327942,0.3894790596444264,0.7513353708812204,COc1ccccc1OCCN,0
1024,0.3846191140535895,0.035290879841733236,0.764871558672543,0.8444041558206397,0.7195759885143085,CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,1
715,0.3813279139335424,0.02922883163749035,0.7147274373120511,0.6921332409649227,0.7355141257349201,CC(O)C(C)O,1
2657,0.5297027205221072,0.024728362570262008,0.7508222412764073,0.8442388643730003,0.718832652129597,O=C1NCCCN1,1
2012,0.5286356986541105,0.05179337599120065,0.8025770095358823,0.3895376654255097,0.7510724973590708,Cc1cc(N)c(C)cc1,0
2832,0.5302565690335141,0.054349576921010445,0.8431820447655234,0.8442424222926157,0.7546435924170122,OC(=O)c1ccc2ccccc2[n]1,1
3122,0.5378307766039474,0.20787785183323826,0.8678037558760441,0.9946948635560862,0.9558443755688617,[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1,0
1288,0.3846204166101579,0.03475384999089953,0.7390998009650123,0.8444043959987011,0.7192504940679327,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,1
1989,0.5607820453660906,0.052353131598782465,0.8484229302649676,0.8442392140330848,0.7566257366050886,Cc1cc(C)c(cc1)/N=N/C1C(=O)N(N=C1C)c1ccccc1,0
2188,0.38112043950426866,0.05064403528895889,0.7838869961866185,0.6919972157007369,0.7506133532833198,Cc1ccccc1O,1
2591,0.5303921835731629,0.05268495626023584,0.832867537138881,0.8444039193867123,0.739850223220683,O=C(Nc1ccc(Cc2ccc(cc2)NC(=O)N2CC2)cc1)N1CC1,0
819,0.3844276537171174,0.05172065436780782,0.9398130491286568,0.8445686252076465,0.9735454367244039,CC12CCC3C(C=CC4=CC(=O)C=CC43C)C1CCC2(OC(C)=O)C(C)=O,0
1906,0.5302092214247214,0.024833380131021487,0.7798813458326882,0.6921395371455338,0.9497387970555328,C[N+](C)(CCO)CCCO,1
2402,0.5286344068491475,0.027416074052240114,0.7336251309521543,0.8442423117717743,0.73773781302796,NC(CO)C(O)=O,1
1120,0.3846283470847265,0.03984445677370119,0.7687676903356611,0.8444058458483694,0.7196211072156926,CCCCCCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC)CCCCCCCCCC,1
1986,0.5286356979227502,0.05181938180870099,0.8025770095358823,0.38953767686097107,0.7510724973590708,Cc1cc(C)c(N)cc1,0
693,0.38423573000178823,0.09032900606434402,0.7773832130211163,0.8442421387065835,0.9506939744230102,CC(Cl)(Cl)C(O)=O,0
56,0.5305014713456684,0.023941267888559603,0.6189721174939864,0.8443212844932397,0.52764040335719,C/C=N\C=O,0
333,0.3836901580627283,0.20328015479448674,0.8681247393639466,0.8445707389991504,0.7558852927004528,CC(=O)c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccc(cc1)Sc1ccc(cc1)C(C)=O)c1ccc(cc1)Sc1ccc(cc1)C(C)=O,0
533,0.5679857169746758,0.05500581863765014,0.8614064515016295,0.844406774963083,0.762580792615701,CC(C)C(C(O)=O)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC,0
2692,0.5309277944774422,0.32784206356735807,0.8533473253094331,0.8448072628110572,0.952463236544284,O=C=Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N=C=O)Oc1ccc(cc1)N=C=O,0
592,0.38425361128263,0.08654965664321368,0.7528664876490262,0.8442390347140794,0.7378160362881235,CC(C)COC(=O)C(C)Cl,1
2516,0.5286362068960857,0.08703003086037131,0.8192404277822307,0.844242356404602,0.7516018825217333,Nc1cc(ccc1Cl)C(O)=O,0
322,0.39846199577215957,0.022732587014407724,0.6603220506568478,0.844239247806482,0.7179396955436564,CC(=O)OO,1
1775,0.3849080649008516,0.3213906770976516,0.8557055422430175,0.8439871357270474,0.9524491659868825,COP(=O)(O/C(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl)OC,0
739,0.38535808439234787,0.2012595719653545,0.8366581723685471,0.8447341196925835,0.9501981072901087,CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S,1
3132,0.5378159790288328,0.04972020475936817,0.7990895676069827,0.9946941925243713,0.7409308013048537,[O-][N+](=O)c1ccc(O)cc1,0
2262,0.27673443951090126,0.08771544566696032,0.7773832130211159,0.12320949743064138,0.7259847540257781,Clc1cc(Cl)ccc1,0
51,0.3842344542605356,0.04480140776062491,0.6968077282377033,0.8442422780634578,0.7180242638617167,C/C=C/C=C/C(O)=O,1
871,0.3849831283679328,0.04506071935640238,0.8450773999302628,0.8444038828381593,0.7520337133274754,CC1CC2C(CC=1)C(=O)OC2=O,0
427,0.38287630757878155,0.3188995643008438,0.8829157101562916,0.31569729326699014,0.9525568892808914,CC(C)(C)c1cc(ccc1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C,0
1777,0.38423575096384077,0.32163952235847554,0.8503649383899818,0.8439867696497219,0.9550480009983036,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0
2218,0.27822514508346874,0.09196654832737172,0.9445812252601349,0.11807742737692292,0.9830092350186626,ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl,0
1306,0.528632902406402,0.030129344379192236,0.6603220506568479,0.3894778170004076,0.5146261173731113,CCCCCCN,1
2716,0.38485161344006036,0.32139180004795836,0.8162179722764126,0.8439871230078628,0.9524458613698662,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,0
634,0.05720953490827929,0.05739889094275841,0.843182044765523,0.126960477126931,0.7545916365913116,CC(C)c1cc2ccccc2cc1,0
2947,0.38410020665319466,0.32176282026051223,0.898510265904256,0.8439890526182081,0.9534291953042195,OP1(=O)Oc2ccccc2-c2ccccc12,0
1713,0.5321109714804693,0.05110100832600689,0.8182763506958882,0.8442393654777975,0.7550632839213343,COC(=O)Nc1[nH]c2ccccc2[n]1,0
1512,0.38431348849257274,0.023217163942977848,0.7074525425520785,0.8442393278415372,0.7179538684762607,CCOCCOCCOC(C)=O,1
3106,0.5378233543746425,0.08737785650499186,0.8468355633058148,0.9946946310603155,0.758060452041606,[O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O,0
1996,0.5323384184645361,0.04815002161336951,0.8399268315983012,0.8442406381400538,0.9495184205574282,Cc1cc(CC(C)CC(C)(C)C)[n](O)c(=O)c1,0
269,0.5292315338274305,0.024464850032860086,0.714727437312051,0.8444030301309828,0.7183245568292197,CC(=O)NCCNC(C)=O,1
281,0.5607880292494101,0.22477392175403954,0.8631185706268036,0.9948539967388341,0.7671665531468601,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)N(CC)CC,0
1005,0.39719562579752976,0.03465659947686156,0.7983751896190555,0.8442392490242823,0.9497394038293806,CCCCC(CC)C(=O)OOC(C)(C)CC,0
2980,0.3813046315247921,0.08986202583641795,0.875358763290788,0.6921579469404678,0.7760484439060781,Oc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(Cl)c(Cl)cc1Cl,0
1077,0.5292107541758906,0.05109620223504896,0.8159958034405187,0.1658443185374424,0.7253323542779836,CCCCCCC(C)Nc1ccc(cc1)Nc1ccccc1,0
611,0.529023871827274,0.028045333438278197,0.7147274373120511,0.16431390138661847,0.7168094581176356,CC(C)NC(C)C,0
2137,0.5611295794457183,0.20847959115372094,0.9030344423389517,0.8457988132018379,0.956546807951569,Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1C)-c1cc(C)c(cc1)/N=N/c1c2c(ccc1O)cc(cc2S(O)(=O)=O)S(O)(=O)=O,0
2891,0.3817297347452322,0.029586138188838207,0.7319513482760182,0.691980271144897,0.7160939694347823,OCC1CCCO1,1
317,0.5607819203379694,0.22499009927647373,0.8485706458326939,0.9946950404352386,0.7642052412705259,CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
2349,0.5327489110795618,0.20613198048988912,0.8171328715892193,0.6957012886112591,0.7550423332890969,N#CSCSc1[n]c2ccccc2[s]1,0
1405,0.38196744021574247,0.026934149770956928,0.7383132106539324,0.6919664208813652,0.7154812026728458,CCCOCC(C)OCC(C)O,1
2410,0.531803164880976,0.030628972280684064,0.7496570458999753,0.8442423949268105,0.7377595233255069,NC(N)=NCCCC(N)C(O)=O,1
2129,0.3848152494738999,0.2094592456126737,0.826037796866572,0.8451371199194819,0.9556164404839578,Cc1ccc(cc1)S(=O)(=O)Cl,1
997,0.029219599536196572,0.02931631256674272,0.6189721174939864,0.08992113661229814,0.5076207192431794,CCCCC,1
1578,0.5297199058572195,0.031794212977212855,0.7939132672310637,0.6919802959477183,0.9508917132057606,CN(C)C(C)(C)CO,0
1983,0.05332407268779882,0.053500568353468725,0.8229284651304061,0.11165126846580556,0.7554516831095168,Cc1cc(C)c(C)cc1C,0
1910,0.5285437455968549,0.6270828404055111,0.799089567606983,0.1630613343353989,0.9509593347399404,C[Si](C)(C)N[Si](C)(C)C,0
1478,0.3842929787780087,0.030544691793046252,0.7787396230048522,0.8442390507502602,0.7385416682898682,CCOC(=O)C1CCCO1,1
1269,0.38111397495383814,0.032204174157288046,0.6903736904571112,0.6919803992624171,0.5190842506542316,CCCCCCCCCCO,1
336,0.38329378818812154,0.08704353860538461,0.8102092561173374,0.8442388912464316,0.7571942322242586,CC(=O)c1ccccc1Cl,0
719,0.3812954618367521,0.03031565702482958,0.7147274373120511,0.6921253402445076,0.7168094581176356,CC(O)CC(C)O,1
2801,0.5290324695894046,0.05038950741845022,0.7969249687611881,0.8444055235070582,0.7412201670982326,OC(=O)CNC(=O)c1ccccc1,1
482,0.02695148035325068,0.20342441651784887,0.7632499989519741,0.09099025722754897,0.9497363567325201,CC(C)(SC)SC,0
989,0.5286331391350951,0.03401784186587142,0.7396650219051226,0.3894780354142985,0.7160909562045338,CCCC(CN)CCCCC,1
1350,0.38425511884613606,0.04124574838029327,0.7329787018932332,0.8442394903326391,0.7188400881355229,CCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,1
3067,0.38427595968533,0.05072843464707155,0.826598037186054,0.8442394187563518,0.7573581411835882,Oc1ccccc1C(=O)OC1CCCCC1,1
978,0.02774811905922947,0.02783996168297498,0.5782266431315041,0.09040903362514444,0.4990038092811717,CCCC,1
1831,0.38334244709211074,0.05077857726700846,0.8223933405820476,0.8443213006625649,0.7517934058073701,COc1ccc(C=O)cc1OC,1
631,0.5378141615062817,0.026523712116358844,0.7147274373120511,0.9946940157454924,0.7373682436332522,CC(C)[N+]([O-])=O,0
2498,0.5286359643882488,0.08887252912951688,0.8229284651304061,0.3895376555949074,0.7554516831095168,Nc1cc(Cl)c(Cl)cc1Cl,0
929,0.5286338211232562,0.028846507407572775,0.6603220506568478,0.38943419980066485,0.7142801443688657,CCC(C)N,1
1588,0.5297479677692523,0.02457188265095711,0.6903736904571112,0.3894778586269412,0.7142925859495466,CN(C)CCCN,1
601,0.3821798851756628,0.3295915032135536,0.7913175377868524,0.31491913885332734,0.9522208065395115,CC(C)COP(S)(=S)OCC(C)C,0
2785,0.3845786085276739,0.03104155000080533,0.714727437312051,0.844407710509214,0.7183245568292197,OC(=O)CCCCC(O)=O,1
2677,0.38329333361807016,0.059821363557630014,0.911681530346596,0.84423902058099,0.7799999398149651,O=C1c2cccc3cccc(c32)-c2ccccc21,0
1563,0.5286317327299117,0.0033160302316414536,0.35736371865602556,0.38965759956712553,0.26237245419632776,CN,1
785,0.5290952968594653,0.03638622702049016,0.8555895553936463,0.38943401603732264,0.951205161940619,CC1(C)CC(N)CC(C)(C)N1,0
2200,0.27832429645025414,0.09126426009154504,0.7632499989519741,0.02013348438794632,0.7447453959342575,ClC(C(Cl)Cl)C(Cl)Cl,0
2329,0.5327530367975433,0.050489667273608874,0.8646068453422058,0.6957018519318039,0.7558516010330171,N#CC1CCCC2OCC(c3ccccc3)N21,0
2583,0.3832934628847524,0.08787928222414398,0.8269757172899981,0.8442387651970846,0.7575958789047188,O=C(CCl)c1ccc(Cl)cc1Cl,0
2009,0.38112074699517917,0.08701870392503358,0.8025770095358827,0.6919972483797359,0.7510724973590714,Cc1cc(Cl)ccc1O,0
29,0.38250916708774785,0.053082828545904404,0.7707046681041195,0.3980889699195871,0.7161039369694646,C#CCCOC1CCCCO1,1
1053,0.030179825386928094,0.03027971663872292,0.6439471700538358,0.08982525158490826,0.5120321964178712,CCCCCC,1
2440,0.5294360131509612,0.02112920259120904,0.6857759541504093,0.3896438862912457,0.5183852403499001,NCCNCCNCCN,0
697,0.27787176756972753,0.08895243241810857,0.7908148693946513,0.0896466114694702,0.7372568150445781,CC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(Cl)CCC(Cl)CCC,0
2344,0.5334131025040856,0.03248485606612794,0.7632499989519744,0.6962386345193629,0.716536685387327,N#CCN(CC#N)CCCN(CC#N)CC#N,0
3026,0.38112060661757763,0.0870118517066304,0.7755101766658687,0.6919972670597012,0.7226892769871818,Oc1ccc(Cl)cc1,0
2216,0.2782373543974126,0.09239741309419225,0.8491647063705624,0.07950942183847007,0.9522362957740409,ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,0
2374,0.5454419302465028,0.20848815197460357,0.8895068955228517,0.8459001254901413,0.9562098034727358,N=C1C=CC2=CC(=CC(=O)C2/C/1=N\Nc1ccc(cc1S(O)(=O)=O)Nc1[n]c([n]c(NCCS(O)(=O)=O)[n]1)N(CCO)CCO)S(O)(=O)=O,0
2212,0.2779341444405903,0.09019970202550653,0.8563137355312433,0.12566120673993839,0.7617163991779894,ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1,0
2086,0.5316370940770545,0.05249853151150996,0.8428404007049332,0.8442406474705539,0.7581690712999151,Cc1cc2[nH]c(=O)[nH]c2cc1N,0
2409,0.5338929451208805,0.025609181932381042,0.6797461866305621,0.6957031489268041,0.7210160021354193,NC(N)=NC#N,0
369,0.5302106457289102,0.052328512313354225,0.8517571674328546,0.31482402540706755,0.9519510450743565,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc1ccccc1,0
2178,0.38423490432778484,0.05160297030927796,0.8102092561173379,0.8442423048594108,0.75719423222426,Cc1ccccc1C(O)=O,1
352,0.38423436199793537,0.03625675419858193,0.7773832130211163,0.8442421477898945,0.9506939744230102,CC(C)(C)C(O)=O,0
455,0.5308236912723139,0.03756676104351364,0.8123563813552411,0.3147414336051685,0.9500898625088287,CC(C)(CN1CCOCC1)/C=N/CCCCCC/N=C/C(C)(C)CN1CCOCC1,0
1481,0.3847672472515984,0.031807485279087055,0.7773832130211163,0.8445830487989809,0.7400283067095464,CCOC(=O)CC(=O)C(=O)OCC,1
3061,0.38130027053595716,0.05721951442647444,0.8541910887936304,0.6921574096597974,0.7716750932734447,Oc1cccc2c1cccc2O,0
120,0.3817128533290082,0.04084569761349377,0.8185333672198211,0.3145017817926248,0.739289548897463,C=CC1CC2OC2CC1,0
1292,0.3861994596941316,0.2073659228292875,0.7579897417534687,0.8451425701318245,0.9544644071390063,CCCCCCCCOS(O)(=O)=O,1
1443,0.5295235899854891,0.029566647055658257,0.7676385979930546,0.8442386714363992,0.7385498608942601,CCN1CCCC1=O,1
1472,0.3846221804949157,0.08653490983900414,0.7883251068294722,0.8444036573010505,0.7470332290462938,CCOC(=O)C(Cl)C(=O)OCC,0
3022,0.381120593343077,0.22498277833301533,0.8025770095358823,0.691997236812149,0.7510724973590696,Oc1ccc(Br)cc1Br,0
94,0.055589886574008096,0.0557738817855688,0.8482220965046995,0.12662451253576387,0.7646260274735448,C1c2ccccc2-c2ccccc21,0
