Unnamed: 0,BCUTi-1h,BCUTp-1h,SpDiam_A,BCUTs-1h,BCUTd-1h,smiles,Class
2894,0.3851927319764474,0.0250531615746631,0.7495007734254199,0.844239503588526,0.7204975833228596,OCC1COC(=O)O1,1
861,0.5607835405444384,0.0523559637295008,0.8646660371686108,0.9946949334103684,0.7584755488894903,CC1CC(=O)N=NC1c1cc(c(cc1)NC(=O)c1ccc(cc1)OC)[N+]([O-])=O,1
3017,0.529034905212638,0.0576717662129199,0.8618996545746078,0.8442393440712836,0.7605246501707911,Oc1cc2ccccc2cc1C(=O)Nc1ccccc1,0
2052,0.3822950738396602,0.0559102126664037,0.8697206206787317,0.3151984259931997,0.7655132410047591,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
2655,0.5290417602154167,0.051747084466797,0.834598963737341,0.8444034455087388,0.7621476180616806,O=C1NC(=O)c2ccccc12,1
2830,0.3842358575778828,0.201741571110444,0.8177359608420409,0.8442425077793765,0.7409696604411874,OC(=O)c1ccc(cc1)Sc1ccccc1,1
3046,0.3848303781976687,0.2082904272478249,0.8647738666333162,0.845137998170399,0.9569715067550424,Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,0
2948,0.997344204523576,0.2078858270523498,0.954195162520928,0.997516528086278,0.99391816047401,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
847,0.5607846203307285,0.2082008373415315,0.8734555465555719,0.845551562726631,0.9560322101688644,CC1=NN(c2cc(ccc2)S(O)(=O)=O)C(=O)C1/N=N/c1cc(Cl)c(Cl)cc1S(O)(=O)=O,0
3070,0.3833020605338957,0.0505929221536625,0.7939132672310636,0.8443213062045063,0.7509889746098801,Oc1ccccc1C=O,0
1243,0.2765227645534294,0.0863642208073859,0.6968077282377033,0.0895733359325575,0.520150369398375,CCCCCCCCCCCCCl,1
2560,0.5310883160459139,0.0447483384446552,0.7773832130211159,0.3897206976597126,0.7259847540257783,Nc1cccc(N)[n]1,0
3047,0.3855258396365939,0.2079034344251356,0.826037796866572,0.8451422569059033,0.9556164404839568,Oc1ccc(cc1)S(O)(=O)=O,1
2622,0.3834866280298641,0.052819846024797,0.8550842703350799,0.844402928883206,0.7618245221254657,O=C1C=CC(=O)c2ccccc12,0
2015,0.5286356226539581,0.0507034891028559,0.7773832130211159,0.3895382420798957,0.7259847540257781,Cc1cc(N)ccc1,0
446,0.3811204864459201,0.2263630946146358,0.8342349459491156,0.6919595930109893,0.9720409277956076,CC(C)(CBr)C(O)(Br)Br,0
1412,0.2765223882318635,0.0863767793726443,0.5053886176234343,0.0895464729766548,0.4783365852993791,CCCl,0
636,0.3811140823886685,0.0514965299664053,0.8043809153280218,0.6919804578620357,0.7393926149025657,CC(C)c1ccc(CO)cc1,1
1923,0.5329639041705678,0.0572526721680132,0.8832410799095676,0.6957031294528722,0.7779533818524739,C[n]1c([n]c2ccccc12)-c1cc(C)c2[n]c(CCC)[n](Cc3ccc(cc3)-c3ccccc3C#N)c2c1,0
1400,0.52960741383216,0.0248748471496182,0.794876259107552,0.8442391870908739,0.7385421450208355,CCCOC(=O)N1CCNCC1,1
3151,0.5315703496276614,0.0313710190783022,0.6464770402217779,0.2441376084902608,0.5441273779819337,c1[nH]cc[n]1,1
2022,0.3811205270596818,0.051695111200424,0.8025770095358823,0.6919972536875032,0.7510724973590708,Cc1cc(O)c(C)cc1,0
1420,0.5483629607590021,0.0207189302369825,0.7147274373120512,0.8446531397119581,0.7161045666073639,CCN(CC)N=O,0
947,0.3814712799775841,0.0348747298826144,0.799089567606983,0.6922988558207875,0.950187854634315,CCC(CO)(CO)CO,0
2921,0.3820736893513738,0.0198598943180557,0.6857759541504093,0.6921396521350378,0.5183852403499001,OCCOCCOCCO,1
3143,0.538099160333708,0.057304926258691,0.8724287980661514,0.9948529348360284,0.7744597092355379,[O-][N+](=O)c1cccc2c(cccc21)[N+]([O-])=O,0
1674,0.5291817595694668,0.0244226459605353,0.6439471700538358,0.3894777990668302,0.5120321964178712,CNCCCN,1
1580,0.5298398596667404,0.0523223351886388,0.8787874033390054,0.8442392735305937,0.952527979471809,CN(C)C(Cc1ccccc1)(CC)C(=O)c1ccc(cc1)N1CCOCC1,0
2990,0.5611979203029547,0.2100860259399362,0.910431966288844,0.8474773680480037,0.9586080723013226,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
204,0.3811135757880941,0.0424165022223406,0.6797461866305621,0.6919802377668397,0.7179508187642842,CC(=C)CCO,1
922,0.3811186244646753,0.0352331474519489,0.7773832130211161,0.6919597637795711,0.9497381864734084,CCC(C)(O)CCCC(C)C,1
241,0.531643836809577,0.0515075010520326,0.8376600112374739,0.8445685467883475,0.755567167707925,CC(=O)CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1,0
80,0.3816572800103199,0.0382242969277584,0.7147274373120511,0.3148163970777206,0.5331238824080743,C1CCOC=C1,0
1841,0.381995713541035,0.0868543688668866,0.8937729801932515,0.3152869684698316,0.9534913952580124,COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccc(cc1)OC,0
2587,0.3833138193828644,0.0872285300090938,0.7990895676069827,0.8442387924590238,0.7409308013048554,O=C(Cl)c1ccc(Cl)cc1,0
789,0.5292180168246232,0.0390650045264441,0.909335049441271,0.8442393215928219,0.9539500332848996,CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O,0
2418,0.528634063076308,0.0517490563473203,0.8402925854613678,0.3894342152217824,0.7570494501066299,NC1CCCc2ccccc21,0
1838,0.3843271517266462,0.0547252759506252,0.8593541522623487,0.8442428486761935,0.7622645568718511,COc1ccc(cc1)-c1cc(ccc1C(O)=O)OCCCCC1CO1,0
2492,0.5461060589269753,0.0581281181933637,0.9065935418972096,0.8447345139839415,0.7794359908584069,Nc1c2c(ccc1/C=N/N=C/c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
950,0.3858272141628402,0.2078847680620595,0.835659917713315,0.8452674743658408,0.9556039738176692,CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S(O)(=O)=O)CCCC,1
357,0.3973937574353168,0.040772960109079,0.8343693696789173,0.8444048871397993,0.9510291567773242,CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C,0
1432,0.5608007584689081,0.2079147200663912,0.8938696899520318,0.8452017847593292,0.9556609229582138,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
1753,0.3822295077295279,0.0273844557882048,0.7600258115027633,0.6919806088060944,0.7178872270884625,COCC(C)OCC(C)OC(C)CO,1
1096,0.5290328536048041,0.0412348797401094,0.7403048252297033,0.8442393937310388,0.7189125238818092,CCCCCCCC/C=C/CCCCCCCC(=O)NCC(C)O,1
1724,0.3846596330737575,0.057738758394125,0.8587382589924365,0.8444037677870528,0.7554206847813184,COC(=O)c1cc2ccc(cc2cc1)C(=O)OC,0
1826,0.5306089930094768,0.0518765975624403,0.8653040823107924,0.8444395481509264,0.7604164250338079,COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N,0
2916,0.5290244966482747,0.049434566167557,0.769883421482443,0.691980403877351,0.7217558451622484,OCCNc1ccccc1,0
3104,0.5378160429241801,0.0884945023498677,0.81924042778223,0.9946941582111086,0.7516018825217345,[O-][N+](=O)c1cc(Cl)c(Cl)cc1,0
408,0.3814909224876195,0.0602546271980334,0.9023646819432172,0.6923226860820494,0.952643127950312,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
1743,0.3820390342825099,0.0265367839140582,0.7367048952857865,0.6919804257982409,0.7157745959632572,COC(C)COC(C)CO,1
1917,0.3819821929292044,0.6275748731881072,0.8918689636375908,0.3154412982489558,0.9534517729504108,C[Si]1(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1)c1ccccc1,0
680,0.3812909620738791,0.0325669997785018,0.7147274373120511,0.6921393808645342,0.7152017837140494,CC(CCO)CCO,1
698,0.2767733409681319,0.0873702038907622,0.6603220506568478,0.0887670956467394,0.7142801443688659,CC(Cl)CCl,0
1188,0.0346237897667203,0.0347383899559968,0.7074525425520781,0.08982411071521,0.5228720944780222,CCCCCCCCCCCCCCCCCCCCC,1
198,0.5303112990020793,0.0425713113189348,0.7707046681041194,0.8442391636092339,0.949512396083116,CC(=C)C(=O)OCC[N+](C)(C)C,1
643,0.532611650220328,0.054009785520332,0.8590459724725775,0.2576901829839078,0.7696522157446918,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(cccc1C(C)C)C(C)C,0
2634,0.5303878126186552,0.0528684984288906,0.833532114586965,0.8447343142491792,0.7486008546789032,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
858,0.5456365972653394,0.2079049614105056,0.850494396683253,0.8451980428024766,0.9556185637933536,CC1CC(=O)N(N=1)c1ccc(cc1)S(O)(=O)=O,0
386,0.5327660182338563,0.0433749899686671,0.937729523084083,0.8444048901265291,0.9524056712636678,CC(C)(C)OC(=O)NC(C(=O)N1C2CC2CC1C#N)C12CC3(O)CC(C1)CC(C2)C3,0
1123,0.5295244712619867,0.0326905427725265,0.7799478234186018,0.8442392589800873,0.7385451560376969,CCCCCCCCCC(=O)N(CCO)CCO,1
2903,0.3812918823900619,0.0239981967599052,0.6189721174939864,0.6921393449877877,0.5076207192431794,OCCCO,1
2593,0.5297978684909346,0.207877940771078,0.8540615093051344,0.8451940126381297,0.9558437939937682,O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1,0
2304,0.9957327172364172,0.0255197533447494,0.799089567606983,0.99598733585177,0.9509593347399404,FC(F)(F)CC(F)(F)F,0
2964,0.3860253459799669,0.2082002489392877,0.870604174682832,0.8454694039862347,0.956013443317276,OS(=O)(=O)c1cc2ccc(Cc3cc4ccc(cc4cc3)S(O)(=O)=O)cc2cc1,0
3184,0.0535061592871666,0.0536832576355267,0.8142223601261473,0.129427770506672,0.7424497479261688,c1ccccc1-c1ccccc1,1
405,0.38425513418087,0.052311854796304,0.8503105644105078,0.8442426053361787,0.950739782333904,CC(C)(C)c1cc(CCC(O)=O)ccc1O,0
1513,0.3821779815861954,0.0204827582323513,0.6939587569480274,0.6919805325974808,0.5196594845492032,CCOCCOCCOCCO,1
479,0.3970928971735281,0.0519482929160402,0.8507225857240605,0.3288498155297973,0.9513486587181322,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,0
2150,0.537816073084497,0.0509629208221376,0.8192404277822304,0.99469421840659,0.7516018825217341,Cc1ccc(cc1O)[N+]([O-])=O,0
2688,0.995232081877906,0.0506584744184607,0.8327180346975065,0.9955191354803932,0.9507078364665178,O=C=Nc1cc(ccc1)C(F)(F)F,0
2043,0.5607776935806474,0.0536669355682049,0.864095830123989,0.994694646827074,0.760033780997213,Cc1cc(c(cc1)/N=N/C1c2ccccc2C=CC1=O)[N+]([O-])=O,0
2577,0.383292805825139,0.050743294997574,0.824527572575494,0.8442388193269663,0.748733264661326,O=C(C1CCCCC1)c1ccccc1,0
903,0.0928078075691689,0.2247400482499827,0.5053886176234343,0.0895080340103184,0.4783365852993791,CCBr,0
1155,0.5290342740446423,0.0343454387868818,0.7874617314172122,0.8445725778511015,0.7383238832118881,CCCCCCCCCCCCCC(=O)NC(CCC(O)=O)C(O)=O,1
1824,0.3842850683470997,0.0508649210186553,0.825268173859868,0.8442425247397323,0.7519405459046522,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
1913,0.5321684665305577,0.6261796387476297,0.8162179722764126,0.3178871406401544,0.9499689364194012,C[Si](O/N=C(/C)\CC)(O/N=C(\C)/CC)O/N=C(\C)/CC,0
125,0.2765218218924663,0.0863821407741041,0.5782266431315041,0.2437794275844033,0.502586144955092,C=CCCl,1
852,0.560777229912961,0.0503731205499152,0.8331210193747361,0.99469453717348,0.7575315286818161,CC1C=CC(=O)C(C=1)/N=N/c1ccccc1[N+]([O-])=O,0
1471,0.3842550515585441,0.093418896521647,0.7920448398680463,0.8442389910167889,0.9506973882624928,CCOC(=O)C(Cl)(Cl)Cl,1
387,0.3860513184600749,0.0326111082542648,0.799089567606983,0.8444046653590045,0.9498369612725284,CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,1
1522,0.381487121160025,0.3194174016530769,0.8335978407892137,0.3142903646888172,0.7487814248110354,CCOP(c1ccccc1)c1ccccc1,0
720,0.3812936755958853,0.0281480827801514,0.6797461866305621,0.6921324982181628,0.7142917987575843,CC(O)CCO,1
1200,0.0362107487523486,0.036330601567091,0.7110604019682634,0.0898387245797348,0.5252729068695184,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1725,0.3843127267552773,0.0506116536278334,0.8043809153280219,0.8442392678655388,0.7412876431050545,COC(=O)c1ccc(O)cc1,1
2050,0.3833136744713576,0.0866564294633883,0.8177359608420413,0.8442388283523516,0.7424324081122504,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
3133,0.5378164066602826,0.0506736754852221,0.8142223601261476,0.9946943894030568,0.742173839281851,[O-][N+](=O)c1ccc(cc1)C(O)=O,1
1234,0.5297184859197501,0.0333781949604781,0.7112858293465134,0.1107999517537713,0.7142968827570257,CCCCCCCCCCCCCCN(C)C,1