767,0.3842557191145879,0.04376663544379,0.8923077462634343,0.8442393570060196,0.973308691247784,CC1(C)C2CC(OC(C)=O)C1(C)CC2,1
287,0.5290345532245366,0.04973295133557809,0.8011361880642068,0.8442391261409647,0.7242512976500924,CC(=O)Nc1ccc(cc1)OCC,0
597,0.5607763744285132,0.05092796467258248,0.8217073643960143,0.3153635604980797,0.7401260271283905,CC(C)COC(C)OCCN(CC)c1ccc(cc1)/N=N/c1ccccc1,0
411,0.38130215872844975,0.2017448950956669,0.875358763290788,0.6921584059149487,0.951103047797395,CC(C)(C)c1cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)cc1O,0
1686,0.3811111027883807,0.0022207508169924117,0.35736371865602556,0.6920304850292659,0.26237245419632776,CO,1
1547,0.3811212538565103,0.053688274585150686,0.8803564959841298,0.6919975090027386,0.9511502578263181,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2225,0.27797722599115193,0.09166862168971729,0.6603220506568478,0.10298623229199697,0.7209754410869574,ClC=C(Cl)Cl,0
971,0.38255378115357797,0.03486608727753521,0.824527572575494,0.6919804120364405,0.9501901351976436,CCC1(CO)COCOC1,1
2145,0.5286361896257499,0.05180915598565122,0.8228223707954923,0.844239186307645,0.7516279100325113,Cc1ccc(cc1N)C(=O)OC,0
3010,0.38427671333470403,0.0508893431683336,0.8192404277822307,0.8442426124543618,0.7516018825217333,Oc1cc(ccc1O)C(O)=O,1
2401,0.5607779679466289,0.05106791702529512,0.8369772673055613,0.844239774961929,0.769718572772386,NC(CO)C(=O)/N=N/Cc1ccc(O)c(O)c1O,0
1683,0.5291270206996486,0.05067515541836626,0.8043809153280221,0.8442423436320936,0.740937706551815,CNc1ccc(cc1)C(O)=O,0
762,0.38438001235349395,0.043002121434265406,0.8572396943171786,0.8442391705260128,0.9525360058209589,CC1(C)C2C(O)OC(=O)C12,0
1666,0.5291339347154533,0.023362877874485877,0.6603220506568478,0.8442388405913934,0.7179396955436558,CNC(C)=O,0
963,0.5286339167835674,0.028382316401365015,0.6903736904571112,0.6919802553302935,0.7151786055267791,CCC(N)CO,1
236,0.3832930086752677,0.03977887886490811,0.6603220506568478,0.8442387771204558,0.7179770665414216,CC(=O)C=C,0
174,0.38425416249297584,0.042634580415179424,0.7903492591832065,0.8442391554652329,0.7396228347823587,CC(=C)C(=O)OC1CCCCC1,1
221,0.5611324913895239,0.08747367043540516,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
1444,0.5295137737692657,0.02947091543576119,0.7632499989519741,0.09574728873931745,0.7160908689159464,CCN1CCCCC1,1
1310,0.5295182319224043,0.05381334929445358,0.8662832473105109,0.8444045028409854,0.7657160167201166,CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC,0
1272,0.03361110100671971,0.2164798015078218,0.7080704273916115,0.08982304133100408,0.5231529425266285,CCCCCCCCCCSSCCCCCCCCCC,0
1346,0.3850453585513933,0.03511201285923088,0.8442145473991884,0.8445690716668137,0.951158763305337,CCCCOC(=O)C(O)(CC(=O)OCCCC)CC(=O)OCCCC,0
1922,0.5538549414939453,0.2247524807013681,0.8564219629718749,0.8444042874165418,0.7844143153514183,C[n]1c(C)c(NC(=O)C(C)Br)c(=O)[n]1-c1ccccc1,0
2745,0.3833088394990263,0.20500309782817594,0.9359915274026849,0.8442405905210009,0.792660538164279,O=c1c2ccccc2c2ccc3[s]c4ccccc4c4ccc1c2c43,0
431,0.3832861941889303,0.05205588004420708,0.8321707900222192,0.8443213136043468,0.950707883382374,CC(C)(C)c1ccc(CC(C)C=O)cc1,1
568,0.5295853658858798,0.05291740116032373,0.858485412430525,0.8444046902625952,0.761605406329846,CC(C)CC(NC(=O)Cc1ccc(c(c1)OCC)C(=O)OCC)c1ccccc1N1CCCCC1,0
2113,0.3811207792647897,0.052247960324762865,0.8449641442865432,0.6919973715594862,0.9507383306556243,Cc1ccc(c(O)c1)C(C)(C)C,0
1501,0.5286468559982307,0.018978962838460123,0.6797461866305622,0.8442396761287776,0.7179508187642851,CCOC(N)=O,0
1187,0.03443894558859517,0.03455293396795345,0.7067445223630443,0.08982253836696666,0.522584907611828,CCCCCCCCCCCCCCCCCCCC,1
2700,0.38328632569481336,0.08776977061271007,0.8177359608420409,0.8443211928062517,0.7634224699731079,O=Cc1c(Cl)cccc1Cl,0
1587,0.5297187826784957,0.055768664733354845,0.8617786060850069,0.12652639216502734,0.7645013430877908,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
2739,0.9942767385949223,0.04045597335084761,0.8025770095358823,0.9946916027266786,0.7528697844119872,O=c1[nH]cc(F)c(=O)[nH]1,0
1857,0.5378168887532087,0.05093192726220036,0.8404632498021493,0.9946944521782928,0.758054681385395,COc1ccc(cc1[N+]([O-])=O)C(O)=O,0
2361,0.5327350443607517,0.051038667953280714,0.7840535964297174,0.6957093948083463,0.7232194779386515,N#Cc1ccc(O)cc1,1
2228,0.27790341908505845,0.09033418528128179,0.6603220506568478,0.026081186771805598,0.7142801443688657,ClCC(Cl)Cl,0
2749,0.530270912166348,0.04502100191596442,0.7508222412764073,0.8442402976216286,0.7244181922789384,O=c1cccc[nH]1,1
274,0.5607902857355782,0.22477497924166168,0.8716896548173275,0.9948550673979923,0.7673818228099346,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(CC(=O)OC)CC(=O)OC,0
827,0.5305058546379247,0.04482880692051261,0.9278673416802485,0.8444061560003453,0.9527421534842471,CC12CCC3C(CCC4=NC(=O)CCC43C)C1CCC2C(O)=O,0
271,0.5291044713556547,0.0501354761925944,0.8204278263411902,0.8442391501087465,0.7514578556392908,CC(=O)Nc1cc(N)c(cc1)OC,0
2251,0.2792424658292365,0.09367414611333402,0.8526630801196085,0.10969962636405309,0.9507089465048594,Clc1c(Cl)cc(cc1Cl)C(Cl)(Cl)Cl,0
441,0.38112108488957963,0.05285278003192834,0.870636033769086,0.6919974329258716,0.9511479228953429,CC(C)(C)c1cccc(c1O)C(C)(C)C,0
2687,0.9952321990151254,0.08704361870308697,0.849638623778602,0.9955192040519429,0.9507392348589518,O=C=Nc1cc(c(Cl)cc1)C(F)(F)F,0
2522,0.9947552565686126,0.03912483306420461,0.8780666461447909,0.9950970988692307,0.952076095647253,Nc1cc[n](C2OC(CO)C(O)C2(F)F)c(=O)[n]1,0
1703,0.3846619826781539,0.027839258250550336,0.7412843120626682,0.8444035070449352,0.721320484242269,COC(=O)CC(=O)OC,1
2821,0.3856329241376768,0.2079039391729337,0.8378415894158219,0.8451985664201851,0.9556176030474781,OC(=O)c1cc(ccc1)S(O)(=O)=O,0
239,0.5290349201305755,0.0870209145068993,0.8273799536342864,0.8444036624614013,0.7518923296560847,CC(=O)CC(=O)Nc1cc(Cl)ccc1OC,0
2135,0.3856496205786053,0.2077569234662795,0.8725824634947408,0.8451385000371299,0.9558598184694477,Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC)C2OC(C)(C)OC21,0
132,0.5304094760992033,0.20789054867213208,0.859296310767624,0.8451376886234712,0.9558963657949727,C=CCOC1=NS(=O)(=O)c2ccccc21,0
2999,0.3811206165109793,0.08701293112078057,0.7773832130211159,0.6919972663895927,0.7259847540257781,Oc1cc(Cl)ccc1,0
2650,0.5290417122274067,0.04272097437426359,0.834598963737341,0.8444033490877407,0.7519205348213577,O=C1NC(=O)C2CC=CCC12,0
1367,0.5290340348618363,0.03879447655796586,0.7185713502454882,0.8442389494127795,0.7188596158795403,CCCCOCNC(=O)C=C,1
1781,0.563011673019,0.3292178446372916,0.8605105393557559,0.8442405064605365,0.9524445556892619,COP(=S)(OC)SC[n]1[n][n]c2ccccc2c1=O,1
565,0.38111613652982124,0.03297443822025342,0.7147274373120511,0.6919661705964644,0.7168094581176356,CC(C)CC(C)O,1
1075,0.9952344583477379,0.20174707224505006,0.89403958670308,0.9955210591553851,0.9507149196294492,CCCCCCC(=O)OCCN1CCN(CCCN2c3cc(ccc3Sc3ccccc23)C(F)(F)F)CC1,0
3012,0.3860572292293689,0.2082116278626009,0.8904618016846527,0.8454685800178892,0.9560507244586105,Oc1cc2c(cc(cc2cc1)S(O)(=O)=O)S(O)(=O)=O,0
2039,0.5631391603237494,0.052163076986064205,0.8515278133265909,0.6919976313611479,0.7600430408419426,Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1,0
1254,0.38550620288021964,0.20787133308081218,0.758071345834742,0.8451422105130124,0.9544649845869859,CCCCCCCCCCCCS(O)(=O)=O,1
2357,0.5327350849878512,0.08850113131362325,0.8086157884409674,0.6957017710598091,0.7510914681024655,N#Cc1cc(Cl)c(Cl)cc1,0
2671,0.5302594887254295,0.08811221880596165,0.9301993436740797,0.8445690350544,0.7861893701768173,O=C1c2c3[nH]c4c(cc(Cl)cc4Cl)c(=O)c3cc(Cl)c2C(=O)c2ccccc12,0
1918,0.5306256659041315,0.20406382590988975,0.7644748987190991,0.8442401609195709,0.753570875348772,C[n]1[s]c(Cl)cc1=O,0
919,0.39836752183797364,0.032824920058234286,0.7632499989519741,0.6923053510169836,0.9497363567325188,CCC(C)(C)OO,0
327,0.38329183538228495,0.20067013326001792,0.6189721174939861,0.844238728168889,0.7170600778181059,CC(=O)S,1
2053,0.5380993780980861,0.051003835468047654,0.8315304356468203,0.9948527672929144,0.7451040840133033,Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,0
1929,0.5315739204433108,0.032765872607144086,0.7103878615003509,0.2433301580146673,0.7209332760645926,Cc1[nH]cc[n]1,0
1376,0.3845417112716105,0.9994800518262401,0.8321234890877909,0.8444062554062546,0.9501989381657061,CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/C(O)=O,0
1469,0.38428531635069696,0.027655545977722018,0.7412843120626682,0.8442391304848311,0.7378012817539938,CCOC(=O)C(C)O,1
57,0.5493541213132045,0.017112602691361778,0.7297649316130721,0.9946941248334444,0.7230193786419123,C/N=C(\N)/N[N+]([O-])=O,0
2140,0.5378157580587399,0.05065731856724176,0.799089567606983,0.9946941377357337,0.7409308013048543,Cc1ccc(cc1)[N+]([O-])=O,0
1207,0.03790264241965069,0.038028095179860666,0.7126302849115416,0.08985600434148369,0.5277875740980577,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
807,0.38429585861123616,0.0508116060860056,0.8650120899748075,0.8442392301398529,0.9525345651466095,CC1(OC1C(=O)OCC)c1ccccc1,0
2819,0.5302537505251337,0.04731921420924606,0.8177359608420413,0.8444079458235372,0.743993899632863,OC(=O)c1cc(cc[n]1)C(O)=O,1
71,0.5290237681674106,0.03467187804650973,0.7990895676069831,0.16424172948628465,0.7186370700997414,C1CCCCC1NC1CCCCC1,1
1102,0.3843660108618283,0.04134907868248794,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
1844,0.532926160271129,0.05605902253532469,0.9050317510749875,0.8442404203742786,0.9537203613688493,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1)(c1ccccc1)c1ccc(cc1)OC,0
1684,0.5291265126918061,0.04942095358650084,0.7632499989519741,0.16704881918150002,0.7217441517833104,CNc1ccccc1,0
2364,0.532734823996766,0.05079452864395834,0.7632499989519741,0.6957016982660212,0.7218377545004938,N#Cc1ccccc1,1
2317,0.9953165698847868,0.01950098239861131,0.7412843120626684,0.9956021261660757,0.9495100052144626,FCC(F)(F)F,1
2538,0.5286357689305117,0.049757118186546045,0.7755101766658687,0.6919973152617034,0.7226892769871818,Nc1ccc(O)cc1,0
3057,0.38112112576578294,0.08849978903313271,0.8090074830168518,0.6919972407309284,0.7630870132144988,Oc1cccc(Cl)c1Cl,0
2237,0.3818727967695068,0.0866007004162796,0.6857759541504093,0.3147709083056055,0.5183852403499001,ClCCOCCOCCCl,0
1359,0.3819037638457403,0.027749879305701886,0.7384528811111427,0.31477511474616704,0.7165227212175398,CCCCOCC1CO1,1
831,0.38129865049744316,0.052560115002245666,0.9107168669355231,0.6921427743617711,0.952282763519449,CC12CCC3C(CCc4cc(O)ccc43)C1CCC2O,0
2703,0.5302513057319467,0.04634263255794985,0.7632499989519741,0.8443211466882343,0.7217796366011149,O=Cc1cc[n]cc1,0
2731,0.3847941756438371,0.20829109661954298,0.8647738666333158,0.8451374486358048,0.9569715067550421,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
676,0.528805936700437,0.033232568294558174,0.7185713502454882,0.3896437756178358,0.7151923967519946,CC(CCCCCCN)CN,1
1106,0.5286453718620856,0.04128542498203869,0.7130612426898225,0.8442398576841297,0.7179594433778035,CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O,1
2913,0.5295237308657881,0.029548669805194883,0.773164716498011,0.8442388380352948,0.738555423710689,OCCN1CCCC1=O,1
347,0.5318469279156699,0.08702359017014544,0.8499300812037192,0.8442390131731186,0.9507157559077226,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)[n]1cc[n]c1,0
2365,0.5327353546092946,0.22474136820489987,0.8423002318917907,0.6957020551939516,0.7580288022224273,N#Cc1ccccc1-c1ccc(CBr)cc1,0
276,0.5607892483852108,0.22477537994434954,0.8714045128866404,0.9948544728863946,0.7673729165811988,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(Cc1ccccc1)CC=C,0
1403,0.3842536977307103,0.025030815328278777,0.6903736904571111,0.8442391363642099,0.7179516124111254,CCCOC(C)=O,1
1370,0.38412010932560214,0.3208231322334764,0.7297649316130721,0.8439994003486118,0.7188341102578217,CCCCO[P+](=O)OCCCC,0
1083,0.3832854633943219,0.03111020508345297,0.6716240987153574,0.8443210842327653,0.5168369708806804,CCCCCCC=O,1
1806,0.9952341042914536,0.2078706192722241,0.8611895573212784,0.9955213495699733,0.9558932107261353,COc1cc([n]c(NC(=O)NS(=O)(=O)c2[n]cccc2OCC(F)(F)F)[n]1)OC,0
2953,0.5297101444096621,0.20791019441979458,0.8648144597353895,0.845199300954232,0.9556527321200458,OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)c(Cl)cc1,0
211,0.3832935705123579,0.05142854437869121,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
2585,0.38331336120171766,0.08741599779331144,0.6603220506568478,0.8442385870972833,0.7179396955436553,O=C(Cl)CCl,1
1638,0.5305418802051411,0.05757757794440527,0.9763830115712517,0.844407244201058,0.9585862999634324,CN1C2C3(CCN4CC=CC(CC)(C34)C(O)C2(O)C(N)=O)c2cc(c(cc12)OC)C1(CC2CC(O)(CN(C2)CCc2c1[nH]c1ccccc21)CC)C(=O)OC,0
137,0.532813369724908,0.03893335604678855,0.824527572575494,0.3151220100919332,0.7315203558676197,C=CCOc1[n]c([n]c([n]1)OCC=C)OCC=C,0
1257,0.5302099328029675,0.0330273069373368,0.7925082698403029,0.8442425399588462,0.9497450759655809,CCCCCCCCCCCC[N+](C)(C)CC(O)=O,1
2827,0.3842358989216499,0.08774344894403202,0.8229284651304063,0.8442423290771535,0.7574790025568369,OC(=O)c1ccc(Cl)cc1Cl,0
8,0.09384665337693132,0.22533130933009798,0.799089567606983,0.030053516430996796,0.950187854634315,BrCC(CBr)(CBr)CBr,0
1296,0.5299784700620718,0.22749794523856576,0.8387532370648684,0.09107157747870545,0.9720433443247133,CCCCCCCC[N+](C)(C)[B-](Cl)(Cl)Cl,0
2155,0.9942768829920814,0.053002392059375736,0.8616662585602181,0.9946769365466788,0.7599881850445516,Cc1ccc2CC(C)C(Nc3[n]c(N)[n]c([n]3)C(C)F)c2c1,0
3032,0.38129958371985806,0.04964995533112093,0.7755101766658687,0.6921571625436493,0.7226892769871818,Oc1ccc(O)cc1,1