143,0.3842545995603239,0.0863651042870006,0.7038691215554549,0.8442389659114162,0.7188210840709878,C=COC(=O)CCl,1
2684,0.5307212333955942,0.051222105750859,0.8008683062438164,0.844638703166563,0.7268239035212429,O=C=NCc1cc(CN=C=O)ccc1,0
946,0.3842762143414342,0.0357835566574168,0.8229284651304064,0.8442425136228049,0.9513640854972916,CCC(CO)(CO)C(O)=O,0
2660,0.3849828621758226,0.0426575304178127,0.834598963737341,0.8444038188981113,0.7519205348213577,O=C1OC(=O)C2CC=CCC12,0
1527,0.3842834944156705,0.0509064915542902,0.8282572998970177,0.8442425561470854,0.7574904004234161,CCOc1cc(O)c(cc1)C(O)=O,1
74,0.5290218048930537,0.0292157666529112,0.7147274373120511,0.1646325571522342,0.5207265915265855,C1CCCCN1,1
1554,0.0539937046935885,0.0541724167531069,0.8245275725754944,0.1284290755431658,0.742539417597673,CCc1ccc(cc1)-c1ccccc1,0
1419,0.5295139404648466,0.0222679906786393,0.7147274373120512,0.0974664770297321,0.7160665425375292,CCN(CC)CC,1
2424,0.528808088721862,0.0340098550483674,0.8602668987092383,0.3896474820921077,0.9501946534169324,NCCCC1OCC2(CO1)COC(CCCN)OC2,0
506,0.5295368057616328,0.0483319175235922,0.8683345884944255,0.84456849108692,0.9525246774225572,CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C,0
2506,0.528635771544272,0.0497613996233546,0.7773832130211159,0.6919973148891413,0.7259847540257781,Nc1cc(O)ccc1,1
2277,0.5302585476428869,0.0872494432499422,0.7773832130211159,0.2424486357932432,0.7259847540257783,Clc1cccc(Cl)[n]1,0
1955,0.3855442357808556,0.225400282374382,0.9368233562944928,0.8451393630028323,0.956954932584573,Cc1c(cc(Br)c(O)c1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C,0
1572,0.5301417378156592,0.0884996025736195,0.8191094169794632,0.844239027884438,0.7511480280301416,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
1446,0.5308541239012179,0.0213385413360071,0.8177359608420413,0.1003831116614764,0.7210901107757637,CCN1CN(CN(C1)CC)CC,1
3154,0.5302564174932574,0.0554076862198562,0.8296862194504214,0.1700741888442279,0.7558940828434176,c1c([nH]c2ccccc21)-c1ccccc1,0
1048,0.3818589849509837,0.036192102768374,0.8182057711806839,0.6919663128741966,0.7369205443011632,CCCCC1CC(OC)C(O)CC1,1
2248,0.2784010852748104,0.0923184748850787,0.9049509015820908,0.0880985821557976,0.7885825939652483,Clc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
541,0.5312402348391045,0.0549734596602818,0.8854904863384159,0.8444062166547055,0.952315252031138,CC(C)C1(C)N=C(NC1=O)c1[n]c2ccccc2cc1C(O)=O,0
2489,0.5611380606763761,0.2093992636123677,0.9136145251633782,0.846782489135234,0.9574186271148332,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
834,0.3844272621658882,0.0474824967189904,0.9313286062681856,0.8445684335167529,0.9735329126327992,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(OC(C)=O)C(C)=O,0
2557,0.5286371940247379,0.2081976199862602,0.8973924526287363,0.8454681325475033,0.956069047703874,Nc1ccc2c(cccc2S(O)(=O)=O)c1S(O)(=O)=O,0
2447,0.5286330302095479,0.0502940432647617,0.7679607448629481,0.3894780899710268,0.7217549317837708,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
2733,0.3854915739197069,0.2077198683007453,0.7765192733640787,0.8451372174865748,0.9546841810561736,O=S1(=O)CCCO1,1
34,0.0515720328473698,0.051742729491655,0.7899555911207397,0.1289466216169778,0.7224254997646444,C(Cc1ccccc1)c1ccccc1,1
650,0.3832921016651212,0.0347623337047779,0.7412843120626682,0.8442386352650089,0.7200941420458963,CC(CC(=O)CC)CC,1
1111,0.3842362047892824,0.041177704870047,0.712286280751587,0.8442425741833985,0.7179576072594213,CCCCCCCC/C=C\CCCCCCCC(O)=O,1
1122,0.0321655455352551,0.032272009259511,0.6857759541504093,0.0898073804846718,0.5183852403499001,CCCCCCCCCC,1
559,0.3832921892455823,0.0355567890714255,0.7508222412764074,0.8442386675932654,0.7208178128424712,CC(C)CC(=O)CC(C)C,1
2751,0.3872308296385909,0.0587963018258216,0.8745456238763893,0.8447361701930589,0.7777104040700376,O=c1oc(=O)c2cc3c(cc12)c(=O)oc3=O,1
2408,0.5316591723789763,0.0164915743008942,0.6189721174939861,0.5421726146570309,0.7170600778181059,NC(N)=N,0
491,0.0541714327164029,0.0543507330322951,0.8958224342614682,0.1225181286593934,0.9732239228693512,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
764,0.0469499771925159,0.0471053754406279,0.8658743975839517,0.2422685810160497,0.952084068698835,CC1(C)C2CC(CC2)C1=C,0
2404,0.5286342142425542,0.2006384565881049,0.7336251309521543,0.8442421701550993,0.73773781302796,NC(CS)C(O)=O,1
296,0.3848318648727531,0.0381155490735421,0.763249998951974,0.8444034726675551,0.7209180833460556,CC(=O)OC(C=C)OC(C)=O,1
210,0.051721576057274,0.0518927676699093,0.7840535964297177,0.2422995980093387,0.740838699690153,CC(=C)c1ccccc1,0
1975,0.56078367453037,0.2080932025362892,0.8588594312525958,0.8451394020456504,0.954475011474434,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CCC)CCC)c(c1)C#N,0
2694,0.3832867137280948,0.0934074193133376,0.7412843120626684,0.8443209938454319,0.9495170672233636,O=CC(Cl)(Cl)Cl,0
2788,0.3845808360361062,0.0333860176834263,0.714727437312051,0.8444081482275314,0.7183288873390069,OC(=O)CCCCCCCCCCCC(O)=O,1
2797,0.3842345027659735,0.0863635895478591,0.6603220506568478,0.8442420941719964,0.7179396955436564,OC(=O)CCl,1
2868,0.3811139725976926,0.0512977507148104,0.769883421482443,0.691980455486256,0.7218236128396927,OC/C=C/c1ccccc1,1
923,0.3832929085076224,0.0305817485417937,0.6603220506568478,0.8442386907094854,0.7179396955436558,CCC(C)=O,1
3163,0.553737770331284,0.0567378912351987,0.878558039091636,0.2630428379812046,0.7643182993128977,c1cc(ccc1-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1)-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1,0
229,0.384324076097196,0.0865416713439131,0.777383213021116,0.8444033607764949,0.7468225394707215,CC(=O)C(Cl)C(=O)OCC,1
1080,0.384255818538346,0.0344695976836134,0.7341756222091252,0.8442427372029384,0.7180078136374803,CCCCCCC(O)CCCCCCCCCCC(O)=O,1