1766,0.5338248708537825,0.024453617979144582,0.8590459724725772,0.315980349446362,0.7465119629353979,COCN(COC)c1[n]c([n]c([n]1)N(COC)COC)N(COC)COC,0
183,0.38425436256045353,0.04267258822932263,0.7481485501670201,0.8442393447709127,0.7394830694794707,CC(=C)C(=O)OCCCCCCCCCCCC,1
1167,0.3843654415169908,0.034882887204632285,0.817563933159658,0.8442400401399899,0.7500519709220332,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
2927,0.38552465430533056,0.20786878810872983,0.7508222412764074,0.8451419266385838,0.9544632353228601,OCCS(O)(=O)=O,1
686,0.3814710409168116,0.03418043634355028,0.7822338223275417,0.6922987472136932,0.9499623058832706,CC(CO)(CO)CO,0
1897,0.5308106710599545,0.04276385685451428,0.8122914572442173,0.8444044110828708,0.9503413594698813,C[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)C[N+](C)(C)CCCNC(=O)C(C)=C,0
66,0.04158144107793493,0.041719070177752116,0.6464770402217779,0.11846318481968685,0.5336804576763228,C1CCC=C1,1
2926,0.381113369954734,0.2006376533329705,0.5782266431315041,0.6919801336028092,0.4990038092811717,OCCS,0
1688,0.9947556094118322,0.05247035236511999,0.8579624626822087,0.995097323046342,0.9497539774399435,COC(=O)/C(=C/c1cccc2OC(F)(F)Oc12)/C#N,0
590,0.5290220037971594,0.03145198036843877,0.7147274373120508,0.16463185829926755,0.7146595857441143,CC(C)CNCC(C)C,1
2252,0.2770519163274825,0.0894153168549085,0.8090074830168518,0.12209111808492654,0.7630870132144979,Clc1c(Cl)cccc1Cl,0
1418,0.5295158884847111,0.20634929524653622,0.7508222412764073,0.09793361313581014,0.7381121442963864,CCN(CC)C(S)=S,1
2464,0.5347422110060696,0.025245699908533037,0.8315304356468205,0.39007469374772064,0.7328949541169199,Nc1[n]c(N)[n]c(Nc2[n]c(N)[n]c(N)[n]2)[n]1,0
1085,0.5297279506017611,0.03187343135383636,0.7476680037448915,0.8442388023612819,0.7378042335494644,CCCCCCCC(=O)N(C)C,1
3103,0.5607811463597363,0.08801541279754349,0.852150799841954,0.9946947059589522,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Cl)c1,0
2620,0.5295359653734066,0.04964029070396564,0.8355948102123711,0.8444034932105642,0.7546412305544844,O=C1C=CC(=O)N1c1ccccc1,0
893,0.38355271144913416,0.022482997338140298,0.7990895676069827,0.3163392804325207,0.7205461473924835,CC1OC(C)OC(C)OC(C)O1,0
2825,0.38458352543060537,0.08787320736041437,0.8936535599160924,0.8444083149346793,0.7844390842862624,OC(=O)c1ccc(Cl)c2c1c(ccc2Cl)C(O)=O,0
795,0.38344582175368913,0.32863234772242006,0.875358763290788,0.316067201122062,0.95406663072352,CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1,0
2986,0.5290348691294247,0.2251773825842709,0.849725424656473,0.8442392864931445,0.76662491348753,Oc1c(cc(Br)cc1Br)C(=O)Nc1ccc(Br)cc1,0
1634,0.5300860776160063,0.05953168088181826,0.9162216519145693,0.6919609111417618,0.9535300498048422,CN(c1ccc(c2ccccc21)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccccc1,0
1125,0.3842349231261757,0.03245751631908811,0.7074525425520785,0.8442423161204908,0.7179538684762607,CCCCCCCCCC(O)=O,1
862,0.5290425497352733,0.03984161052148261,0.851635418875399,0.8445682832995696,0.7514620248509277,CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1,0
1055,0.38498334842796256,0.031843124756501306,0.7564972372582831,0.8444040737150369,0.7213395679068186,CCCCCC(=O)OC(=O)CCCCC,1
2641,0.5299304941574947,0.05252061415064552,0.8704136180577045,0.8447337841175078,0.767127256881392,O=C1COCCN1c1ccc(cc1)N1CC(CN2C(=O)c3ccccc3C2=O)OC1=O,0
653,0.04058507288190727,0.04071940413407088,0.8270229042068469,0.09418067598005955,0.9512083703842747,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,0
836,0.38348620095110597,0.04640549812431466,0.8555895553936468,0.844402750035159,0.9509427608112313,CC1=CC(=O)CC(C)(C)C1=O,1
2614,0.3834894950046772,0.08972451968920492,0.8627523362794598,0.8444028290212671,0.7765135497883399,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,0
1179,0.38430138622749643,0.03448851610297676,0.746065640071159,0.8442397892582532,0.7189343388877696,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,1
2254,0.5302551524002319,0.08864111814106795,0.8025770095358823,0.24321242409232144,0.7510724973590706,Clc1c[n]c(Cl)c(Cl)c1,0
938,0.3811206343563618,0.05087525118659936,0.8043809153280219,0.6919973881038874,0.7397174407153708,CCC(C)c1ccc(O)cc1,0
1487,0.3842530719333759,0.08636460472873919,0.7038691215554549,0.8442389513394712,0.7188203537077607,CCOC(=O)CCl,1
1795,0.38428532296803697,0.05179284316348687,0.8193529041568264,0.8442426351874215,0.7514596730096132,COc1cc(/C=C/C(O)=O)ccc1O,1
1921,0.5323654578797856,0.04081538765079262,0.8451190867984808,0.8444056503172632,0.7753754123328822,C[n]1c(=O)cc(N)[n](C)c1=O,0
2961,0.3860886611128076,0.20820920260283504,0.8670195827204686,0.8455544634348964,0.956045499610583,OS(=O)(=O)c1cc(ccc1C=O)S(O)(=O)=O,0
305,0.3843257099777695,0.0450902964833535,0.933170465953538,0.8444039162045927,0.9535636199284743,CC(=O)OC1CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C,0
2562,0.528809606447942,0.05733498039552565,0.8541910887936304,0.3897069575113701,0.7716750932734447,Nc1cccc2c1cccc2N,0
769,0.046124822024962375,0.04627748911801971,0.9128724966759199,0.2422713847430695,0.9520806969460982,CC1(C)C2CC1CCC2=C,1
1035,0.38165824025475636,0.03525341525662756,0.7412843120626682,0.31486550325418505,0.7160913980339612,CCCCC(COC=C)CC,0
2909,0.5295143540538447,0.021605516212669484,0.7412843120626684,0.6922986262770502,0.7161011243850195,OCCN(CCO)CCO,0
3130,0.537816081657235,0.08772872322224995,0.8229284651304063,0.9946941581284539,0.7574790025568369,[O-][N+](=O)c1ccc(Cl)cc1Cl,0
2425,0.5288071756358463,0.031191733534045862,0.7463975514599532,0.8442422911161889,0.737744889024091,NCCCCC(N)C(O)=O,1
2879,0.38164969867717646,0.033627691081338895,0.799089567606983,0.6924579917925013,0.950187854634315,OCC(CO)(CO)CO,0
2696,0.38330794524415346,0.03185725738451228,0.7319513482760182,0.8443210520065241,0.7161320067915331,O=CC1COCC1,1
355,0.3856734749417319,0.057677108855238135,0.8816705782352766,0.8447433247491116,0.9536540025454943,CC(C)(C)C1CC(CC(C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC1CC(C(O)C(C1)C(C)(C)C)C(C)(C)C)(COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2779,0.3842339102958583,0.22473898142666177,0.6603220506568478,0.844242092520892,0.7179396955436564,OC(=O)CBr,1
1321,0.5378237369151546,0.052111848205850575,0.8629285196119145,0.9946946590763461,0.7672179072608232,CCCCCN1C(=O)c2cc(ccc2C1=O)[N+]([O-])=O,1
2638,0.3842522407848543,0.02874456115687385,0.7103878615003509,0.8442389188100741,0.7188356057164633,O=C1CCCO1,1
1920,0.5330801742773739,0.044051760510139926,0.8814005557527679,0.8444057875116566,0.7873305789023016,C[n]1c(=O)c2c([n]c[n]2C)[n](C)c1=O,1
2389,0.5303206795086024,0.024611670335748237,0.7931215129481795,0.8445677150904878,0.7392177772545849,NC(=O)NC1NC(=O)NC1=O,1
302,0.38464104525548626,0.046122111020498735,0.8256151911478921,0.8444038399710787,0.765239860065926,CC(=O)OC1CCC(CC(=O)OC)C=1CCCCC,1
1327,0.276521789349355,0.08635806472871277,0.6189721174939864,0.08956711690749516,0.5076207192431794,CCCCCl,0
1581,0.5297230571534102,0.011059202573534377,0.7508222412764075,0.31581340179880424,0.736327750604573,CN(C)C(OC)OC,1
2089,0.5607861078658458,0.08705467458297877,0.9009212969093456,0.9948539109386207,0.9509273719994472,Cc1cc2c(cc1/N=N/c1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CC(C)(C)N2CCO,0
1728,0.5378239343336584,0.08759020180209942,0.8578302951073242,0.9946948104923938,0.7622417784385295,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)Nc1cc(Cl)ccc1Cl,0
233,0.38441443707540746,0.042890777965735816,0.8427688819076388,0.8445678178746683,0.7541686687434775,CC(=O)C1C(=O)C=C(C)OC1=O,1
1551,0.051936520521743024,0.05210842357227974,0.7913175377868521,0.24378916697866063,0.7235537151583586,CCc1ccc(C=C)cc1,0
3149,0.5381183529683113,0.049808994350011015,0.8300115097161912,0.9948527169321633,0.7615788712177642,[O-][N+](=O)c1ccccc1[N+]([O-])=O,0
2310,0.9952316672421637,0.05023247187802493,0.817735960842041,0.9955184418586187,0.9507064721114515,FC(F)(F)c1ccccc1,0
1335,0.5295140957250166,0.02871927146123343,0.7478964496127742,0.6919804468599735,0.7161028573565873,CCCCN(CCO)CCCC,0
747,0.3811187644130163,0.04432268341838708,0.778763486556125,0.6919598837922032,0.949745490879699,CC/C(/C)=C/CCC(C)(O)C=C,1
3170,0.5290268466902552,0.20174207108458364,0.8627523362794599,0.16557141583152216,0.7539197124793952,c1cccc2Nc3ccccc3Sc21,0
2515,0.537821039447651,0.049831629927377497,0.8015088924068288,0.9946941514315581,0.7415013020806622,Nc1cc(ccc1)[N+]([O-])=O,0
2604,0.39730044708273393,0.051470727607572375,0.8094788022366841,0.8444038018241353,0.7420180122116371,O=C(OOC(=O)c1ccccc1)c1ccccc1,1
2070,0.5329779875261353,0.08854378375432576,0.8403809357426193,0.844240263028663,0.7528385115111534,Cc1cc(ccc1C=C(C#N)C#N)N(CCCC)CCOC(=O)Nc1cc(Cl)c(Cl)cc1,0
1307,0.3811136459726461,0.03007693553585611,0.6603220506568479,0.6919802510789727,0.5146261173731113,CCCCCCO,1
878,0.38425667054395607,0.044825586397923556,0.8409402733422247,0.8442393640027128,0.9509048507272684,CC1CCC(CC=1)C(C)(C)OC(C)=O,1
424,0.38555571346520745,0.3205473440947441,0.9054792302429723,0.31847957305095476,0.9511269004673978,CC(C)(C)c1cc(cc(c1O[p]1oc2ccccc2c2ccccc2o1)-c1cc(cc(c1O[p]1oc2ccccc2c2ccccc2o1)C(C)(C)C)OC)OC,0
3166,0.05915930058357333,0.059355110085937246,0.8639468259028236,0.1262304063765242,0.7747234925818959,c1ccc2C=Cc3cccc1c32,0
991,0.3813261468113809,0.02951416959541142,0.7038691215554549,0.6921407650032437,0.7151901864197916,CCCC(O)CO,1
245,0.5290344420059023,0.04948074053213519,0.7868301123929439,0.8444034435012235,0.7236698784371142,CC(=O)CC(=O)Nc1ccccc1,1
998,0.5327346039297263,0.03318846754086313,0.6439471700538358,0.6957014197868514,0.5160123973336633,CCCCC#N,1
2511,0.528637412737718,0.20819443690077605,0.8907203181189897,0.8454687975800315,0.9560091499345127,Nc1cc(cc2cc(cc(O)c21)S(O)(=O)=O)S(O)(=O)=O,0
2520,0.5286366929290773,0.20790502251975412,0.8729015650350602,0.8451426371118131,0.9556196511107176,Nc1cc2c(cc1)cc(cc2O)S(O)(=O)=O,0
1502,0.3833562275941973,0.0198091517848048,0.7412843120626684,0.3162065726867417,0.7161011243850195,CCOC(OCC)OCC,1
2105,0.3811207568885431,0.08701686816333587,0.8025770095358823,0.6919972477073968,0.7510724973590696,Cc1ccc(Cl)cc1O,0
1206,0.0375673701971162,0.037691713250384395,0.7124097964648223,0.0898524556836047,0.527290744025371,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1816,0.5313150574642802,0.052272991642656585,0.8661997805989423,0.8442395675265655,0.7587375947157934,COc1cc(ccc1/C=C1\O/C(=N\C2CCCCC2)/N(C2CCCCC2)C\1=O)N(CC)CC,0
3137,0.5378169353964419,0.08774483264539851,0.8323367114438831,0.9946943598868103,0.7516073015371091,[O-][N+](=O)c1ccc(cc1)Oc1ccc(Cl)cc1Cl,0
542,0.38498447892178556,0.047888615511768706,0.9155321017960268,0.844404200122876,0.7635236420665311,CC(C)C1=CC2C3C(C1CC2C)C(=O)OC3=O,0
2945,0.529726649834914,0.3225688506160819,0.8229284651304063,0.844486870584795,0.9530196635177911,OP(O)(=O)CN(CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O,0
149,0.9942792736773711,0.20893187035405741,0.9086305155606585,0.9946940864894565,0.9567020814603484,C=CS(=O)(=O)CCOCCNc1[n]c(F)[n]c(Nc2ccc(cc2)/N=N/c2ccc(cc2)/N=N/c2cc(c3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[n]1,0
452,0.38112119611737016,0.052839208959914674,0.87052387119521,0.6919975663466578,0.951335905492639,CC(C)(CC)c1cc(ccc1O)C(C)(C)CC,0
2445,0.5288058400633129,0.01967693444719204,0.6603220506568479,0.38964404161450694,0.5146261173731113,NCCOCCN,0
3125,0.53783320508516,0.05136351652362031,0.8340546247568094,0.9946942020707812,0.7546982619565413,[O-][N+](=O)c1cc2[nH]c[n]c2cc1,0
254,0.3834912840091098,0.05062155720548661,0.7990895676069827,0.8444032942223301,0.741340521189777,CC(=O)CC(=O)c1ccccc1,1
1209,0.3811154705948976,0.03597752426502859,0.7108120856272898,0.6919810695165935,0.5250157035572471,CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,1
339,0.5295163146910444,0.028670851649475082,0.8043809153280218,0.8445737686971959,0.7462552250337489,CC(C(O)=O)N(CC(O)=O)CC(O)=O,1
159,0.05286467335852407,0.05303964847285314,0.8029889869287165,0.24401217182355509,0.7513594858373007,C=Cc1ccccc1C=C,0
2712,0.5483662831004699,0.05075224887879676,0.8315304356468202,0.844653433388199,0.748790291487145,O=NN(c1ccccc1)c1ccccc1,0
3011,0.5302881200387386,0.08703828567657618,0.8761019908791098,0.8442394791090395,0.7745616574223989,Oc1cc2[nH]c3ccccc3c2cc1C(=O)Nc1ccc(Cl)cc1,0
523,0.38425407019682734,0.0433900392010223,0.7147274373120508,0.8442392071662166,0.7210691723560652,CC(C)=CCOC(C)=O,1
2875,0.38210584739538334,0.032134477715892285,0.8117808188658455,0.6921253562891575,0.7503602900588587,OC1COC2C1OCC2O,1
734,0.381826543930885,0.02642932013870969,0.7147274373120508,0.6921253767264622,0.7146595857441143,CC(O)COCC(C)O,0
2960,0.5348086238159304,0.20821770217568814,0.8717928095748447,0.8454742598636209,0.9560680771016312,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N1CCOCC1)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N1CCOCC1,0
651,0.3833134815774475,0.08661143128899246,0.7831026992313663,0.8442387834363427,0.949516481734193,CC(CC(=O)Cl)CC(C)(C)C,1
2576,0.9963604989306241,0.034281000678224594,0.9110485087133314,0.9965782321222953,0.9821176189106098,O=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F,0
1496,0.3842738170149782,0.05063279730773457,0.8085663414639771,0.8442392974327675,0.7418459170860213,CCOC(=O)c1cccc(O)c1,1
3171,0.05087074403410763,0.20228783052954874,0.8627523362794599,0.1262180908765201,0.7539197124793952,c1cccc2Sc3ccccc3Sc21,0
2723,0.38256045298387686,0.32215882950857405,0.8899341326973828,0.8439864566291313,0.9559051605069233,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0
2813,0.5307418765953136,0.05057774686019617,0.8207844630475294,0.8442425121384707,0.7415876062229179,OC(=O)c1c[n+](Cc2ccccc2)ccc1,0
1383,0.028453146823519182,0.9992499330548186,0.7508222412764074,0.09004314407841466,0.7161037268672149,CCCC[Sn](CCCC)CCCC,0