3028,0.3811211154787455,0.0877252539950008,0.8025770095358823,0.6919972413316919,0.7510724973590696,Oc1ccc(Cl)cc1Cl,0
2040,0.5378161384855735,0.0509391782959803,0.8237376475388082,0.9946942183970005,0.7575466554354704,Cc1cc(c(O)cc1)[N+]([O-])=O,0
902,0.3832861844490773,0.0217463269626054,0.5053886176234343,0.844321132297321,0.4853637691151766,CC=O,1
1302,0.5290277661332721,0.0524397163103343,0.8373016959881362,0.165579451217031,0.7530234816484013,CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC,0
2472,0.5290937794588659,0.2249857181180731,0.8368643019344036,0.6919665408702373,0.7637548131524268,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0
1394,0.5483631063310956,0.0258552822913252,0.7336251309521544,0.844653202888523,0.7161276234807809,CCCN(CCC)N=O,0
97,0.3842350870194249,0.0519120840228586,0.8043809153280221,0.844242352959762,0.7491730755718542,C=C(C(O)=O)c1ccccc1,1
2336,0.5607859461520461,0.0520573031318901,0.8262688185629194,0.994695023303754,0.7415279480543111,N#CCCN(CCOC(=O)Nc1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
350,0.3843522325563779,0.0488994511688588,0.9500299251543932,0.8444043196511684,0.9529020901852852,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(C3C(O)C=C2C1)C1CC1C4=O,0
1090,0.3842541012970013,0.032901781046595,0.7342526567005245,0.8442392958919733,0.7188370169265078,CCCCCCCC(=O)OCCCCCCCC,1
1235,0.3811143051574812,0.0333072847422072,0.7009941500159824,0.6919805477220281,0.5209716512859377,CCCCCCCCCCCCCCO,1
2257,0.530253218004463,0.0870270549430261,0.7961350289230122,0.2432446975668921,0.7265115914343145,Clc1cc(CCCc2cccc[n]2)ccc1,0
2672,0.3834880752665195,0.0870357379802311,0.8961979226265192,0.844403199903162,0.7702255049534974,O=C1c2cc(Cl)ccc2C(=O)c2ccccc12,0
2459,0.5679955479851846,0.0148568936400693,0.7103878615003509,0.3895458600070651,0.7209332760645926,Nc1[nH][n][n][n]1,0
1745,0.3834963926393731,0.0078862100485367,0.7147274373120512,0.3166645916390157,0.7160665425375292,COC(OC)OC,1
1165,0.3842555763535045,0.034098416948628,0.7431658821906766,0.8442393913214974,0.7199425811700185,CCCCCCCCCCCCCCCC(=O)OC(C)C,1
695,0.2791019230569578,0.0934476521260315,0.7147274373120511,0.0885094769117249,0.9492832493463867,CC(Cl)(Cl)Cl,0
788,0.5295179883187671,0.0365457117473937,0.8857205127861011,0.6921328731469188,0.9534648988453144,CC1(C)CC(O)CC(C)(C)N1CCO,0
2,0.0931756433869965,0.2247642255488571,0.7679607448629481,0.1286139814405909,0.7218221504108788,Br/C=C\c1ccccc1,0
2250,0.2774603234186346,0.0907089257181641,0.845119086798481,0.1045276260729845,0.7739604517995624,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
1460,0.5611232876786478,0.0577600996132233,0.8658950298475004,0.2690255626761593,0.7715945196682695,CCNc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1339,0.5295236004093469,0.0300756460620469,0.7754777576678527,0.8442387332643229,0.7385563594867252,CCCCN1CCCC1=O,1
2518,0.5316369473778453,0.0514734897702679,0.827666381975847,0.8442406154163273,0.7555218665913158,Nc1cc2[nH]c(=O)[nH]c2cc1,0
1949,0.5290275078935411,0.0870567585392168,0.8448901333178057,0.8442425796876929,0.7636327961241535,Cc1c(Cl)cccc1Nc1ccccc1C(O)=O,0
2161,0.3811205796373889,0.0517679292180683,0.8090074830168518,0.6919971970291445,0.7630870132144988,Cc1cccc(C)c1O,0
1764,0.3817996161713446,0.0862617428537905,0.5782266431315041,0.3150043684670651,0.4990038092811717,COCCl,1
2938,0.3833848761642171,0.0427862859498539,0.7319513482760182,0.6919803308809357,0.7217676972966816,OCc1ccco1,1
556,0.5295171223225119,0.0310850273703882,0.802472479190379,0.6919804396054057,0.7455495290634435,CC(C)C1OCCN1CCO,1
1655,0.5292262213943437,0.0065751485049466,0.5053886176234343,0.1683645225790541,0.4783365852993791,CNC,1
77,0.0272124196449385,0.201668024181266,0.6464770402217779,0.0357981708315547,0.5204902199462285,C1CCCS1,0
2566,0.5307113503906051,0.0444473922639166,0.7508222412764073,0.3895433611241512,0.7209092310151618,Nc1cccc[n]1,0
293,0.5607851587091561,0.0527183992391368,0.8634309883015442,0.994695394618172,0.7555507362029739,CC(=O)OC(C)N(C(C)OC(C)=O)c1cc(NC(=O)c2ccccc2)c(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
83,0.529232617180309,0.021221765493339,0.7147274373120511,0.1651279226018488,0.5207265915265855,C1CNCCN1,0
2002,0.2765391706684408,0.0870481198887138,0.8025770095358823,0.1186773419240302,0.7510724973590708,Cc1cc(Cl)c(C)cc1,0
181,0.9966939367177384,0.0426781604409429,0.9371929763187896,0.9969032055969044,0.990811930381104,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
155,0.3855056373466139,0.2079038693891404,0.8288613704622384,0.8451420770485951,0.955616675654198,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
2549,0.5287618380342987,0.2080462270966905,0.826037796866572,0.8451380979186998,0.9556164404839568,Nc1ccc(cc1)S(N)(=O)=O,0
1761,0.3822250759197434,0.019881806402043,0.6903736904571112,0.6919804957555588,0.5190842506542316,COCCOCCOCCO,1
2109,0.3811203842270645,0.0505949210495433,0.7755101766658687,0.6919972730008804,0.7226892769871818,Cc1ccc(O)cc1,1
657,0.5607779839754321,0.0388726885958781,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
1110,0.3846259463261505,0.043075597741175,0.7452954130184741,0.8444054287571354,0.7192691459086152,CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC,1
2280,0.5340506147456177,0.7337070835692387,0.8898584862029171,0.2470902727827036,0.7899049898036883,Clc1cccc2c1c1:[n]:c3:[n]:c(:[n]:c4c5ccccc5c5:[n]:c6:[n]:c(:[n]:c2[n]1[Cu][n]54)-c1ccccc1-6)-c1ccccc1-3,0
160,0.2765391682158515,0.0870457593158332,0.7939132672310636,0.2437885354318295,0.7509889746098786,C=Cc1ccccc1Cl,0
2449,0.528632997828705,0.0501667985347787,0.7632499989519741,0.3894782209873684,0.7217441517833104,NCc1ccccc1,1
5,0.3819080457169885,0.2263041624774343,0.8264671716892164,0.3148218396243841,0.7569500542325657,BrC(Br)c1ccccc1OCC1CO1,0
384,0.3811188146840387,0.0319510595936752,0.7147274373120511,0.6919597337237873,0.9492832493463867,CC(C)(C)O,0
1625,0.9960603500773556,0.2078604767728607,0.9299669420908442,0.9963078619631404,0.9896407191373452,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1636,0.5329882063598852,0.0438496033222328,0.8738543785691496,0.8444057278703754,0.7842800339678712,CN1C(=O)c2[nH]c[n]c2N(C)C1=O,1
193,0.3846676100867823,0.0432339075433167,0.7528664876490262,0.8444037370481425,0.740126160106181,CC(=C)C(=O)OCCOCCOC(=O)C(C)=C,1
1505,0.3817286057131603,0.0256559000649231,0.6903736904571111,0.6919662011765949,0.714292585949547,CCOCC(C)O,1
1662,0.9953158438377838,0.0870661525403401,0.8538663954985556,0.9956030013426388,0.9507449766347048,CNC(=O)c1cc(cc[n]1)Oc1cc(F)c(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
2309,0.9952317840205672,0.0870180334535453,0.8282572998970177,0.995518510449753,0.9507073899850108,FC(F)(F)c1cccc(Cl)c1,0
904,0.025171851747713,0.0252551672655735,0.5053886176234343,0.092785953716182,0.4783365852993791,CCC,1
2462,0.5534616404964043,0.2006631919654992,0.7345469045525291,0.3895454887249592,0.7265345998285999,Nc1[nH]c(S)[n][n]1,0
522,0.3811136168376174,0.0433764860356021,0.6797461866305621,0.6919802787923739,0.7210111360866265,CC(C)=CCO,1
454,0.3976001528259472,0.0370614597971075,0.8204541710391926,0.8444044907560475,0.9501282324486304,CC(C)(CCC(C)(C)OOC(=O)C(CCCC)CC)OOC(=O)C(CCCC)CC,0
908,0.5290344030510208,0.0884994678400243,0.815964383101085,0.8442389203494152,0.7511089291923394,CCC(=O)Nc1cc(Cl)c(Cl)cc1,0
2670,0.5297500864438276,0.226407142906114,0.8976697323233763,0.8447336849582379,0.7879732139636301,O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1CCN1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O,0
1893,0.0491466294488069,0.2019616771866048,0.7632499989519741,0.1280355337702878,0.7217441517833104,CSc1ccccc1,0
2789,0.3845811554973748,0.0336056822239657,0.7147274373120511,0.8444082108536288,0.7183297885609488,OC(=O)CCCCCCCCCCCCC(O)=O,1
520,0.3811186813008116,0.0442549457984535,0.7773832130211161,0.6919598467173814,0.9497453036690996,CC(C)=CCCC(C)(O)C=C,1
450,0.3813013761934938,0.0530389399668913,0.8800759090207272,0.6921578627592148,0.951337035951686,CC(C)(CC)c1cc(O)c(cc1O)C(C)(C)CC,0
184,0.3842553646737237,0.0427629315120504,0.7481605577870986,0.8442395313581905,0.7394873422531701,CC(=C)C(=O)OCCCCCCCCCCCCCCCCCC,1
2405,0.5288089396816931,0.2164767528766287,0.7593245680455123,0.8444080345755272,0.7383667753157334,NC(CSSCC(N)C(O)=O)C(O)=O,1
806,0.3831068801421917,0.0873816542456511,0.9067718865829988,0.6921427574039793,0.9522883533585615,CC1(OC(OC2COC(OC12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(O)CO,0
2505,0.528810232843953,0.0498684815191241,0.7773832130211159,0.3897104153803095,0.7259847540257781,Nc1cc(N)ccc1,0
1300,0.5290277336797766,0.0523390737724108,0.8199974186808019,0.1656832603497191,0.7257014904530126,CCCCCCCCc1ccc(cc1)Nc1ccc(CCCCCCCC)cc1,0
798,0.381661704801687,0.038644319764545,0.8924129812289366,0.3143960644843679,0.9519819132100404,CC1(C)OC2(C)CCC1CC2,1
2033,0.5286363223018924,0.2079041295833883,0.846087904896851,0.8451420968560155,0.9556463098701906,Cc1cc(c(N)cc1)S(O)(=O)=O,0
2527,0.5288103933820123,0.0873881067325259,0.8321462412399655,0.3897074263355914,0.7519297621658997,Nc1ccc(Cc2cc(Cl)c(N)cc2)cc1Cl,0
373,0.3833110464821194,0.3220002417131637,0.8229284651304063,0.8439888285334882,0.9523216882377946,CC(C)(C)CC(C)CP(O)(=O)CC(C)CC(C)(C)C,0
237,0.3836034043341678,0.0294389676477009,0.6603220506568478,0.8444728308644613,0.7179770665414216,CC(=O)C=O,1
3027,0.3813017376083674,0.0873705878791943,0.8396258114394419,0.6921577613068693,0.7531915794448137,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0
2348,0.5327340385726225,0.2006998920251155,0.5053886176234343,0.6957016723871731,0.4960375935906971,N#CS,1
3093,0.0567936161437185,0.2006829685275493,0.8338166908639875,0.1269394482457181,0.7542747028493066,Sc1cc2ccccc2cc1,0
1336,0.5607837771120763,0.2247744303731285,0.8556906695841721,0.9946949529423724,0.764475026843592,CCCCN(CCOC(C)=O)c1cc(C)c(cc1)/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O,0
206,0.3822170480163507,0.6260935727789247,0.8342349459491164,0.3156902131778306,0.9502129219606544,CC(=C)O[Si](C=C)(OC(C)=C)OC(C)=C,1
60,0.0471424616584952,0.0472984970048687,0.8419330314462867,0.1186902162519242,0.751198702577447,C1C=CC2C3CC(C=C3)C21,0
2823,0.3851911650730275,0.0526253785162987,0.8538532007883312,0.8445701483654746,0.7625753817164288,OC(=O)c1cc2c(cc1)C(=O)OC2=O,1
599,0.3816578900143397,0.0349529202095833,0.6903736904571112,0.3148650975560894,0.7142926738906777,CC(C)COC=C,0
1738,0.3842822332357216,0.0326901128141652,0.7773832130211161,0.8442392836400852,0.9497382159280964,COC(C)(C)CCOC(C)=O,1
981,0.5288250341835314,0.0356786964047656,0.8090074830168521,0.8444045201860828,0.9499670111319518,CCCC(C)(COC(N)=O)COC(N)=O,0
2870,0.3871294711136004,0.0380271354272506,0.8951172254077263,0.6947139719691254,0.7605762601157418,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
2619,0.5297377608301432,0.0530186455563487,0.8523145928879153,0.8447333507316475,0.7559524782156288,O=C1C=CC(=O)N1c1ccc(Cc2ccc(cc2)N2C(=O)C=CC2=O)cc1,0
937,0.5381006142902716,0.0515734643217703,0.8636193813395445,0.9948530835002652,0.7688633944829968,CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
1023,0.3842534593172977,0.0335985965991398,0.7571141922497943,0.844239174050099,0.7189610947962035,CCCCC(COC(=O)CCC)CC,1
342,0.5607774524434301,0.0371841758866452,0.8029889869287162,0.6958804520541026,0.950207831728835,CC(C)(C#N)/N=N/C(C)(C)C#N,0
2681,0.3834874246920128,0.0549786055119774,0.8930139718165905,0.8444031438233486,0.7700956098316591,O=C1c2ccccc2C(=O)c2ccccc12,0
266,0.5297478375201914,0.0270074079583543,0.8062803587696256,0.8447319392703325,0.7479202224529422,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,1
1184,0.5327354770898949,0.0352201539385986,0.7067445223630443,0.6957019998073765,0.5229827457665644,CCCCCCCCCCCCCCCCCCC#N,1