1198,0.3842796348370867,0.03620756681400561,0.7311541612020627,0.8442399000677816,0.7188444236750531,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCO,0
1140,0.38564335777103365,0.20787263761815405,0.7875841161544631,0.8451983140395372,0.9544704842602559,CCCCCCCCCCCC(=O)OC(C)CS(O)(=O)=O,1
1171,0.03386305455239347,0.03397513680818326,0.7038691215554547,0.08981788053003084,0.521665951856624,CCCCCCCCCCCCCCCCC,1
3083,0.01439120080036127,0.2101955693265653,0.5053886176234343,0.17212158703098293,0.4920357675328105,S=C=S,1
1702,0.38475707441421747,0.03243837241559,0.7632499989519741,0.8445677044815663,0.7225422950242207,COC(=O)CC(=O)CC(=O)OC,1
1401,0.5302541758321326,0.04701925460441403,0.8235950036987747,0.8444037587493098,0.7425554613872042,CCCOC(=O)c1c[n]c(cc1)C(=O)OCCC,0
2207,0.27910212568562454,0.09348413165576136,0.817735960842041,0.12806040430169194,0.9507064721114515,ClC(Cl)(Cl)c1ccccc1,1
529,0.3842740947349039,0.03764941167101571,0.8269825461643073,0.8442393375163544,0.9509116437710017,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,1
2697,0.3835983005930239,0.023308533024607947,0.5782266431315041,0.8445113863450637,0.5056267223239961,O=CC=O,1
953,0.38499257129509923,0.03719528150905388,0.8286361265605461,0.8445699514580731,0.9501973667199286,CCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC,1
53,0.3817998510304492,0.051536789069924205,0.7939132672310636,0.3150874522586067,0.7235789032115975,C/C=C/c1ccc(cc1)OC,1
603,0.031231475617911064,0.3300327869133272,0.799089567606983,0.09186029544847504,0.9522286540816607,CC(C)CP(S)(=S)CC(C)C,1
1902,0.5303108658929485,0.050198713618455404,0.799089567606983,0.12808936496822623,0.9495168373568201,C[N+](C)(C)Cc1ccccc1,0
566,0.38425507281581783,0.03303668569588414,0.7508222412764074,0.8442392336585771,0.7199183630590168,CC(C)CC(C)OC(C)=O,1
1006,0.3842347090343474,0.03414001051821275,0.7600258115027629,0.8442422411993666,0.7381186464980565,CCCCC(CC)C(O)=O,1
2485,0.5286372770060797,0.22477650215513306,0.9182483132140425,0.8452666394612685,0.9556522666363657,Nc1c2c(c(Br)cc1S(O)(=O)=O)C(=O)c1ccccc1C2=O,0
2944,0.5299299656440044,0.3228048901728467,0.8229284651304064,0.8446542162620201,0.9533622466470915,OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O,0
591,0.3811135201682756,0.030396551193772436,0.6603220506568478,0.6919801728070519,0.7142801443688659,CC(C)CO,1
1617,0.5296166870637355,0.03386765664619967,0.7351084690642866,0.10533471908498918,0.7152090692990711,CN(CCCCCCCCCC)CCCCCCCCCC,1
2906,0.5295150181515673,0.024381592041776312,0.7679607448629481,0.8444081238076497,0.7209097128076745,OCCN(CC(O)=O)CC(O)=O,1
1474,0.3850422231534605,0.03477508322517153,0.8432480289217198,0.8445685114004184,0.951157527283568,CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC,1
1610,0.530366383127542,0.05315426317106836,0.8427688819076392,0.5421598019453003,0.7503097793874539,CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C,0
1194,0.035164899213079526,0.03528129040343142,0.7090915979901077,0.08982888828287008,0.5237002400787449,CCCCCCCCCCCCCCCCCCCCCCCC,1
2725,0.529815538221853,0.32152331884673285,0.8494553288296632,0.8439865677779259,0.9535811485491927,O=P1(NCCCl)OCCCN1CCCl,0
918,0.381118554185099,0.032954404415291516,0.7412843120626684,0.691959673343939,0.9495100052144626,CCC(C)(C)O,0
214,0.5607807995401983,0.051134599884307075,0.8416362036752756,0.9946949472789497,0.7533465027564192,CC(=O)C(/N=N/c1cc(ccc1OC)[N+]([O-])=O)C(=O)Nc1ccccc1OC,0
2629,0.3832925453910083,0.04547275482876956,0.8314163668286864,0.8442387420580044,0.7483725264488075,O=C1CCCCC1C1CCCCC=1,0
2226,0.2765253180727587,0.22474649009391479,0.5053886176234343,0.021765070015225374,0.47833658529937917,ClCBr,0
637,0.5286357353837938,0.050947463218773026,0.7990895676069827,0.3895384136049429,0.739384544081194,CC(C)c1ccc(N)cc1,0
135,0.3819036369955868,0.03790565511533894,0.7336888164624945,0.3147768238191554,0.7165222925004966,C=CCOCC1CO1,0
1884,0.3824681865895472,0.20547577502279474,0.6189721174939861,0.8440039171305445,0.7170600778181059,CS(C)=O,0
122,0.38328582466817007,0.03902680007630688,0.6939587569480274,0.844321221987391,0.5200433428714669,C=CCCCCCCCCC=O,1
2828,0.530253780705785,0.04696610206662716,0.8142223601261476,0.8444079455595253,0.742173839281851,OC(=O)c1ccc(c[n]1)C(O)=O,0
2726,0.52893269204346,0.20785401666810743,0.8709444696030337,0.845137956428949,0.9546929056017065,O=S(=O)(CCl)Nc1cc(Cl)c(Cl)c(Cl)c1Oc1cc(Cl)ccc1,0
2249,0.27768795254949064,0.09149610271770825,0.8627523362794598,0.08445337762310576,0.7820922596292341,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
1894,0.5304122959178077,0.012577599198975553,0.7147274373120511,0.09538895008447787,0.9492832493463869,C[N+](C)(C)C,1
1537,0.01874548870955972,0.20063976234053793,0.5053886176234343,0.08952970592437218,0.47833658529937917,CCS,0
538,0.5286342983809784,0.03317938910185164,0.7632499989519741,0.8442422080711063,0.7457167080194562,CC(C)C(N)C(O)=O,1
2693,0.5307245639588811,0.05740255027219021,0.8634011227300756,0.8446388578479447,0.7718980108366309,O=C=Nc1cccc2c1cccc2N=C=O,0
3080,0.5297099856868801,0.22594834682600629,0.8011530786905563,0.09653501757566516,0.7392198475999618,S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1,0
1470,0.3847302360521585,0.32921788942041846,0.82695204349562,0.8444037730861229,0.9524481073389927,CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC,0
497,0.38395373135187727,0.31910373702594513,0.8706274792968328,0.3167074626151931,0.9525495101778669,CC(C)(c1ccc(cc1)OP(OCC1(COC1)CC)OCC1(COC1)CC)c1ccc(cc1)OP(OCC1(COC1)CC)OCC1(COC1)CC,0
332,0.531845060480034,0.05105262311051251,0.8259029945028611,0.8442390465222982,0.7432195375554741,CC(=O)c1ccc(cc1)-[n]1c[n]cc1,1
2608,0.5302533346327718,0.051164385171251936,0.824527572575494,0.8442388984214291,0.7500057292153464,O=C(c1cccc[n]1)c1ccccc1,1
1495,0.3853587800390228,0.055778394387375196,0.8743099597390842,0.8447342760809238,0.7636790952740047,CCOC(=O)c1ccc(cc1C(=O)OCC)-c1cc(c(cc1)C(=O)OCC)C(=O)OCC,1
2898,0.9966918534533278,0.03419479982274143,0.9370679159408887,0.9969001795801293,0.9908067345529658,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
958,0.3848565563708992,0.32139091461914343,0.8400565692330513,0.8439873435143717,0.9524563376231046,CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCCC,0
1108,0.38111464461080224,0.04116219598092685,0.7059279565365552,0.6919807084691264,0.5328306999038244,CCCCCCCC/C=C/CCCCCCCCO,1
3082,0.529701432258745,0.20474223931861169,0.7103878615003509,0.1670782361471729,0.7188356057164633,S=C1NCCN1,0
468,0.5327349378497637,0.036046864774628595,0.7412843120626681,0.6957117292039502,0.9495281584330466,CC(C)(O)C#N,1
3099,0.5511590654869152,0.01129536357979849,0.8427688819076388,0.9951712906455292,0.7420006354416115,[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
1981,0.3833894579832986,0.3221579978477081,0.900920189646393,0.8443340097598886,0.9559152889595605,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,0
389,0.39836751873724063,0.031799817754195825,0.7412843120626681,0.6923053141109965,0.9495100052144637,CC(C)(C)OO,0
364,0.39836797427599047,0.03771889171218701,0.8092863430944637,0.6923054740692021,0.9510800341813677,CC(C)(C)CC(C)(C)OO,0
1676,0.5291247135300461,0.20786907558527584,0.7547488632744729,0.845141734749727,0.954463447871677,CNCCS(O)(=O)=O,1
73,0.033709933474184384,0.033821508919352206,0.714727437312051,0.041854245285978836,0.5221448210087278,C1CCCCCCCCCCC1,0
2460,0.5534605844172176,0.019241879677642626,0.7103878615003509,0.38954533371024613,0.7209332760645926,Nc1[nH][n]c[n]1,0
307,0.3842551511743135,0.03487874581041672,0.6797461866305621,0.8442391200325123,0.7179515451434231,CC(=O)OC=C,1
1785,0.38621353647499124,0.20721496726561195,0.7632499989519741,0.8451377736008734,0.9546818913252363,COS(=O)(=O)OC,1
594,0.38461804109969755,0.05169458564227475,0.8411511705192336,0.8444038828208504,0.76176517874546,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,1
2908,0.5295151346602625,0.033515573492951034,0.8043809153280219,0.692139756431455,0.7371332259113584,OCCN(CCO)C1CCCCC1,0
2846,0.3856331329327851,0.20790438984192944,0.8508768670427644,0.8451985716956805,0.9556469741998573,OC(=O)c1ccccc1S(O)(=O)=O,0
543,0.03959184653007575,0.03972289033367621,0.843182044765523,0.09142732943767698,0.7385517308226228,CC(C)C1CC2CCCCC2CC1,0
1107,0.5286453718620856,0.04128542498203869,0.7130612426898225,0.8442398576841297,0.7179594433778035,CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O,1
3037,0.5611191451439042,0.051956545082607664,0.8138158024011541,0.6921586178081132,0.7254842068780185,Oc1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccc(O)cc1,0
2006,0.2765390022538372,0.08702126553020856,0.8025770095358827,0.1183557091317772,0.7510724973590714,Cc1cc(Cl)ccc1C,0
85,0.529022022160492,0.020553108520299124,0.7147274373120511,0.31455046349990745,0.5207265915265855,C1COCCN1,0
752,0.38427624593846454,0.050772586550592524,0.8222599030025158,0.8442394631072383,0.7573564790593915,CC/C=C/CC(C)OC(=O)c1ccccc1O,1
1966,0.5302510914149456,0.04609762827577413,0.7508222412764073,0.2440056288537916,0.7209092310151618,Cc1c[n]ccc1,0
1899,0.5303107592298479,0.019634993996581696,0.7508222412764074,0.691980258599313,0.9495111173583263,C[N+](C)(C)CCO,1
830,0.38130053045599155,0.05469969347669823,0.9227536253137636,0.6921402457990509,0.972910684425139,CC12CCC3C(CCc4cc(O)ccc43)C1CCC2(O)C#C,0
638,0.38550759623084074,0.20790715143292282,0.8911734627151793,0.8451425775527304,0.9556512154326301,CC(C)c1ccc(c2cc(ccc21)C(C)C)S(O)(=O)=O,0
1915,0.3819804752249021,0.6275944116172214,0.8753587632907883,0.31543891014979786,0.9529597401739897,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0
2199,0.2765344814819857,0.22631538454011496,0.6189721174939861,0.007407572496362785,0.7133708240361367,ClC(Br)Br,0
2541,0.5607743582124649,0.0507534770228264,0.799089567606983,0.38953920825393784,0.723711509330289,Nc1ccc(cc1)/N=N/c1ccccc1,0
2165,0.5286357719054711,0.051858874471623295,0.8163668964617471,0.3895370820473638,0.7632698306319767,Cc1cccc(CC)c1N,0
2358,0.5329276835375873,0.05220677685234193,0.7939132672310636,0.6958805692004392,0.726900166871084,N#Cc1cc(ccc1)C#N,0
2559,0.5307492741394753,0.0450627589666161,0.7838869961866185,0.38975904637374614,0.7506133532833198,Nc1ccc[n]c1N,0
2727,0.38481504137952127,0.20942743992862295,0.799089567606983,0.845137074014658,0.9544688932269981,O=S(=O)(Cl)Cc1ccccc1,1
688,0.38111418272648345,0.036250082939582595,0.7738085493124575,0.6919804638026629,0.7162607969074276,CC(CO)CCCC1CCCCC1,1
1079,0.38423445061628003,0.03128137224853589,0.7009941500159825,0.8442422225255022,0.7179525296618866,CCCCCCC(O)=O,1
167,0.5327346331346754,0.04409864190583562,0.6603220506568478,0.6957015848008723,0.7180386008543116,CC(=C)C#N,1
2240,0.27780538807730926,0.08975362632153516,0.5053886176234343,0.024860454107838104,0.47833658529937917,ClCCl,0
996,0.3832851995852087,0.028274958757875945,0.6189721174939864,0.8443209912746446,0.5095687940748878,CCCC=O,1
2900,0.3812907932676275,0.028718327876855465,0.6603220506568479,0.6921393001615987,0.5146261173731113,OCCCCCO,1
2954,0.5297112179304526,0.20820208387073186,0.8777762525632259,0.8455533425919652,0.9560181277520362,OS(=O)(=O)c1cc(O)c2ccc(cc2c1)NC(=O)Nc1cc2cc(cc(O)c2cc1)S(O)(=O)=O,0
3148,0.5378160463007378,0.04973599148878932,0.8102092561173374,0.9946941925166113,0.7571942322242586,[O-][N+](=O)c1ccccc1O,0
2531,0.9952319643344865,0.08701995631614173,0.8460879048968513,0.9955186273855519,0.9507387802477152,Nc1ccc(Cl)cc1C(F)(F)F,0
2341,0.5607949162642951,0.2249944696943702,0.8479981921765372,0.6957023829370613,0.766537096737079,N#CCCNCCc1ccc(cc1)/N=N/c1[n]c2c(cc(Br)cc2Br)[s]1,0
1995,0.38328583448919273,0.05249874936639687,0.808615788440967,0.8443212014811012,0.751089986035958,Cc1cc(C=O)ccc1C,1
1670,0.5296453134682859,0.013784259735831084,0.6603220506568478,0.8442394110116964,0.7179396955436558,CNC(N)=O,1
1109,0.38111464461080224,0.04116219598092685,0.7059279565365552,0.6919807084691264,0.5328306999038244,CCCCCCCC/C=C/CCCCCCCCO,1
1762,0.3838716020956179,0.22226587049440844,0.7580364791574018,0.3172199676147023,0.7161144661173676,COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC,1
3182,0.5302510006852859,0.044135319694391606,0.7147274373120511,0.2440240134591586,0.5443637495622906,c1cccc[n]1,1
1168,0.38463110786943266,0.036608500773171015,0.745291005011713,0.8444048956838017,0.7192604042953351,CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC,1
2041,0.5291369569924607,0.05369397445394314,0.8859583296471283,0.8442395419882747,0.951152275312406,Cc1cc(c(OC(=O)NC)c(c1)C(C)(C)C)C(C)(C)C,0
1192,0.3842368263354037,0.035033743768006,0.7130612426898225,0.8442426915630317,0.7179593204200204,CCCCCCCCCCCCCCCCCCCCCC(O)=O,0
1869,0.5290984172323792,0.05584457051516972,0.9107309083494142,0.8444039067335891,0.7787749370391888,COc1ccccc1Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0
2757,0.3845091297183383,0.033364718356743095,0.8130825474301537,0.8444294646624366,0.7535593865106698,OC(=O)C(=O)C(O)C(O)C(O)CO,1
2335,0.5607853728660657,0.08778418111080133,0.848527035429265,0.9946947571807181,0.7641854948968949,N#CCCN(CCC#N)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
1799,0.3820295831003966,0.05071117493633459,0.818470005801251,0.6919975446216114,0.7514497449055554,COc1cc(COCCCC)ccc1O,1
801,0.5296119643252637,0.201705289778788,0.9132845105617855,0.8445701766511118,0.9509405511637893,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O,0
1476,0.3843221941413555,0.3292180801619055,0.8434457382371836,0.844239363311827,0.9524485636395409,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,0
2476,0.5378213884573961,0.08774998044418808,0.8372757053862885,0.9946941977864643,0.763781288467301,Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
2674,0.38348821172922554,0.059074564475928903,0.9105942873058032,0.8444034180798703,0.7781413698562277,O=C1c2ccc3ccccc3c2C(=O)c2ccccc12,0
2992,0.5302513224076137,0.04457889134234466,0.7508222412764073,0.6919972541279228,0.7209092310151618,Oc1c[n]ccc1,1