738,0.3842766739027685,0.0888797489192841,0.8372519250278603,0.844242429612301,0.7557749676905519,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,0
803,0.3817132115244677,0.0863730403516943,0.7683496833734405,0.3145369284835797,0.950075510894081,CC1(CCl)CO1,0
1378,0.3845010699560918,0.9996646060023876,0.8466214432010715,0.8444051470821488,0.9505530789933384,CCCC[Sn](CCCC)(CCCC)OC(=O)CC(CCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
426,0.3848102945876106,0.0584818109382255,0.897582060298511,0.8444074993409671,0.953531084241685,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
1594,0.5298080691037885,0.0255778146922161,0.7059279565365547,0.3894781995539843,0.714294311308621,CN(C)CCCNCCCN,1
439,0.381908071288128,0.051256598840193,0.8324193120508102,0.3148233478624233,0.9507080205861416,CC(C)(C)c1ccc(cc1)OCC1CO1,0
2450,0.5463655836779844,0.0311362973169096,0.7314184218492356,0.8444030307458545,0.7192206663385722,NNC(=O)CCCCC(=O)NN,0
2599,0.3847220508589344,0.0514999891399451,0.8284773421150425,0.8444039238364802,0.7426084499855261,O=C(OCC1CO1)c1ccc(cc1)C(=O)OCC1CO1,1
362,0.5295211569496874,0.0575273696639981,0.892251689922603,0.1291594571105838,0.951854372644182,CC(C)(C)CC(C)(C)N(c1cccc2ccccc21)c1ccccc1,0
397,0.3977683660258604,0.0342823103369487,0.845119086798481,0.3294991401142962,0.9505865839247306,CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C,0
2886,0.3844080565036036,0.0329148795004755,0.823673143698024,0.8442432534143738,0.7542431067341137,OCC(O)C(O)C(O)C(O)C(O)C(O)=O,1
1585,0.5297186667755764,0.2164818056636725,0.7637909887240835,0.1105546198307189,0.7363411103529441,CN(C)C1CSSC1,0
679,0.3811139868034092,0.0439339545623849,0.731813109192967,0.6919804160945291,0.721043893449409,CC(CCO)CCC=C(C)C,1
892,0.3833622513227102,0.0220961273491627,0.799089567606983,0.3161570344487299,0.7201920762008726,CC1OC(C)OC(C)O1,0
1788,0.5328088426434658,0.0635693476956442,0.916861687143406,0.3153568277142965,0.7862741492316534,COc1[n]c([n]c([n]1)OC)-c1ccc2ccc3cccc4ccc1c2c34,0
2544,0.5290962414774567,0.0509562902341051,0.8073597440807183,0.3895388765499598,0.724890811886747,Nc1ccc(cc1)Nc1ccccc1,0
1429,0.5607825764301015,0.2249885259434851,0.8484235089569611,0.994694637522768,0.7641827001598622,CCN(CCC#N)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
3059,0.3835171274399931,0.055115309792104,0.8999661188666285,0.8444034808019854,0.7745844094636185,Oc1cccc2c1C(=O)c1ccccc1C2=O,0
2615,0.5305307139413951,0.2251804744479949,0.874056006702784,0.8444036074953443,0.7712054279749128,O=C1C(Nc2c1cc(Br)cc2Br)C1=Nc2c(Cl)cc(Br)cc2C1=O,0
3185,0.5290267694932571,0.0507253152498383,0.7990895676069831,0.1656858603317339,0.7242615754505202,c1ccccc1Nc1ccccc1,0
2269,0.2767165698691007,0.0871631780018605,0.7840535964297174,0.1214651948278927,0.7231588383561472,Clc1ccc(CCl)cc1,0
443,0.3811206914668168,0.0513061685661723,0.8368910089651846,0.6919973335158239,0.9507378398978245,CC(C)(C)c1ccccc1O,0
727,0.5348326402220973,0.2088259270230836,0.8720510723101522,0.846140024249644,0.9568680390179054,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
2767,0.3849855173887953,0.0346855961461449,0.8315304356468202,0.8445741003571752,0.951153142642062,OC(=O)C(O)(CC(O)=O)CC(O)=O,1
656,0.5607779839754321,0.0388726885958781,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
2994,0.3813004519653233,0.0525467486085529,0.821683470775684,0.692157667491139,0.7511135993179076,Oc1cc(Cc2ccccc2O)ccc1,0
2311,0.9952317841862132,0.0870398167770806,0.8368910089651846,0.9955185102279008,0.9507378398978245,FC(F)(F)c1ccccc1Cl,0
2014,0.5286356805403174,0.0517908240316585,0.799089567606983,0.3895383068247159,0.7306881852934718,Cc1cc(N)cc(C)c1,0
1309,0.3846177157072974,0.0325999184681403,0.7447586028099558,0.8444038978349078,0.7192444888400579,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,1
1019,0.3846192070733116,0.0410089501516828,0.7706526019413884,0.8444041644615219,0.7200296754982045,CCCCC(COC(=O)/C=C/C(=O)OCC(CCCC)CC)CC,1
395,0.3974485954492439,0.0521046148727825,0.8607792567182962,0.3291884970147219,0.9516009305906244,CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C,0
1927,0.5308426721646011,0.0424919414667836,0.7103878615003509,0.1330430897079759,0.7209332760645926,C[n]1cccc1,1
1388,0.385507104860225,0.2079057214500667,0.8627428889600463,0.8451424441851578,0.9556192578248652,CCCCc1cc2cc(ccc2cc1)S(O)(=O)=O,0
1742,0.3842819148943031,0.0282249439224804,0.7259637078370496,0.8442392499122868,0.7180062451196344,COC(C)CCOC(C)=O,1
175,0.3842527978807211,0.0425552906858568,0.7412843120626682,0.8442390347548252,0.739475837399788,CC(=C)C(=O)OCC,1
1732,0.3843600596722769,0.0533807318218524,0.8518092266203509,0.8444035284429929,0.7633371045518497,COC(=O)c1ccccc1C(=O)c1ccccc1,0
2533,0.5286358431089049,0.0877279519370936,0.8025770095358823,0.3895376147633888,0.7510724973590696,Nc1ccc(Cl)cc1Cl,0
1605,0.9942770447110156,0.2076520247616617,0.8660966037828055,0.9946737882501367,0.9569491702372378,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,0
2353,0.9944443872253386,0.0512916002459701,0.8177359608420409,0.9948486780122304,0.7634437551945222,N#Cc1c(F)cccc1F,0
948,0.381294206182682,0.0337752956348612,0.7679607448629477,0.6921327168118165,0.7367217771327529,CCC(CO)C(O)CCC,1
152,0.2765227153722849,0.0864037980165712,0.7913175377868521,0.2437890707582436,0.7235537151583595,C=Cc1ccc(CCl)cc1,0
425,0.3811210292050906,0.0528026064808627,0.8636087641865756,0.6919974916632625,0.9511036237269216,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
1664,0.995234150707113,0.0870656199721583,0.8527334276574593,0.9955211248841482,0.9507445195857512,CNC(=O)c1cc(cc[n]1)Oc1ccc(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
2031,0.3822445759623076,0.0510759428586672,0.8427688819076388,0.3155674084219092,0.7642224861426353,Cc1cc(OC)c(OC)c(c1)OC,1