2426,0.5286336073855029,0.032715358319994,0.7095162695810338,0.8442424015156089,0.717954766202721,NCCCCCCCCCCC(O)=O,1
2543,0.5295632766790517,0.0499097275524632,0.8363867348515684,0.8442389214089996,0.7481585078722567,Nc1ccc(cc1)N1CCOCC1=O,0
1861,0.38331025613079817,0.0505327910092534,0.7939132672310636,0.8443212189892733,0.7268229057922592,COc1cccc(C=O)c1,1
924,0.03202548874547384,0.032131488900179916,0.6603220506568478,0.09182701397026502,0.7142801443688657,CCC(C)C,1
619,0.3846186255295949,0.03301204366705207,0.7466273044589343,0.8444037824859427,0.7205995351140706,CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C,1
409,0.3813033341299432,0.05599347316214065,0.8910891884223396,0.6921588239695983,0.9518782461475412,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,0
647,0.38486096512194967,0.32139199027781956,0.8697513762697997,0.8439875863709172,0.9524649447163592,CC(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C,0
2732,0.38479107180578165,0.2082221121329103,0.7765192733640787,0.8451366768000494,0.9546841810561737,O=S1(=O)CCCC1,0
746,0.38112105275454056,0.05283921384827117,0.8381209429234581,0.6919975081566707,0.7590864274986068,CC(c1ccccc1O)c1ccccc1,0
2355,0.5327500931893683,0.04693976774090125,0.7632499989519741,0.695701715726054,0.7218377545004938,N#Cc1c[n]ccc1,0
344,0.384293068246254,0.22477128978746702,0.8514143310087698,0.8442391754104699,0.9520995180088311,CC(C)(C(=O)OC)c1ccc(Br)cc1,0
2300,0.9990652510118339,0.03273064007769755,0.9627304971232269,0.9991172751706943,0.9892082076507256,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
139,0.3811206093279704,0.050841831440407714,0.7972764080830246,0.6919973107458128,0.7509792588657729,C=CCc1ccccc1O,1
1719,0.9942767689059226,0.05098526647147705,0.8278668039862266,0.9946915449940463,0.7576640194412626,COC(=O)c1cc(F)ccc1N,0
2771,0.38462467472770134,0.030010183724322737,0.7564972372582828,0.844407945109513,0.7379040461900956,OC(=O)C(O)CC(O)=O,1
561,0.3811185658901266,0.05371712326685285,0.7840535964297174,0.6919598826476814,0.9497602372471272,CC(C)CC(C)(O)C#C,1
1220,0.3811146365902651,0.03415151519906523,0.7059279565365552,0.6919806964585692,0.5222897485482789,CCCCCCCCCCCCCCCCCCO,1
1377,0.38449947967081055,0.999664270836411,0.8521687387865937,0.8444047454977455,0.9505513682862262,CCCC[Sn](CCCC)(CCCC)OC(=O)C(Br)C(Br)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
35,0.3822856174223692,0.027887543076808463,0.7496124529394003,0.31514368731512776,0.7169282737083705,C(OCCCCOCC1CO1)C1CO1,0
1675,0.5291242425678009,0.018686732438620623,0.6189721174939864,0.6919801893737699,0.5076207192431794,CNCCO,1
1425,0.5295163636065503,0.049487227790000476,0.799089567606983,0.128282072605676,0.739954370688701,CCN(CC)c1ccccc1,0
873,0.04790281992587753,0.04806137195808624,0.799089567606983,0.10694763694369627,0.7398657412383635,CC1CC=C(CC=1)C(C)C,1
1349,0.38425511884613606,0.04124574838029327,0.7329787018932332,0.8442394903326391,0.7188400881355229,CCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,1
2346,0.5327349388579212,0.08701646662865403,0.7871486481219981,0.695701614222328,0.7231689323181542,N#CCc1ccc(Cl)cc1,0
1240,0.38111422249160887,0.03306808874828954,0.6991089279854041,0.6919805105811917,0.5205821703645551,CCCCCCCCCCCCCO,1
1786,0.38418326499470545,0.32082288816224797,0.6903736904571112,0.8439992195801569,0.7188092920536299,CO[P+](=O)OC,0
607,0.5286339024642777,0.02665313633102817,0.6189721174939861,0.3894348097343002,0.7133708240361367,CC(C)N,1
2420,0.5288058414458479,0.036186226931644916,0.7939132672310636,0.38964354070012075,0.7186382316645663,NCC1CC(CCC1)CN,0
2806,0.3842358156481813,0.08774453922188852,0.8172590092184969,0.8442423299826964,0.7515217093841073,OC(=O)Cc1ccc(Cl)cc1Cl,0
691,0.3842967994729918,0.3292173973083102,0.8165626232318325,0.8442425573791694,0.9524458723769295,CC(CSP(=S)(OCC(C)C)OCC(C)C)C(O)=O,0
1851,0.5607837883012712,0.08707978977674097,0.8853090429696971,0.8445715794445092,0.7766357510882439,COc1ccc(cc1/N=N/c1c(O)c(cc2ccccc21)C(=O)Nc1cc(Cl)c(cc1OC)OC)C(=O)Nc1ccc(cc1)C(N)=O,0
744,0.38365788608428764,0.052152953776361255,0.8507860962962277,0.8444049069019621,0.7587440561836043,CC(c1ccccc1)C(=O)C(O)C(O)C(O)C(O)C(=O)C(C)c1ccccc1,0
1137,0.5302430047683315,0.2078742997974694,0.8109572610882355,0.8451991673679624,0.954496929087632,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(O)(=O)=O,0
375,0.2765347773794975,0.08676129760240414,0.7147274373120511,0.09327344791548622,0.9492832493463869,CC(C)(C)Cl,0
1633,0.5302941546097046,0.5969319828779174,0.9045481617778911,0.8450792816041146,0.7885991814143298,CN(c1c(I)c(c(I)c(c1I)C(=O)NC(CO)C(O)CO)C(=O)NC(CO)C(O)CO)C(=O)CC(=O)N(C)c1c(I)c(c(I)c(c1I)C(=O)NC(CO)C(O)CO)C(=O)NC(CO)C(O)CO,0
2263,0.2776159813383652,0.09037251369782684,0.8627523362794606,0.11262626044151439,0.7651362381532022,Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1,0
2235,0.3816562923663258,0.08636647367797551,0.8342349459491164,0.31449724031004267,0.7487827151760411,ClCCOC(c1ccccc1)c1ccccc1,0
360,0.38331321063322843,0.08661003173503995,0.7679607448629481,0.8442386884413877,0.9495159233835355,CC(C)(C)CC(=O)Cl,0
2895,0.3826581668070568,0.03198128071676859,0.8496977701270644,0.692615515440205,0.7527750794453382,OCC1OC(O)C(O)C(O)C1O,1
1431,0.529550363795507,0.02508655150674427,0.7297649316130724,0.3894780014585133,0.7160789066873148,CCN(CCCN)CC,1
1905,0.533015938712214,0.054248053767994076,0.8263638867892068,0.8444061413213746,0.9497475738919172,C[N+](C)(CCCOC(=O)/C(=C/c1ccc(cc1)N(CC)CC)/C#N)CCOC(=O)/C(=C\c1ccc(cc1)N(CC)CC)/C#N,0
708,0.38129878774314685,0.05523145014492331,0.8169971166690999,0.6921195811097924,0.9502734097511321,CC(O)(CC(C)C)C#CC(C)(O)CC(C)C,0
1810,0.5327356322373169,0.05151544786607509,0.8402925854613678,0.6957096520411877,0.76392495982626,COc1cc(cc(OC)c1O)C#N,1
969,0.5296913941455021,0.057376265764779555,0.895288643363033,0.16633286416529283,0.9499776857688167,CCC1(C)Nc2cccc3cccc(N1)c32,0
1067,0.3842538508428013,0.03271805367000491,0.7614183860704765,0.8442390756746105,0.7205045327829355,CCCCCC1CCC(=O)O1,1
217,0.5611324907691926,0.08747357486746116,0.8550830001726627,0.8447359890974226,0.7543469392287516,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(C)cc1)C(C)=O)C(=O)Nc1ccc(C)cc1,0
3167,0.0603640984746745,0.06056389569956733,0.8835162479434293,0.12677769750208648,0.7811507983801645,c1ccc2c3c(cccc31)-c1ccccc1-2,0
2288,0.5446581733082181,0.08737092510232719,0.8165653728002419,0.17857719533282077,0.7517564942432371,Clc1ccccc1NNc1ccccc1Cl,0
1094,0.529627151724748,0.041233465682395776,0.7735747452173407,0.8444061750509859,0.7383360746718519,CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CC(O)=O,1
596,0.3842538862577074,0.030470186977546887,0.714727437312051,0.8442391695574543,0.7180361961384486,CC(C)COC(C)=O,1
1289,0.3846206843722917,0.05178394751755838,0.8402734648394178,0.8444043717282614,0.7617596694447429,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,1
414,0.38215896888476575,0.055851943857107955,0.8947072541260874,0.6921585575091698,0.9511060035416942,CC(C)(C)c1cc(cc(-c2cc(cc(c2O)C(C)(C)C)OC)c1O)OC,0
804,0.5297537865785777,0.053211493754986516,0.9638531409684881,0.8449016814082282,0.9536568233077795,CC1(O)C2C(C(=O)c3c1cccc3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O,0
2098,0.05124324283000581,0.05141285122258504,0.7755101766658687,0.1223400589536385,0.7226892769871818,Cc1ccc(C)cc1,1
1948,0.27673503440617786,0.08777276488982277,0.8090074830168518,0.12216511677150074,0.7630870132144979,Cc1c(Cl)cccc1Cl,0
1233,0.38112155503003997,0.050752590515707297,0.7913249858332091,0.6919977949622059,0.7264303905543759,CCCCCCCCCCCCCCCc1cccc(O)c1,1
2929,0.5333820390526505,0.03014019962888037,0.8783419065757779,0.8445727431469805,0.7841254719645194,OCC[n]1c(=O)[n](CCO)c(=O)[n](CCO)c1=O,0
3156,0.061748563844946425,0.06195294346808655,0.8917236081099371,0.12729483238945008,0.7814289440830136,c1c2-c3cccc4cccc(c43)-c2cc2ccccc21,0
2815,0.5305442861710801,0.0371663873081583,0.7840535964297177,0.8442422935741756,0.740838699690153,OC(=O)c1c[n]cc[n]1,1
912,0.3849817922256489,0.027774641400144684,0.7412843120626682,0.8444037037716376,0.721320484242269,CCC(=O)OC(=O)CC,1
1351,0.38500856263447325,0.05170805500810627,0.8409708563992949,0.8445686552431206,0.7617646042619071,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,1
1115,0.03181157242213528,0.03191686454195525,0.6797461866305619,0.08980605444683307,0.5174982171112961,CCCCCCCCC,1
562,0.3832930842933049,0.03385857529972991,0.7147274373120511,0.8442387538807856,0.7192147827242851,CC(C)CC(C)=O,1
3118,0.5380991938234265,0.04979470910292233,0.8177359608420413,0.9948527154682372,0.743993899632863,[O-][N+](=O)c1cc(ccc1)[N+]([O-])=O,0
2866,0.3812908364300944,0.039507752619386605,0.6439471700538358,0.6921393397456748,0.5304024892480823,OC/C=C/CO,0
1950,0.3813002569424824,0.05306596897494065,0.8451190867984808,0.6921572774000002,0.7739604517995615,Cc1c(O)cc(C)c(O)c1C,0
1907,0.531199482571787,0.031337743654262284,0.7476680037448915,0.8442395933082003,0.721318241617575,C[N+](C)=CCC(O)CC(N)=O,1
628,0.5535758682899741,0.08776013726250376,0.8695227139038818,0.8442412861677471,0.950711987069551,CC(C)Oc1cc(c(Cl)cc1Cl)-[n]1[n]c(oc1=O)C(C)(C)C,0
787,0.5290258224207696,0.036290424391312304,0.8555895553936463,0.6919662325623882,0.951205161940619,CC1(C)CC(O)CC(C)(C)N1,0
391,0.39709139487107015,0.0325134107138057,0.7857324789593177,0.3288480294062852,0.9498841472388293,CC(C)(C)OOC(C)(C)C,0
104,0.3842052617766716,0.04143065875274632,0.8496902444869401,0.3169603487836886,0.9501929969149221,C=C1COC2(OC1)OCCCO2,0
696,0.3842347714469745,0.08654678514238578,0.7147274373120511,0.8442421135853329,0.7373682436332522,CC(Cl)C(O)=O,1
1340,0.5290340805662872,0.052856625252905465,0.7274668836213795,0.8442392643099521,0.7188338094362152,CCCCNC(=O)OCC#C,0
2859,0.3818190442521914,0.03328655950050052,0.7763958411270011,0.692141190687877,0.7164000737281098,OC(COC1CCCCC1)CO,0
2436,0.5294230216971125,0.025342488617702774,0.6939587569480274,0.389644143829049,0.5196594845492032,NCCCNCCNCCCN,1
1406,0.3817277487464561,0.024688132148702857,0.6603220506568479,0.6919802851503892,0.5146261173731113,CCCOCCO,1
1868,0.5286358973380318,0.04974488497992713,0.7939132672310636,0.38953818325327727,0.7509737381052584,COc1ccccc1N,0
569,0.5290341121731874,0.037648247824010106,0.8623245000628887,0.8446005064614643,0.7479026325536959,CC(C)CC(NC=O)C(=O)OC(CC1OC(=O)C1CCCCCC)CCCCCCCCCCC,0
649,0.532734921213271,0.043980509706402326,0.731813109192967,0.6957016450350743,0.7210440901208466,CC(CC#N)CCC=C(C)C,1
1663,0.530319927116456,0.05012129263852694,0.8262298123222711,0.8442391858996035,0.7419461854937953,CNC(=O)c1cc(cc[n]1)Oc1ccc(N)cc1,0
2873,0.38111579625725334,0.03320082562743748,0.7508222412764073,0.6919660583396872,0.7152030705211436,OC1CCCCC1,1
3041,0.5302538273483632,0.05358556792363106,0.8605725606097002,0.6921582523649776,0.7554898439461727,Oc1ccc(cc1)C(c1cccc[n]1)c1ccc(O)cc1,0
2126,0.5290244303623033,0.05067104839875192,0.7871486481219984,0.16518087558254843,0.7231673285083038,Cc1ccc(cc1)NCC,0
2083,0.5296777980296268,0.05682073945274485,0.9412641698479837,0.8442400892442818,0.9538179925791952,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(C)C1CCCCC1,0
2122,0.38423489839351976,0.05142726344808074,0.799089567606983,0.8442423051881496,0.7409308013048543,Cc1ccc(cc1)C(O)=O,1
313,0.560796214437961,0.20495949620961834,0.8452939895093865,0.84424009378509,0.7582221623968514,CC(=O)OCCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
694,0.2792473154237105,0.09360322484102152,0.799089567606983,0.0885220532587436,0.9509593347399404,CC(Cl)(Cl)CC(Cl)(Cl)Cl,0
2028,0.3811206944476937,0.08704266774060376,0.8025770095358827,0.6919973050598168,0.7510724973590714,Cc1cc(O)ccc1Cl,0
1449,0.5290317997263134,0.02374105077443378,0.6797461866305622,0.8442388704173494,0.7179508187642851,CCNC(C)=O,1
2076,0.5288099902963794,0.0549850920226681,0.8462788423847414,0.38970740179653574,0.7530476010130289,Cc1cc(ccc1N)-c1cc(C)c(N)cc1,0
1567,0.5324818259513733,0.018894113224524167,0.7564972372582828,0.5423388482326238,0.7379800388602422,CN(C)C(=N)NC(N)=N,0
1596,0.5297530096330769,0.019470765604133355,0.6797461866305621,0.38947779461557097,0.7142917987575843,CN(C)CCN,0
2847,0.38458228229228464,0.21651415676891,0.8358817440392352,0.8444084489278012,0.7584332716231535,OC(=O)c1ccccc1SSc1ccccc1C(O)=O,1
2144,0.5291049944681538,0.20790621393611025,0.8412574834682529,0.8451984613801504,0.9556197104383337,Cc1ccc(cc1N)C(=O)Nc1ccc(cc1)S(O)(=O)=O,0
379,0.5337617634599958,0.05387568664757386,0.850089531863666,0.844571869965459,0.9495282723864996,CC(C)(C)NC(=O)c1ccc(cc1)Nc1[n]c(Nc2ccc(cc2)C(=O)OCC(CCCC)CC)[n]c(Nc2ccc(cc2)C(=O)OCC(CCCC)CC)[n]1,0
246,0.5290345209599971,0.050776249904971205,0.808822213428864,0.8444035074535696,0.7510876786175924,CC(=O)CC(=O)Nc1ccccc1C,1
2266,0.2791888411156376,0.09359014866573356,0.8393135162503932,0.11771460235033546,0.9507079210286938,Clc1cc(ccc1Cl)C(Cl)(Cl)Cl,0
1968,0.04399694225143991,0.20490742759890523,0.7103878615003509,0.11610704540337904,0.7209332760645926,Cc1c[s]cc1,0
2513,0.5286360473878884,0.05071910606878982,0.8015088924068288,0.8442423281652702,0.7415013020806622,Nc1cc(ccc1)C(O)=O,0
1598,0.5299126133886212,0.020214987328440515,0.7147274373120511,0.31455101363841964,0.7146404237931119,CN(C)CCOCCN(C)C,0
2431,0.5288055867125143,0.029971796270509665,0.6716240987153574,0.38964335811360695,0.5163127876366326,NCCCCCCN,1
3044,0.5295292516581469,0.05610233157204336,0.9315421853893252,0.8442397460672162,0.9548902711095258,Oc1ccc(cc1)C1(c2ccccc2C(=O)N1c1ccccc1)c1ccc(O)cc1,0
2313,0.9950978701886197,0.019424485370703792,0.7147274373120511,0.995423162622914,0.7355141257349201,FC(F)C(F)F,0
2454,0.546318876140965,0.2081664642947999,0.8482463244819914,0.8454616277430815,0.9562322892134907,NNS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NN,0