585,0.3811135664145135,0.0318667163635726,0.6797461866305621,0.691980217451004,0.7142917987575843,CC(C)CCO,1
1574,0.5301426735718904,0.0870251733247879,0.8208899257802681,0.8442392559510261,0.7381245443706637,CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(Cl)cc1,0
2571,0.5288356940895533,0.0498865365109021,0.7838869961866185,0.3897552988389831,0.7506133532833198,Nc1ccccc1N,0
124,0.3811136536296318,0.0388756123645173,0.6603220506568479,0.6919802729682804,0.5153817675326973,C=CCCCCO,1
2949,0.997344204523576,0.2078858270523498,0.954195162520928,0.997516528086278,0.99391816047401,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
448,0.3843246634007409,0.0504624813845677,0.8301678230105198,0.8444034604071393,0.9497507595591026,CC(C)(CC(=O)C1CC1)OC(=O)Cc1ccccc1,0
337,0.381659840879911,0.2256026301922469,0.8396545029317034,0.3146306934950406,0.94974008860289,CC(Br)(COc1c(Br)cc(Br)cc1Br)CBr,0
1543,0.5321211810810231,0.0324193496805125,0.7495007734254202,0.127688160039915,0.7269557883533836,CC[n]1c[n+](C)cc1,0
2526,0.528809951309714,0.0521215785087139,0.8045037118392295,0.3897081672757136,0.7241674786567605,Nc1ccc(CCc2ccc(N)cc2)cc1,0
2669,0.3834904645334784,0.2021989850097678,0.8791396621610292,0.8444035975597808,0.7792035161227515,O=C1c2c(S/C/1=C1\Sc3c(c(Cl)ccc3Cl)C\1=O)c(Cl)ccc2Cl,0
1149,0.3842352388610486,0.0330076582179875,0.7095162695810338,0.8442423785760724,0.717954766202721,CCCCCCCCCCCC(O)=O,1
2750,0.5302828301014966,0.0533021200051063,0.8504827404970791,0.8444069607411335,0.7667615718600019,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
2752,0.5304641941370001,0.0557682515203281,0.8747513964344813,0.8444065122120046,0.7682090400457458,O=c1oc([n]c2ccccc12)-c1ccc(cc1)-c1[n]c2ccccc2c(=O)o1,0
1898,0.5303108492446453,0.0262622937127974,0.7893598443831064,0.3145619053795819,0.9495159631441404,C[N+](C)(C)CC1CO1,1
976,0.3832851169781439,0.0260940640831578,0.5782266431315041,0.8443209611859914,0.5025861449550919,CCC=O,1
936,0.5631412651378258,0.2079070856586021,0.883088597925224,0.8451431630331419,0.9556223823298547,CCC(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)S(O)(=O)=O,0
1600,0.5301082899390259,0.0524099838019541,0.8511299103977037,0.6919975989895646,0.7640222728406139,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0
1116,0.532734852597442,0.0338931470020408,0.6857759541504093,0.6957015851225462,0.5196025679431817,CCCCCCCCC#N,1
2737,0.5316139838026226,0.0511345390339499,0.8142774841480539,0.8442405605321288,0.755142202292538,O=c1[nH]c2ccccc2[nH]1,0
24,0.093609120434863,0.2249679318903892,0.827749237403418,0.1232702768761707,0.7426186356494728,Brc1ccc(cc1)-c1ccc(Br)cc1,0
668,0.3832856462175646,0.0376929414856236,0.7773832130211163,0.8443211535038908,0.9495161363773594,CC(CC=O)CC(C)(C)C,0
2177,0.0516651686083151,0.0518361735197179,0.8102092561173379,0.125630755543126,0.7566748957871596,Cc1ccccc1C(C)C,0
1414,0.5295158599606244,0.0286004201212367,0.7773832130211161,0.0977266158535299,0.7451197899999267,CCN(C(C)C)C(C)C,0
447,0.0530460147091922,0.0532215900395331,0.8454967607401268,0.2422816166926129,0.9509379973242056,CC(C)(CC(=C)c1ccccc1)c1ccccc1,0
1590,0.5298362241022265,0.0277046097291697,0.7726936530580106,0.6921257945891881,0.7190621216405245,CN(C)CCCN(CC(C)O)CC(C)O,0
3126,0.53783320508516,0.0513635165236203,0.8340546247568094,0.9946942020707812,0.7546982619565413,[O-][N+](=O)c1cc2[nH]c[n]c2cc1,0
1754,0.3842751549617973,0.0221086395915881,0.6797461866305622,0.8442421500565707,0.7179508187642851,COCC(O)=O,1
886,0.5309238022275862,0.0870274203496997,0.8356925936106363,0.3168114485472312,0.7560964245083419,CC1CCN(CCN1)c1[n]c2cc(Cl)ccc2o1,0
2064,0.3816649658529103,0.0513501574585566,0.809155196799835,0.3147166996120265,0.727240403020927,Cc1cc(ccc1)Oc1ccccc1,0
166,0.994445498024242,0.0503916690287519,0.8373982279746257,0.9948500500198358,0.7613744715134951,CC(/N=N/C(=O)Nc1cc(F)cc(F)c1)c1[n]cccc1C(O)=O,0
1027,0.3846204669095479,0.0359269721745264,0.7607257280780709,0.8444044051034729,0.7195805289798287,CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC,1
3114,0.5383844968196656,0.0504651097003076,0.8616547275365217,0.9950119460124812,0.768998087687544,[O-][N+](=O)c1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O,0
1022,0.5327354553180452,0.0340644630350417,0.7571141922497943,0.8442393400979704,0.7189630095770216,CCCCC(COC(=O)CC#N)CC,1
2007,0.5286357602229614,0.087019119231108,0.8025770095358827,0.3895376535298136,0.7510724973590714,Cc1cc(Cl)ccc1N,0
474,0.3833018542838839,0.0447715615032255,0.7990895676069834,0.8443214322458752,0.9495130523627778,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
1518,0.5302615639504618,0.3278398102754299,0.8496181980578459,0.3156027010626163,0.952450693414796,CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC,0
2071,0.5334111071105214,0.0555837968494552,0.8389781058183582,0.8444068741232809,0.7535224734765111,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
2428,0.5288060364406753,0.0321786676727969,0.6939587569480274,0.3896439341259057,0.5196594845492032,NCCCCCCCCCCN,1
358,0.3811161303204184,0.0392421502129438,0.826037796866572,0.691966217359951,0.9506749447824616,CC(C)(C)C1CCC(O)CC1,1
2059,0.5309895135121465,0.0595961781569501,0.9198696757972836,0.6921420688159551,0.7839918710259696,Cc1cc(ccc1)Nc1cc2c([n]c3ccc(cc3[n+]2-c2ccccc2)N(CCO)CCO)c2ccccc21,0
554,0.5297243643594594,0.0333398597179063,0.7995816323644355,0.8444034045901054,0.7466110755073943,CC(C)C1NC(=O)NC1=O,0
3138,0.5378167077311375,0.2079037855943997,0.8342349459491164,0.9946945532424608,0.95561710644592,[O-][N+](=O)c1ccc(cc1)S(O)(=O)=O,0
1082,0.3842540165453982,0.0329760200074616,0.7623691418243506,0.8442391066505948,0.7205054090465852,CCCCCCC1CCC(=O)O1,1
620,0.384279650409745,0.0865003182289732,0.7147274373120511,0.8442390394113259,0.7192147827242841,CC(C)OC(=O)Cl,0