3062,0.5302546743079537,0.05431883812985144,0.8402925854613678,0.6919973684071458,0.7654490148963703,Oc1cccc2ccc[n]c21,0
243,0.529034582417014,0.05184790034370157,0.8207143393407161,0.8444035714298899,0.7515396896813427,CC(=O)CC(=O)Nc1ccc(C)cc1C,0
548,0.5290328638997819,0.038116268948904186,0.8397539498577121,0.8444264353578721,0.7460000471750187,CC(C)C1CCC(C)CC1OC(=O)C(=O)NCC,1
2582,0.38535530582050015,0.20123210561744026,0.8350776455071538,0.8447335848146982,0.9501966903558899,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0
1097,0.38429391706463756,0.041185494210824125,0.7216664340680823,0.8442393985107943,0.718827567653001,CCCCCCCC/C=C/CCCCCCCC(=O)OC,1
2747,0.5533255219499242,0.04342004788504594,0.7755101766658687,0.8444046391590678,0.7261776426373451,O=c1ccc(=O)[nH][nH]1,0
3049,0.5302884531088718,0.0870383448875689,0.8821223359253704,0.8442394788628271,0.7806317729669466,Oc1ccc2c([nH]c3ccccc23)c1C(=O)Nc1ccc(Cl)cc1,0
1156,0.3842552422922476,0.03366752550998564,0.7431530769689633,0.8442393291663444,0.7199410038766831,CCCCCCCCCCCCCC(=O)OC(C)C,1
2384,0.5288146145955741,0.03113251757098956,0.7528664876490262,0.8444057192901522,0.7377612306334922,NC(=O)CCC(N)C(O)=O,1
1379,0.3841678586492039,0.9994801193275624,0.8482616329672057,0.8442396387947171,0.9502000349594553,CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1O,0
951,0.38499264954201173,0.04108523119331886,0.8320426145870118,0.844570017306645,0.9507638060381208,CCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C,1
530,0.3842829735704303,0.04937268014758334,0.7745379045759858,0.8442392297117107,0.7378237621317876,CC(C)C(=O)OCCOc1ccccc1,1
43,0.052064582838246,0.052236909758203165,0.799089567606983,0.12899641774516477,0.7242615754505212,C(c1ccccc1)c1ccccc1,0
309,0.38466305691364466,0.025816649700662386,0.7598191288715919,0.8444037786597003,0.7199029072073372,CC(=O)OCC(CO)OC(C)=O,1
2943,0.5299122215277214,0.3228101656310181,0.809884389579524,0.8446554796242058,0.9533697450129204,OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CCCCCCN(CP(O)(O)=O)CP(O)(O)=O,0
3141,0.5378160832736154,0.08850335085295558,0.8284886942854307,0.994694158128657,0.7661056714446693,[O-][N+](=O)c1cccc(Cl)c1Cl,0
1468,0.3842530104782105,0.22476171007406698,0.7920448398680463,0.8442389984073766,0.9506973882624927,CCOC(=O)C(C)(C)Br,1
1993,0.38485988733023735,0.3213915957428421,0.8599991745372895,0.8439874901624183,0.9524632196783938,Cc1cc(C)cc(c1)OP(=O)(Oc1cc(C)cc(C)c1)Oc1cc(C)cc(C)c1,0
644,0.38112091092429745,0.05221967554180207,0.8427688819076392,0.6919973499077441,0.7680661190697791,CC(C)c1cccc(C(C)C)c1O,0
37,0.38286229110900827,0.3188968101463265,0.7990895676069828,0.31560113938164847,0.7228936163203701,C(OP(OCc1ccccc1)OCc1ccccc1)c1ccccc1,1
1880,0.553675848245053,0.20797198008549517,0.8822218640841837,0.8451387434069177,0.9545125789186631,CS(=O)(=O)OCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl,0
729,0.5295144296051193,0.02620891616160631,0.756497237258283,0.6922940998657441,0.717874990089172,CC(O)CN(CCO)CCO,1
283,0.5607881473360008,0.053556091816703455,0.8610098065039807,0.9946950169587452,0.7646798083084477,CC(=O)Nc1cc(ccc1/N=N/c1c(cc(cc1C#N)[N+]([O-])=O)C#N)N(CCC)CCC,0
979,0.5327345419283818,0.03283321468239642,0.6189721174939864,0.6957013785661473,0.5137113699786181,CCCC#N,0
791,0.38129953361725466,0.04443613367254717,0.9241008882863961,0.6921198549130742,0.9554605464720715,CC1(C)CCCC2(C)C1CCC(C)(O)C2CCC(C)(O)C=C,0
635,0.3832859222156335,0.05160207953191337,0.8043809153280218,0.8443212337732857,0.7393932488979758,CC(C)c1ccc(C=O)cc1,1
800,0.5295766337699348,0.20170317050402253,0.9065306223179617,0.844405497723705,0.950938050824859,CC1(C)SC2C(N)C(=O)N2C1C(O)=O,0
1356,0.3846191664650007,0.05235529689863838,0.8416663194086694,0.8444040992081989,0.7617675363947677,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1
2746,0.530251258468537,0.04612486645170871,0.7508222412764073,0.8442401401171764,0.7244181922789384,O=c1cc[nH]cc1,1
496,0.3855865528689355,0.32162466050974187,0.8739166836024024,0.8441515743928578,0.9531252851504686,CC(C)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
972,0.5297167972644163,0.05110745075221723,0.8971733868843574,0.8445684325441245,0.953690318134373,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0
186,0.3843523326469773,0.6260925203727128,0.8079282509047816,0.8442393381881923,0.9501905453763774,CC(=C)C(=O)OCCC[Si](OC)(OC)OC,1
2722,0.3848600057042262,0.3213916423169501,0.8628061998604792,0.843987504407647,0.9524629748443916,O=P(Oc1ccccc1-c1ccccc1)(Oc1ccccc1)Oc1ccccc1,0
1977,0.5295169646121871,0.05355756875348505,0.8586033309578045,0.3150878061923539,0.7598328331740427,Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(cc1)OC,0
1699,0.3842922232402164,0.044343843431506214,0.7653882954921508,0.8442391228580415,0.7256708757550657,COC(=O)C=C1CCCC1,1
1317,0.3806451131321906,0.626317229685893,0.806547306857757,0.6918955137675924,0.9499674217448447,CCCCCC[Si](O)(CCCCCC)CCCCCC,0
1324,0.3842527820956496,0.029329699656848784,0.7170837572835824,0.8442390486769038,0.7188221557949468,CCCCCOC(=O)CC,1
2776,0.38457976531764704,0.04260593469772084,0.8300115097161912,0.84440783912001,0.7510451300054249,OC(=O)C1CC=CCC1C(O)=O,0
1542,0.5378131761154314,0.01917199294677363,0.6603220506568478,0.9946939914475588,0.7179396955436558,CC[N+]([O-])=O,0
1821,0.5378214305339926,0.050105259922513024,0.825268173859868,0.9946942140920296,0.7519405459046522,COc1cc(ccc1N)[N+]([O-])=O,0
2229,0.3817108327957066,0.08636136715703885,0.6949742674640271,0.3145615011600058,0.7165094488188296,ClCC1CO1,0
2156,0.3817246161521428,0.055898012879190884,0.9114928454425572,0.6919978402455076,0.950973320518945,Cc1ccc2c(c1)-c1c(O)cc(CCCCC)cc1OC2(C)C,1
1337,0.5607862756303756,0.053748544154603284,0.8591557169469891,0.9946950493443141,0.7646729499969258,CCCCN(CCOC(C)=O)c1cc(C)c(cc1)/N=N/c1c(cc(cc1C#N)[N+]([O-])=O)C#N,0
2074,0.9952321008763318,0.08704844812019119,0.8439707639844158,0.9955192095059937,0.9507144235848182,Cc1cc(ccc1Cl)C(=O)C(F)(F)F,0
3144,0.5378156668655061,0.04941965814747601,0.7840535964297177,0.9946941118798807,0.740838699690153,[O-][N+](=O)c1ccccc1,0
59,0.3819036124804174,0.036341705686794235,0.8293514533326769,0.3147175546242509,0.7401863018753985,C1C2OC2CCC1C1CO1,0
2855,0.3820624198853162,0.03160229090776884,0.8029889869287169,0.6927799878771003,0.7496672686596368,OC(CO)C(O)C(O)C(O)CO,1
30,0.38111350718313375,0.05284919501631424,0.5782266431315041,0.6919803437270996,0.5090690897319258,C#CCO,1
190,0.5305237700465351,0.04256773481224435,0.7472346436411996,0.8445577797446069,0.7394784023871056,CC(=C)C(=O)OCCN=C=O,1
3111,0.5378162354332825,0.08701572498991605,0.8237376475388088,0.9946942157004641,0.7575466554354704,[O-][N+](=O)c1cc(Cl)ccc1O,0
2663,0.3849842437465574,0.08702333427440723,0.8450773999302634,0.8444039713888394,0.762408103683154,O=C1OC(=O)c2cc(Cl)ccc12,0
593,0.3842527851534241,0.03872738980830398,0.7274668836213798,0.8442391064685193,0.7189291050594827,CC(C)COC(=O)C=C,1
1088,0.3842922234968347,0.03175187893719955,0.7185713502454882,0.8442390803087096,0.7188226305374615,CCCCCCCC(=O)OC,0
1072,0.03086579510934695,0.030967956830680043,0.6603220506568479,0.08980760268060575,0.5146261173731113,CCCCCCC,1
1369,0.3848397388823499,0.3215055452718993,0.7840535964297174,0.8439891755005018,0.9522203399553838,CCCCOP(O)(=O)OCCCC,0
2958,0.534829716095456,0.20882113641356653,0.8717181016588897,0.8461389385768701,0.956861447338877,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2ccc(cc2)S(O)(=O)=O)[n]c([n]1)N(CCO)CCO)Nc1[n]c(Nc2ccc(cc2)S(O)(=O)=O)[n]c([n]1)N(CCO)CCO,0
3015,0.5316448982503164,0.057811206006572524,0.8657073659169607,0.844405132094207,0.7608652499884981,Oc1cc2ccccc2cc1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1,0
3095,0.04917573025910782,0.2006819250656695,0.7508222412764073,0.12806112456623672,0.7209092310151618,Sc1ccccc1,0
264,0.5296281936990654,0.04948942931614636,0.8043809153280223,0.8442389714596128,0.747569180907838,CC(=O)N(C)c1ccccc1,0
1877,0.0021363463903976143,0.20062465233857357,0.35736371865602556,0.08829879683569716,0.26237245419632776,CS,1
2146,0.5288151344102787,0.05182636824241438,0.8192404277822304,0.8442395209433564,0.7516018825217341,Cc1ccc(cc1N)C(N)=O,0
2550,0.5286362439561221,0.20790346227998285,0.826037796866572,0.8451420339754008,0.9556164404839569,Nc1ccc(cc1)S(O)(=O)=O,0
1735,0.3817983095494699,0.031863409021532285,0.7412843120626684,0.3149294149170676,0.9495100052144626,COC(C)(C)C,0
1491,0.3853473577830928,0.08778914545316135,0.850886098206612,0.8444049234548547,0.7641918891420437,CCOC(=O)c1cc(Cl)c(OC(=O)OCCCCCCCCCCCCCCCC)c(Cl)c1,0
2281,0.2765395896538778,0.08709839765307664,0.8402925854613678,0.1271179224252947,0.7654490148963703,Clc1cccc2ccccc21,0
2152,0.5378165189654291,0.05177485069275467,0.8354260897874758,0.9946944152687391,0.7578144314138742,Cc1ccc(cc1[N+]([O-])=O)C(O)=O,0
870,0.3849831018768777,0.038475799001642885,0.8450773999302628,0.8444038695794767,0.751998544404929,CC1CC2C(CC1)C(=O)OC2=O,0
740,0.3811224715574544,0.056700222415553725,0.8935291839624272,0.6919981767955997,0.7777968378762052,CC(c1c(C(C)c2ccccc2)c(O)ccc1C(C)c1ccccc1)c1ccccc1,0
844,0.04713341603538468,0.04728942144193371,0.9128724966759202,0.10563423738614972,0.9520810718539846,CC1=CCC2CC1C2(C)C,1
1714,0.3852146459274466,0.01195397259756431,0.6903736904571112,0.8442393119096356,0.7188092920536299,COC(=O)OC,1
353,0.5295191818353335,0.054306043756783384,0.893800906994017,0.8444516408705951,0.9535208727073244,CC(C)(C)C(c1ccccc1)C(=O)OC(CCC=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,0
606,0.27652855381971975,0.08656112306593194,0.6189721174939861,0.09142804379300415,0.7133708240361367,CC(C)Cl,1
1750,0.5295281274703472,0.051969273690805895,0.8666051783764664,0.8444036384730564,0.7703379065539938,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0
2874,0.38111629219534393,0.03402146029162806,0.7391827820308666,0.6919662805689503,0.7152054263007344,OC1CCCCCCCCCCC1,1
3180,0.05668333946990689,0.05687095386670765,0.8229284651304061,0.1287395964959658,0.7538706052882063,c1cccc2ccccc21,0
2268,0.5302670574813138,0.08717734551949025,0.827666381975847,0.31680856717016037,0.7553912696708789,Clc1cc2oc(Cl)[n]c2cc1,0
141,0.5295253768888797,0.03560314985917218,0.7676385979930546,0.8442386856482926,0.7385658463063698,C=CN1CCCC1=O,1
1017,0.3811138439835635,0.03336739125868082,0.7297649316130724,0.691980319250659,0.7160789066873162,CCCCC(CO)CC,1
3066,0.3811204824524399,0.22477055625647463,0.7838869961866185,0.6919972062041619,0.7506133532833198,Oc1ccccc1Br,0
3092,0.27746094137673083,0.20068588748143568,0.8627523362794598,0.0843861370067546,0.7820922596292341,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
253,0.38483608276497305,0.03195924604260064,0.7532209481799723,0.8447320636106701,0.7216784806073017,CC(=O)CC(=O)OCCOC(=O)CC(C)=O,1
3160,0.058323784183888394,0.21651527714557917,0.8466625385382274,0.12817994067799712,0.7551919976660195,c1c2ccccc2ccc1SSc1cc2ccccc2cc1,0
770,0.3832942673572224,0.04983120480483477,0.9126718381852239,0.8442391329384809,0.9549646660940377,CC1(C)C2CC3(CC(C(C)=O)=C2C)C1CCC3C,0
672,0.38427880238999945,0.045374932441313076,0.9345337823455929,0.8442430997848105,0.9527253522135923,CC(CCC(O)=O)C1CCC2C3C(CCC21C)C1(C)CCC(O)CC1CC3O,0
1409,0.5302517176027703,0.0870357821032442,0.8385704512708677,0.24402466308339818,0.743866684206926,CCCc1cc(Cl)cc(c1)-c1cc[n]cc1,0
1559,0.051378850344663496,0.05154890758027636,0.8029889869287165,0.12549912705678304,0.7513293517557508,CCc1ccccc1CC,0
3115,0.5381006764260063,0.05101963419557537,0.8427688819076388,0.9948532713960061,0.747155954881644,[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,0
2955,0.5348297165776086,0.20882116065272316,0.8717878140519864,0.8461389385641291,0.9568618306538412,OS(=O)(=O)c1cc(ccc1)Nc1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccc(cc3)S(O)(=O)=O)[n]c([n]2)N(CCO)CCO)S(O)(=O)=O)[n]c([n]1)N(CCO)CCO,0
986,0.04279837503495254,0.04294003202607921,0.7364623447481934,0.2422937448928,0.7194321948512213,CCCC(C)CC(C)=C,0
1434,0.5295166980360464,0.08636249647407218,0.8159643831010845,0.8443213273599863,0.7400691283716165,CCN(CCCl)c1ccc(C=O)cc1,0
2651,0.5297157416155089,0.028541058900482974,0.799089567606983,0.8445676439330185,0.7237808356758131,O=C1NC(=O)CC(=O)N1,1
2441,0.52910173995603,0.020207004542892648,0.6603220506568479,0.691980305066432,0.5146261173731113,NCCNCCO,0
2762,0.99833422058762,0.03638989904846257,0.9613551383057084,0.9984430536538194,0.9949535257092271,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)F,0
2334,0.5329272469887112,0.034541398318490346,0.6716240987153574,0.6958801068731484,0.5195805529315484,N#CCCCCC#N,1
505,0.38432456537158766,0.04904298618109426,0.8611712941659817,0.8444036940089972,0.9525237995571062,CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,0
1830,0.38331020470000743,0.050523190760863645,0.7913175377868521,0.8443212189970999,0.7235537151583586,COc1ccc(C=O)cc1,1
2414,0.528634925173666,0.04104653742576436,0.8971733868843577,0.3894144974514099,0.9499800162667764,NC12CC3CC(C1)CC(C2)C3,0
1550,0.3834877861265511,0.05541662267154335,0.8970316934770203,0.8444032698398798,0.7702315715737731,CCc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
1756,0.5607857788608999,0.22477423746178565,0.8720648814104818,0.994853784266158,0.7723485425283909,COCCCNc1ccc(/N=N/c2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c2ccccc21,0
875,0.38111617477669224,0.04399088779719584,0.8229284651304064,0.6919662281490582,0.7463479751681535,CC1CCC(C(O)C1)C(C)=C,1
942,0.3842343946029234,0.03349847506730136,0.7508222412764073,0.8442421788512009,0.7381121442963864,CCC(CC)C(O)=O,1
841,0.3849834224402766,0.04751902801447144,0.8730029044202429,0.8444039431133956,0.7617951051442052,CC1=CC2CC1C1C2C(=O)OC1=O,0
2888,0.381327389776728,0.0870415010549116,0.8154480320266532,0.6921411299395712,0.756781221395199,OCC(O)c1ccccc1Cl,0
323,0.3971947288238731,0.0318380094035936,0.7632499989519744,0.8442392258721567,0.9495117477920977,CC(=O)OOC(C)(C)C,0
2110,0.38112070161184386,0.08704374221152356,0.8025770095358823,0.6919973050230097,0.7510724973590696,Cc1ccc(O)cc1Cl,0
2834,0.5302569902361802,0.08677037429313295,0.8015088924068292,0.8442423123733567,0.7415013020806617,OC(=O)c1cccc(Cl)[n]1,0
1845,0.53203323886386,0.055923519979959035,0.9044272571899585,0.8444068518256587,0.9537191702921625,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1ccc(NC(=O)c2ccccc2)[n]c1=O)(c1ccccc1)c1ccc(cc1)OC,0
510,0.3832853945658399,0.04366696727897318,0.6797461866305621,0.8443211087110485,0.7210130790639452,CC(C)=CC=O,1
3018,0.38425579681479816,0.057440054248284855,0.8571511354080972,0.8442425811605658,0.7603932131720775,Oc1cc2ccccc2cc1C(O)=O,0
992,0.3813027182932016,0.05579248513138296,0.8890651032669447,0.6921586505501031,0.9511048470539512,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c1cc(c(O)cc1C)C(C)(C)C,0
1013,0.5290147262943905,0.20787533346063658,0.8400565692330522,0.8451377616572766,0.9558365742002242,CCCCC(CNS(=O)(=O)c1ccc(N)cc1)CC,1
1267,0.38111405738989346,0.03252512544461861,0.6939587569480274,0.6919804363513999,0.5196594845492032,CCCCCCCCCCCO,1
380,0.5290248769406873,0.051642747539370926,0.8320541333117992,0.6923014486323545,0.9495139507359565,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
272,0.560780841891563,0.20856053190673884,0.8677070551923192,0.8458910509587578,0.9563075532500983,CC(=O)Nc1cc(N)c(cc1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O,0
1084,0.03138981172320854,0.03149370787059713,0.6716240987153574,0.0898053232355526,0.5163127876366326,CCCCCCCC,1
820,0.38330911149604896,0.04808102809151943,0.9256341363851552,0.8442391279961099,0.9527436915928122,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0
652,0.5327351965650866,0.050778146929808476,0.817735960842041,0.6957016662425172,0.9497618349813325,CC(CC(C)(C)C#N)c1ccccc1,0
437,0.3842353766088724,0.051991653375240254,0.8342349459491162,0.844242403877715,0.9507075394702418,CC(C)(C)c1ccc(cc1)C(O)=O,0
617,0.3811162307640026,0.026244981693712643,0.6189721174939861,0.6919661572374946,0.7133708240361367,CC(C)O,1
263,0.5297276868979308,0.023665568586767938,0.7147274373120511,0.8442387980767712,0.7373682436332525,CC(=O)N(C)C,0
1889,0.0025955351771982382,0.21671772589513505,0.5782266431315041,0.08754476120845192,0.4990038092811717,CSSC,0
1098,0.38429391706463756,0.041185494210824125,0.7216664340680823,0.8442393985107943,0.718827567653001,CCCCCCCC/C=C/CCCCCCCC(=O)OC,1
2822,0.5607792605089634,0.20787809167125815,0.8507149479258304,0.8451954406257021,0.9558444495667905,OC(=O)c1cc(ccc1O)/N=N/c1ccc(cc1)S(=O)(=O)Nc1cccc[n]1,0
1536,0.38189404720874975,0.049626775443600224,0.8087417589559887,0.314889046755389,0.75133956048816,CCOc1ccccc1OCC,0
3005,0.38148456055753943,0.049951690392484094,0.799089567606983,0.6923180594537638,0.7306881852934718,Oc1cc(O)cc(O)c1,1
1726,0.38465816547033516,0.051446703672151595,0.82086758558932,0.8444034932384481,0.7425423090360227,COC(=O)c1ccc(cc1)C(=O)OC,1
2528,0.5288108774161446,0.08920888393876875,0.8569880434340338,0.3897076265430758,0.7710978738076554,Nc1ccc(Cc2ccc(N)c(Cl)c2Cl)c(Cl)c1Cl,0
1689,0.3846570353412715,0.040698206978651896,0.7367048952857865,0.8444032894553337,0.7197164583637558,COC(=O)/C=C/C(=O)OC,1
952,0.38498948981318204,0.0363565446692759,0.8286242165705578,0.8445693890784338,0.9501961998497884,CCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC,1
2256,0.27682476761017094,0.22477082801151094,0.8025770095358827,0.11769820271459139,0.7510724973590714,Clc1cc(Br)ccc1Cl,0
655,0.3842546961226687,0.037660881870532015,0.7800043332368488,0.8442393294381234,0.9495168259554558,CC(CC(C)(C)C)CCOC(C)=O,0
326,0.3846021785119391,0.05065384800807243,0.8243550896113913,0.844405802035793,0.7575106481383906,CC(=O)Oc1ccccc1C(O)=O,1
754,0.38111365530286845,0.04061352104789212,0.6603220506568479,0.6919802636354375,0.5311882659177003,CC/C=C/CCO,1
667,0.38112107749156854,0.05225587074668392,0.8480430988305735,0.6919974244830919,0.7681440532280482,CC(CC)c1cccc(C(C)CC)c1O,0
2976,0.38112100657568915,0.22582691756620926,0.8627523362794598,0.6919972687203111,0.7820922596292341,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0
915,0.38425321906164145,0.050176771004420195,0.7763958411270016,0.8442391299909842,0.7218850500649358,CCC(=O)OCc1ccccc1,1
641,0.530525727254342,0.050996026597932065,0.8062200476425063,0.8444720390401126,0.7393951632735334,CC(C)c1ccc(cc1)N=C=O,0
1685,0.5291270416982834,0.05073235675911286,0.8177359608420413,0.8442423433073585,0.7574434716837215,CNc1ccccc1C(O)=O,1
3157,0.06295768887630437,0.06316607054422962,0.89180389609892,0.1280702196889756,0.7624741921440967,c1c2cc3cc4ccccc4cc3cc2cc2ccccc21,0
2962,0.5607935003903615,0.20941138903913098,0.9104254833766757,0.846909665800107,0.9575629091181298,OS(=O)(=O)c1cc2C=C(C(/N=N/c3ccc4c(cccc4S(O)(=O)=O)c3S(O)(=O)=O)C(=O)c2c(c1)Nc1[n]c(Cl)[n]c(Nc2ccc(cc2)S(=O)(=O)CCOS(O)(=O)=O)[n]1)S(O)(=O)=O,0
2090,0.5324328333161104,0.0534853931345694,0.9032058355902587,0.8444082708915055,0.775643606825737,Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO,0
2824,0.3845811735440563,0.05772700164488026,0.8563332837398153,0.8444082017875387,0.7553877429202543,OC(=O)c1cc2ccc(cc2cc1)C(O)=O,0
2924,0.38173427715290176,0.056993003672157594,0.8385279607547237,0.6919805943784072,0.754290765159197,OCCOc1cc2ccccc2cc1,0
462,0.9953152497949564,0.2085067900229347,0.8634882034437866,0.9956017742823138,0.9556724060319145,CC(C)(F)CC(NC(c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(O)=O,0
654,0.38620259126191625,0.20736851250606025,0.8159408680425446,0.845143217775767,0.954514653813989,CC(CC(C)(C)C)CCC(COS(O)(=O)=O)C(C)CC(C)(C)C,0
805,0.5297534796102359,0.05319001008878366,0.9563716878539084,0.8449008299215612,0.9536335173300092,CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)c2c1cccc2O)N(C)C,0
1511,0.38484166539416353,0.037040797158273575,0.8239239930444847,0.8444043996980097,0.7393956616796253,CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC,0
312,0.5607836142747478,0.08704918313495102,0.8434564978886506,0.994694902413708,0.7531842406497801,CC(=O)OCCN(CCC#N)c1cc(C)c(cc1)/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
1278,0.3864158636806687,0.20737176592285228,0.7990855318946013,0.8451443705066461,0.9544698946005947,CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOS(O)(=O)=O,0
476,0.5286370176890829,0.08705178122202861,0.8478765117082601,0.8444039193429478,0.9509299797379402,CC(C)(OC(=O)c1cc(N)ccc1Cl)C(=O)OCC=C,0
0,0.09317564338699658,0.22476422554885717,0.7679607448629481,0.12861398144059097,0.7218221504108788,Br/C=C/c1ccccc1,0
1315,0.030972720304102586,0.20166842054035006,0.6968077282377033,0.08981035012589969,0.520150369398375,CCCCCCSCCCCCC,0
46,0.38329363727083976,0.04694541864290519,0.7458270956938102,0.8442389958133796,0.7226534755735449,C/C(/CC(C)C)=C\C=C\C(C)=O,0
1328,0.5286327901684076,0.027530009566190616,0.6189721174939864,0.3894776735460579,0.5076207192431794,CCCCN,1
2610,0.38328577354319293,0.051334118956532115,0.769883421482443,0.8443212516551943,0.7218237655528202,O=C/C=C/c1ccccc1,1
2680,0.9942769592278795,0.20130571727809793,0.8482184723520141,0.9946737385607314,0.9495189241336619,O=C1c2ccccc2C(=O)N1SC(F)(Cl)Cl,0
537,0.5286347153166586,0.050209747185905096,0.7939132672310631,0.8442392388161608,0.7459744484806642,CC(C)C(N)C(=O)OCc1ccccc1,1
2351,0.5329287411878556,0.08988316575085575,0.8714103941725273,0.6958808541902217,0.7823405767749283,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0
2872,0.38899917319030664,0.04040547057578597,0.8951172254077266,0.6956964769916791,0.7634306357793118,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(OC(OC2CO)C1O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
1323,0.3811135639205161,0.029026493996386127,0.6439471700538358,0.6919802140765523,0.5120321964178712,CCCCCO,1
768,0.3983681740079792,0.04311157037499119,0.9317377864383646,0.6923055399272827,0.9542090644646434,CC1(C)C2CC1CCC2(C)OO,0
1671,0.5291260542536085,0.20634772214025515,0.6603220506568478,0.1669067123150628,0.7179396955436558,CNC(S)=S,0
2121,0.05147043107297544,0.051640791428753496,0.799089567606983,0.12193380673539847,0.7393845440811948,Cc1ccc(cc1)C(C)C,1
3145,0.5607783509707378,0.057450850183091706,0.8632119607571082,0.9946945349164069,0.771545947956574,[O-][N+](=O)c1ccccc1/N=N/c1c(O)ccc2ccccc21,0
2482,0.553578553487208,0.03942102700398664,0.7924655572719892,0.6919804927719353,0.7635086488919071,Nc1c(N)c[n][n]1CCO,0
659,0.3858259544804574,0.2078837067598735,0.8385401205462993,0.8452670783174379,0.9556034635331819,CC(CC(C)C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(O)(=O)=O,1
147,0.9942791674899856,0.20892440920774247,0.904090948817803,0.9946941210784881,0.9566905349721875,C=CS(=O)(=O)CCOCCNc1[n]c(F)[n]c(Nc2cc(NC(N)=O)c(cc2)/N=N/c2cc3c(cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[n]1,0
567,0.5286359236150715,0.05108926608816883,0.8204278263411902,0.3895379782286956,0.7568162201389541,CC(C)CC(C)c1ccccc1N,0
2186,0.5316482867114494,0.051891883511401504,0.8211267713757561,0.5421611721585531,0.751870125421313,Cc1ccccc1NC(=N)Nc1ccccc1C,0
990,0.3842339796342471,0.02870702794670532,0.6797461866305622,0.8442421290507303,0.7179508187642851,CCCC(O)=O,1
2172,0.38112083190662327,0.05232745804651734,0.8493476084883399,0.6919973148894855,0.9507397114620747,Cc1cccc(c1O)C(C)(C)C,0
887,0.38171073174511116,0.026428367536746322,0.6524176406141577,0.3145628193829677,0.7156275610038124,CC1CO1,1
2523,0.5320230985865635,0.03910629635745433,0.8575901138976991,0.8442412764686202,0.7614658077238465,Nc1cc[n](C2OC(CO)C(O)C2O)c(=O)[n]1,0
2997,0.3811214352400558,0.08887017184294493,0.8229284651304061,0.6919972733620648,0.7554516831095168,Oc1cc(Cl)c(Cl)cc1Cl,0
1293,0.3833367361381135,0.053046664148396816,0.8475829969218938,0.8442393554998349,0.7600868811201082,CCCCCCCCOc1cc(O)c(cc1)C(=O)c1ccccc1,0
1014,0.529024877140595,0.05709859983170179,0.8397103463228164,0.16515638956771764,0.7543028785343381,CCCCC(CNc1cc2ccccc2cc1)CC,0
1253,0.38620068897611537,0.20736692257814449,0.7580771391658644,0.8451428155880241,0.954465177490728,CCCCCCCCCCCCOS(O)(=O)=O,1
1863,0.3818484834768978,0.04962444814258049,0.7862437289998444,0.6919973412593112,0.7264108024410071,COc1cccc(O)c1,1
1901,0.5320888883447084,0.32228222729295913,0.8590936403410813,0.8444353974717764,0.953744769842382,C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O,1
372,0.39719574475810404,0.03787584008086142,0.7929411599396514,0.8442392687242779,0.9498340898857708,CC(C)(C)CC(C)CC(=O)OOC(C)(C)C,0
2446,0.5302750836277559,0.05473606249782165,0.8286695571762044,0.3894784015653945,0.7658446324373448,NCCc1c[nH]c2ccccc21,1
1653,0.5329714330707578,0.043895018278459874,0.867761459685332,0.8444060242504792,0.7812576559444341,CN1c2[n]c[n](C)c2C(=O)NC1=O,0
2183,0.5317698480280533,0.05195026831325428,0.8211267713757561,0.3895493460710838,0.7520953732009454,Cc1ccccc1N/C(/N)=N/c1ccccc1C,0
518,0.3842565817014041,0.04428309197994107,0.8071067235332317,0.8442393806743438,0.9499772536118788,CC(C)=CCCC(C)(C=C)OC(C)=O,1
148,0.9942790732655764,0.2089158062940384,0.9049866952898946,0.9946940709756213,0.9566687672971359,C=CS(=O)(=O)CCOCCNc1[n]c(F)[n]c(Nc2cc(c(cc2)N/N=C2\C3C(C=C(C\2=N)S(O)(=O)=O)=CC(=CC3=O)S(O)(=O)=O)S(O)(=O)=O)[n]1,0
503,0.04816999506357167,0.04832943141033985,0.7990895676069827,0.10587459565954668,0.7597409906794425,CC(C)=C1CC=C(C)CC1,1
1258,0.5302096915363861,0.050321482952684904,0.8120408014585974,0.12810568315521223,0.9497460198429541,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
2878,0.3812927766175531,0.2249372098188574,0.799089567606983,0.6921396004503274,0.950187854634315,OCC(CBr)(CBr)CO,0
1602,0.5463745120648378,0.006796591872758717,0.6189721174939861,0.38966508983576864,0.7133708240361367,CN(C)N,0
2305,0.9952321011524266,0.08677818111267999,0.8081408871573569,0.9955186931183186,0.9495128936217333,FC(F)(F)COc1ccc[n]c1Cl,0
1,0.0945793738911509,0.22515449680545446,0.5782266431315041,0.11782804270674865,0.5224259779455859,Br/C=C\Br,0
2442,0.5291025422616844,0.20786951107869756,0.7573129646212715,0.8451419018556807,0.9544638315762154,NCCNCCS(O)(=O)=O,0
1275,0.38111389259417905,0.031831537719530956,0.6857759541504093,0.6919803621906926,0.5183852403499001,CCCCCCCCCO,1
2321,0.9953129767727087,0.045298570664417004,0.8282572998970177,0.9955996606419228,0.9507073899850107,Fc1cccc([n]1)C(F)(F)F,0
415,0.5607787477394801,0.053620203677720635,0.8793733355602945,0.9946946354159585,0.9511123322204347,CC(C)(C)c1cc(cc(/N=N/c2ccccc2[N+]([O-])=O)c1O)C(C)(C)C,0
1174,0.38329452109063755,0.037568902805514615,0.7355021794383695,0.8442394712261274,0.7188459762315713,CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC,0
2890,0.38129136159624766,0.036018699698436796,0.7913175377868524,0.692139508016466,0.7169086276507378,OCC1CCC(CC1)CO,1
1358,0.38172862094216864,0.02771561143226181,0.7009941500159825,0.6919662752311282,0.7142934622209938,CCCCOCC(C)O,1
1025,0.3842558121404811,0.041395683857551824,0.759318651664624,0.8442396172091997,0.7189712923506026,CCCCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)CC,1
2790,0.5308040614876055,0.03551029659451582,0.8177496526780178,0.8450677642411715,0.7477092886540615,OC(=O)CCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(O)=O,1
61,0.04514305648597583,0.04529247406425757,0.8069492529514048,0.11888992169850862,0.7372020111064902,C1C=CCC2C=CCC21,0
252,0.38432311280110376,0.03129168668930166,0.7412843120626682,0.8444034549877011,0.7209299624611378,CC(=O)CC(=O)OCCCC,1
1828,0.5327353661877487,0.057663107523535095,0.8565424695044029,0.6957018848889639,0.7658863763530536,COc1cc2c(CC#N)cccc2cc1,0
2613,0.5305302021659486,0.05275807807558175,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
2143,0.5378159468725547,0.0870451125811571,0.8192404277822304,0.9946941609055164,0.7516018825217341,Cc1ccc(cc1Cl)[N+]([O-])=O,0
1763,0.3827292349305962,0.01873471501463747,0.6903736904571112,0.31575928807512466,0.5190842506542316,COCCOCOCCOC,0
2882,0.9964446210756961,0.033703954304102834,0.9308322349192412,0.9966768781787141,0.9891228200444412,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0
2504,0.5614929432433735,0.20821330063478177,0.9135424516096811,0.8454736024737495,0.9560667906517891,Nc1cc(N)c(cc1)/N=N/c1ccc(cc1)-c1ccc(cc1)/N=N/c1c(cc2cc(c(/N=N/c3ccccc3)c(O)c2c1N)S(O)(=O)=O)S(O)(=O)=O,0
564,0.529210515354241,0.051068345185548536,0.8165902036329757,0.1658435155672903,0.7254344376542298,CC(C)CC(C)Nc1ccc(cc1)Nc1ccccc1,0
608,0.5295166974068484,0.035811821379215625,0.852665811667299,0.8442387276568928,0.7524814035493138,CC(C)N1C2CC(=O)CC1CC2,0
2308,0.9952317840166685,0.08701525990788322,0.826037796866572,0.9955185104549986,0.9507069180681053,FC(F)(F)c1ccc(Cl)cc1,0
1969,0.5611205983437322,0.0527626116664372,0.8490311112401523,0.6919982381969788,0.7563488805368174,Cc1cc(/N=N/c2ccc(O)cc2)c(cc1/N=N/c1ccccc1OC)OC,0
2131,0.5296620456425152,0.207875924900852,0.8449377350689128,0.8451937270547725,0.9558415555591325,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccccc1,0
1422,0.5295178382490664,0.053711664230737144,0.8646860282059399,0.8444064192933802,0.7656600778302414,CCN(CC)c1cc(O)c(cc1)C(=O)c1ccccc1C(O)=O,0
515,0.38111403724515736,0.045147715009187295,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
1523,0.3861770065457182,0.20721434823834978,0.7773832130211159,0.8451378905641787,0.9546841231102752,CCOS(=O)(=O)OCC,1
2390,0.5295795563115959,0.019034750845712656,0.6903736904571112,0.8442396076618179,0.7179516124111264,NC(=O)NCCO,1
616,0.5292102242960439,0.050998323622365616,0.814421769247872,0.1658452979172518,0.7252918855449424,CC(C)Nc1ccc(cc1)Nc1ccccc1,0
2631,0.38425394644010336,0.033701362887901654,0.7370076862430289,0.8442392595287851,0.7188371022940463,O=C1CCCCCCCCCCCCCCO1,1
1157,0.38425610984956915,0.03561931231548582,0.7354513966087775,0.844239669377504,0.7188429460739943,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC,1
449,0.39709141737322273,0.03366380127185231,0.8029889869287162,0.32884713009400024,0.9501186350641073,CC(C)(CC)OOC(C)(C)CC,0
1584,0.5297187633142957,0.03340555772084591,0.7840535964297177,0.1105596060794374,0.7363404186732568,CN(C)C1CCCCC1,1
2147,0.5307250558759997,0.05119406446121966,0.8198281302826532,0.844638644550785,0.7514833108399722,Cc1ccc(cc1N=C=O)N=C=O,0
1934,0.5327507986337401,0.04000205656708872,0.7676385979930546,0.6957017572008126,0.7510746372580522,Cc1[n]coc1C#N,0
2038,0.5773119208512312,0.05242999132020365,0.9080760332745232,0.6919976035744457,0.8002331189650237,Cc1cc(c(O)cc1)-[n]1[n]2c3ccccc3[n]21,0
3085,0.5302581300940834,0.20891529496874117,0.8142774841480539,0.1699464710270476,0.755142202292538,S=c1[nH]c2ccccc2[s]1,0
907,0.38348992363011103,0.034004409178256756,0.7412843120626682,0.844402934933582,0.721320484242269,CCC(=O)CC(=O)CC,1
3140,0.5378158555398338,0.08701425771280197,0.8015088924068292,0.9946941350401215,0.7415013020806617,[O-][N+](=O)c1cccc(Cl)c1,0
400,0.38130230830498313,0.05534414538939558,0.8786789387584536,0.6921583432721976,0.9511051430066809,CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O,0
1740,0.3842926356571179,0.022843065286948794,0.6603220506568478,0.8442390760224501,0.7179396955436558,COC(C)=O,1
2675,0.38348808958534697,0.08706520480469498,0.8999661188666285,0.844403199575724,0.7745844094636194,O=C1c2cccc(Cl)c2C(=O)c2ccccc12,0
1618,0.5300765313142941,0.02593117725851113,0.7412843120626684,0.11137001976528119,0.715531010621314,CN(CCCN(C)C)CCCN(C)C,0
1202,0.036892737339145,0.03701484744639966,0.7118501547758965,0.08984549924548671,0.5262891477324814,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1748,0.3825843647860787,0.03826677589848365,0.7632499989519741,0.31572367141816915,0.7160929537755972,COC1CCC=CO1,0
2421,0.5286334527727687,0.03648336850449141,0.8043809153280221,0.8442422922321713,0.7381481093759451,NCC1CCC(CC1)C(O)=O,0
3135,0.5383884310211808,0.32784186776437935,0.8555895553936459,0.9950131742221819,0.9524637962622612,[O-][N+](=O)c1ccc(cc1)OP(=S)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O,0
1707,0.38465828946141656,0.032654806192074115,0.7266424576854772,0.8444035283461551,0.7192225879095719,COC(=O)CCCCCCCCC(=O)OC,1
3079,0.5297122917501222,0.21715877027030234,0.8280498659139354,0.13081061226353116,0.7400138500087138,S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0
1839,0.3843604840111974,0.05084413044520142,0.8154480320266532,0.8444037539264908,0.7414499072487358,COc1ccc(cc1)C(=O)CC(=O)OCC,1
930,0.5358983094650953,0.02873275604593767,0.6903736904571112,0.8446529695677321,0.7152170705525125,CCC(C)N=O,0
7,0.09430241729862776,0.22542645165123432,0.8029889869287168,0.03384684398298951,0.7371285389378339,BrC1CCC(Br)C(Br)CCC1Br,0
2753,0.3845787692405582,0.04072435545760528,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C/C(O)=O,1
2838,0.384235434035856,0.05753254964576915,0.8530955179539385,0.8442424108166688,0.768106359469917,OC(=O)c1cccc2ccccc21,0
1576,0.5299146758366113,0.21714528416773543,0.768881625592535,0.11192759376853109,0.7385200194623125,CN(C)C(=S)SSC(=S)N(C)C,0
84,0.3817083656132345,0.019457568944195536,0.5360455779840384,0.3146222721551858,0.5200174767855145,C1CO1,1
2013,0.5286364434471467,0.2079046398555977,0.8563066697468781,0.8451421523088294,0.9556469125798697,Cc1cc(N)c(cc1Cl)S(O)(=O)=O,0
1081,0.38132664002607086,0.031602969329217634,0.7170837572835824,0.6921409868614943,0.7151919427565624,CCCCCCC(O)CO,1
2093,0.5533089332959569,0.03994569961848632,0.7103878615003509,0.24689559475934234,0.7209332760645926,Cc1cc[n][nH]1,0
429,0.38348815052993634,0.05569724604400311,0.9012548771112634,0.84440340399983,0.9507109419271482,CC(C)(C)c1cc2c(cc1)C(=O)c1ccccc1C2=O,0
1809,0.5378167539097265,0.08702731405552405,0.8481406775290299,0.9946942603138242,0.7597902318360387,COc1cc(c(cc1Cl)OC)[N+]([O-])=O,0
2337,0.5607838247746164,0.05240924381793782,0.8268237559585094,0.9946949930654319,0.7424445399095101,N#CCCN(CCOC(=O)c1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
2995,0.38112123707761825,0.2247715218156187,0.8229284651304061,0.6919972712939523,0.7554516831095168,Oc1cc(Cl)c(Br)cc1Cl,0
623,0.3972392470686912,0.031877766760964155,0.7738085493124575,0.8442395246628855,0.9495124280624135,CC(C)OC(=O)OOC(C)(C)C,0
2493,0.5286374328968515,0.20821233789893773,0.905584583187124,0.8454687972589574,0.9560707668818178,Nc1c2c(cccc2O)c(cc1S(O)(=O)=O)S(O)(=O)=O,0
2079,0.38130169864830954,0.05455105892321643,0.8953164862555708,0.6921581606662817,0.9525554098450023,Cc1cc(ccc1O)C1(CCCCC1)c1cc(C)c(O)cc1,0
1124,0.38460178774154397,0.05070172119456812,0.8121452927826148,0.8444061888479486,0.7409663434786863,CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O,1
2867,0.38111397259769264,0.05129775071481041,0.769883421482443,0.691980455486256,0.7218236128396927,OC/C=C/c1ccccc1,1
1276,0.38112104989014073,0.05066890680209729,0.7890843889754936,0.6919975712197706,0.7231739021167466,CCCCCCCCCc1ccc(O)cc1,0
1158,0.38425644679264526,0.03599939555525761,0.7354624481920033,0.8442397317901227,0.718843951184411,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC,1
2966,0.5331303899166904,0.2079058418307474,0.8391686132314281,0.8451425751747366,0.9556190024087565,OS(=O)(=O)c1ccc(cc1)Nc1[n]c(Cl)[n]c(Cl)[n]1,0
247,0.5290346068781249,0.08702898180249918,0.808822213428864,0.8444034995273606,0.7510876786175924,CC(=O)CC(=O)Nc1ccccc1Cl,0
868,0.5303021372277263,0.029136252883019687,0.8125673404856332,0.8444035613898291,0.7226698848178634,CC1CC(NC(N)=O)NC(=O)N1,0
664,0.5290237589810345,0.03015206382024488,0.7412843120626684,0.1642786416373497,0.717711553631657,CC(CC)NC(C)CC,0
376,0.5286349919918392,0.032325899279057546,0.7147274373120511,0.3894160885030966,0.9492832493463869,CC(C)(C)N,0
3054,0.383302516371105,0.057622921115343784,0.8579897639935719,0.8443214435437596,0.7714341859933453,Oc1ccc2ccccc2c1C=O,1
2987,0.5290351632958816,0.08888154251881858,0.8515709223397078,0.8442393189647919,0.7666729479967649,Oc1c(cc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1,0
2683,0.5307208960052794,0.03030050524001604,0.6939587569480274,0.8446385361904263,0.5319924992349463,O=C=NCCCCCCN=C=O,0
2286,0.27672232589683476,0.08733598560588024,0.7939132672310636,0.12547480357194488,0.750973738105259,Clc1ccccc1CCl,0
2154,0.5380993957222953,0.05103330742375861,0.8354260897874758,0.994852767220316,0.7578144314138742,Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
392,0.39744735005610243,0.05519077135357986,0.8211406147716326,0.32919005013922653,0.9507842566744362,CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C,0
2930,0.38111384409162863,0.05028944553338277,0.7679607448629481,0.6919803549322519,0.7217549317837708,OCCc1ccccc1,1
2701,0.38330893389067766,0.0513282741228171,0.8130474190634155,0.8443213937462641,0.7275708054287376,O=Cc1cc(ccc1)Oc1ccccc1,0
753,0.3842929086536704,0.04093643327879948,0.7209682985697514,0.8442392121720963,0.7188246665929812,CC/C=C/CCCCCCCC(=O)OC,1
278,0.5608433957106791,0.20592444028166923,0.8462960428759596,0.8442396001274577,0.7524173904190289,CC(=O)Nc1cc(ccc1/N=N/c1[n][n]c(SCC)[s]1)N(CCC)CCC,0
1978,0.5533100565147326,0.04182808903174973,0.7345469045525291,0.24618112283277363,0.7265345998285999,Cc1cc(C)[nH][n]1,0
434,0.38112063588309786,0.051243876880589456,0.826037796866572,0.6919973922461304,0.9507069180681053,CC(C)(C)c1ccc(O)cc1,0
2755,0.38423497072663704,0.051356318640658205,0.7742122448034584,0.8442423831858394,0.7219973757451558,OC(=O)/C=C/c1ccccc1,1
3158,0.05989930296745549,0.06009756178035769,0.8627523362794595,0.12805023762679893,0.7587060699965673,c1c2ccccc2cc2ccccc21,0
1363,0.38431391480100396,0.027577935309017587,0.7095162695810338,0.8442393898729337,0.717954766202721,CCCCOCCOCCOC(C)=O,1
711,0.384235147618742,0.022920104642649652,0.6189721174939861,0.8442422489186456,0.7170600778181059,CC(O)=O,1
2784,0.38457824058240675,0.029402720340069688,0.714727437312051,0.8444075931038963,0.7185281483840872,OC(=O)CCC(O)=O,1
1331,0.530205378364832,0.030163936112210465,0.8121083971267946,0.8442391240056393,0.7472915203279403,CCCCN(CCCC)C(=O)N(CCCC)CCCC,0
2574,0.5286362647307792,0.20790380288012228,0.8368910089651849,0.8451420336132269,0.9556453654337792,Nc1ccccc1S(O)(=O)=O,0
257,0.38349081200603985,0.03294288212465024,0.7147274373120511,0.8444030350254332,0.7204456821891979,CC(=O)CC(C)=O,1
980,0.529033202452525,0.029754225710154292,0.7661393634814063,0.8444053324282261,0.7379157113923039,CCCC(=O)NC(C)C(O)=O,1
1614,0.5310550176334305,0.2082118938047265,0.8717095020926314,0.8454722381997597,0.95602565281462,"CN(C)c1ccc(cc1)C(c1ccc(cc1)N(Cc1cc(ccc1)S(O)(=O)=O)CC)=C1C=CC(C=C1)=[N+](Cc1cc(ccc1)S(O)(=O)=O)CC |c:32,t:39|",0
1271,0.3862000737695168,0.20736642177328923,0.7580597430593465,0.8451426928136274,0.954464791894014,CCCCCCCCCCOS(O)(=O)=O,1
3179,0.5337738392038429,0.0603886555616181,0.8702934032292042,0.24295821681862387,0.7789074893816892,c1cccc2c3[nH]c4[nH]c([nH]c5[nH]c([n]c6[nH]c([n]c([nH]3)c21)c1ccccc16)c1ccccc15)c1ccccc14,0
2077,0.5318920681139758,0.05115100095222397,0.812222428165843,0.3895385573608049,0.7511066548691487,Cc1cc(ccc1N)NCCC[n]1cc[n]c1,0
2260,0.2791880868423049,0.09362341770857785,0.8449641442865439,0.11772483851228624,0.9507383306556234,Clc1cc(Cl)c(cc1)C(Cl)(Cl)Cl,0
2782,0.384584065928272,0.027908744678260877,0.7147274373120511,0.8444079376822815,0.7204456821891979,OC(=O)CC(O)=O,1
2922,0.3822962768128164,0.020351558022297822,0.6968077282377033,0.6921399367267852,0.520150369398375,OCCOCCOCCOCCO,1
1755,0.9952324524355132,0.05158571799587791,0.8369889498356802,0.9955195057616988,0.9507085207824885,COCCCCC(=O)c1ccc(cc1)C(F)(F)F,0
983,0.03259404523609333,0.03270192723799137,0.6797461866305622,0.09154335923178439,0.7142917987575843,CCCC(C)C,1
1672,0.5291245586247801,0.022454128400573536,0.6797461866305622,0.8442421372217679,0.7179508187642851,CNCC(O)=O,1
2760,0.384235456358585,0.09002070171303206,0.7147274373120511,0.8442421090384662,0.7373682436332525,OC(=O)C(Cl)Cl,1
2596,0.9957335241666527,0.024455134135688117,0.822928465130406,0.9959896583254613,0.9510572848368388,O=C(OC(=O)C(F)(F)F)C(F)(F)F,0
2201,0.276980676392224,0.0878975478677993,0.6903736904571114,0.029366671633900165,0.7151786055267784,ClC(CCl)CCl,0
316,0.5607979044434184,0.2049617515849988,0.8569344095707988,0.8445703758559939,0.7559764237007917,CC(=O)OCCN(CCOC(C)=O)c1cc(NC(=O)c2ccccc2)c(cc1)/N=N/c1[n]c2ccc(Cl)cc2[s]1,0
270,0.529032022582423,0.05018662109516103,0.7742122448034584,0.8442390444090224,0.721852271409886,CC(=O)NCc1ccccc1,1
1195,0.03534191605736603,0.035458893150190074,0.7095162695810338,0.08983050130083345,0.5239683405887187,CCCCCCCCCCCCCCCCCCCCCCCCC,1
2741,0.5335304329788286,0.03431984839851432,0.8793649971937918,0.8452019139491527,0.7841547029895892,O=c1[n](CCCCCCN=C=O)c(=O)[n](CCCCCCN=C=O)c(=O)[n]1CCCCCCN=C=O,0
2345,0.5327492375498997,0.04945296343258604,0.769883421482443,0.6957016345554731,0.7217560710796681,N#CCNc1ccccc1,0
2624,0.5297556467720339,0.2243315563220344,0.7790597950743547,0.8444030084284937,0.7471222775762579,O=C1CCC(=O)N1Br,0
1497,0.3846167719669755,0.051639078795231275,0.8393669429120649,0.8444036253987952,0.7617458057985276,CCOC(=O)c1ccccc1C(=O)OCC,1
1354,0.38498668234958,0.05268791600027639,0.8578103728064871,0.8445689503499214,0.7622058459358703,CCCCOC(=O)c1ccc(cc1C(=O)OCCCC)C(=O)OCCCC,1
701,0.5286360297773824,0.050993722440265954,0.836224753655323,0.8442427199392064,0.9509255907966173,CC(N)(Cc1cc(O)c(O)cc1)C(O)=O,0
2136,0.5296644187634438,0.20811848636262764,0.8536267261500649,0.845544567462412,0.9562452241498822,Cc1ccc(cc1)S(=O)(=O)Oc1cc(ccc1)NC(=O)NS(=O)(=O)c1ccc(C)cc1,0
1430,0.5295236909453149,0.2016899386250801,0.7763164705612914,0.8442387410580108,0.7385368398398992,CCN(CCCC)C(=O)SCCC,1
1558,0.05216525050551213,0.05233791062220855,0.8029889869287165,0.24378879978393672,0.7513444202023146,CCc1ccccc1C=C,0