737,0.3811164043072002,0.0503828134015695,0.7840535964297177,0.6919662938685007,0.7392793567882662,CC(O)c1ccccc1,1
2705,0.9947551601551674,0.050833918061766,0.8487007407615955,0.9950968556423004,0.9497524161149116,O=Cc1cccc2OC(F)(F)Oc21,0
2159,0.5286357167692728,0.0518767033289762,0.8090074830168518,0.3895370249431324,0.7630870132144988,Cc1cccc(C)c1N,0
215,0.5611367083635423,0.0882179862543853,0.8574007463554333,0.8447372784444065,0.7594339836093579,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
853,0.384253828424081,0.0503556994962608,0.865160915589803,0.8442392191697765,0.9510065009972004,CC1C=CCC(C)(C)C=1C(=O)OCC,0
2203,0.279830866527504,0.0955379529938444,0.8229284651304061,0.0166585268936326,0.97193561082925,ClC(Cl)(Cl)C(Cl)(Cl)Cl,0
1879,0.3861018613723987,0.2082487118347611,0.7942887324261158,0.845462186040022,0.9548174132132422,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0
2841,0.3845818378866457,0.0550501033438051,0.8633478101347586,0.8444083410238721,0.7676368725555353,OC(=O)c1ccccc1-c1ccccc1C(O)=O,1
1355,0.3846179857721221,0.0516840067191693,0.8401879456768225,0.8444038737634916,0.7617505204052298,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1
345,0.3842538175351788,0.0510457558902586,0.8483777624578556,0.8442391783284346,0.952099292330524,CC(C)(C(=O)OCC)c1ccccc1,0
191,0.5290244829337789,0.0426017929708038,0.7662590499286326,0.8442392017437341,0.9495125677816034,CC(=C)C(=O)OCCNC(C)(C)C,1
1208,0.0385700359066027,0.0386976976514554,0.7129863971968343,0.0898632472958677,0.528775221743029,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
14,0.0979930138189137,0.2268100143271639,0.9049509015820908,0.0873716173471723,0.7885825939652483,Brc1c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
341,0.3832956585734952,0.2250561479027724,0.7773832130211163,0.8442385982167289,0.9506939744230104,CC(C)(Br)C(=O)Br,1
2265,0.5295979700514479,0.0870180528038236,0.8237713114370601,0.1646398014410063,0.7406876072371708,Clc1cc(ccc1)N1CCNCC1,0
140,0.2765362040929631,0.0868687216030635,0.5053886176234343,0.2437826574287893,0.4853637691151768,C=CCl,0
2272,0.2765395530538916,0.0870243714806355,0.8218002470675331,0.1284195171143306,0.7425331526653628,Clc1ccc(cc1)-c1ccccc1,1
1255,0.3853886949985408,0.2023870426884756,0.8354649558652268,0.8447396214861675,0.95020623270497,CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC,0
348,0.5290360937549772,0.0877678008749546,0.8537502988059518,0.8445709887633979,0.9507182090793136,CC(C)(C)C(=O)C(Oc1ccc(cc1)C(O)=O)C(=O)Nc1ccc(Cl)cc1Cl,0
632,0.0580179415965915,0.0582099733508575,0.8749064396114568,0.1264787583103448,0.775305378900168,CC(C)c1c2ccccc2ccc1C(C)C,0
2061,0.530611121956718,0.0506002743832849,0.798120891971273,0.691998318371192,0.7272237676047074,Cc1cc(ccc1)O/C(/O)=N/C,0
444,0.3812953346502863,0.0411749950766784,0.8647738666333158,0.6921257621557031,0.9520462727235958,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,1
818,0.3844300263424918,0.0872414538983709,0.9486877438156208,0.844568825021019,0.973548910799666,CC12CCC3C(C=C(Cl)C4=CC(=O)CC(CCl)C43C)C1CCC2(OC(C)=O)C(C)=O,0
1665,0.5460441668675453,0.2047420521734859,0.6903736904571112,0.389964141798493,0.7188092920536299,CNC(=S)NN,0
1423,0.5297138250493885,0.0558873888831589,0.9393019502110702,0.8442398832783844,0.9538146777614204,CCN(CC)c1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1)N(CC)CC,0
1938,0.5607854798706917,0.0870468565423579,0.8807325081082794,0.994695231157082,0.7831864684188691,Cc1c(C#N)c(=O)[n](CCCC)c(O)c1/N=N/c1ccc(cc1[N+]([O-])=O)C(=O)c1ccc(Cl)cc1,0
1086,0.529524342976794,0.0319972847353689,0.7798813458326883,0.844239196739212,0.7385436882083861,CCCCCCCC(=O)N(CCO)CCO,1
3008,0.3842769023281249,0.05120763519506,0.816934707475232,0.8442394416603249,0.7414301049505245,Oc1cc(ccc1)OC(=O)c1ccccc1,1
1723,0.9952321154626472,0.0513870449669427,0.8399056611119701,0.9955192069235416,0.9507082600307576,COC(=O)c1cc(ccc1)C(F)(F)F,0
2378,0.5316815877942478,0.0305396527897494,0.7496570458999753,0.8442424205177594,0.737756513339724,NC(=N)NCCCC(N)C(O)=O,1
1361,0.3819650190643178,0.0274920216218288,0.6903736904571112,0.6919804644200818,0.5190842506542316,CCCCOCCOCCO,1
1711,0.3842920934005889,0.0863638508292292,0.6903736904571112,0.8442389218985231,0.7188092920536299,COC(=O)CCl,1
2792,0.3845824363087984,0.0344073634178715,0.714727437312051,0.8444084615949794,0.7183334152038214,OC(=O)CCCCCCCCCCCCCCCCC(O)=O,1
2206,0.2803529831933691,0.0961928115440384,0.7147274373120511,0.0139643956275086,0.9492832493463867,ClC(Cl)(Cl)Cl,0
1212,0.3811148027697193,0.0345361862631041,0.7074525425520781,0.6919807709309325,0.5228720944780222,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
331,0.3833092442148333,0.0508193079757801,0.7990895676069827,0.8442390317738722,0.7409308013048537,CC(=O)c1ccc(O)cc1,1
1345,0.3811134820138351,0.0274116840285007,0.6189721174939864,0.6919801771084639,0.5076207192431794,CCCCO,1
2044,0.5607835671727028,0.2079064478267517,0.8587470286555134,0.8451431591538316,0.9556498984181704,Cc1cc(c(cc1)/N=N/c1c(O)[n]c(N)[n]c1N)S(O)(=O)=O,0
665,0.529208018386468,0.0383079383880448,0.823198485633248,0.1644910842669009,0.7202114534489553,CC(CC)NC1CCC(CC2CCC(CC2)NC(C)CC)CC1,0
308,0.3845025226775527,0.0484512067623003,0.9439998044447192,0.8445694773983787,0.973443489781474,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C,1
1047,0.5327852252957435,0.0552206907787738,0.877382730920927,0.8442395287690441,0.9514211488576724,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1C#N,0
112,0.3843126530677097,0.03874889859555,0.7202008440391835,0.8442392785285475,0.7188606319222485,C=CC(=O)OCCOCCOC=C,1
1052,0.0927929478135316,0.2247389990408712,0.6439471700538358,0.0895678631958527,0.5120321964178712,CCCCCBr,0
2189,0.3819075789325512,0.0506416305618523,0.8093472588187268,0.3148216342314119,0.7509908620191015,Cc1ccccc1OCC1CO1,0
1061,0.3811162892746709,0.0441065734497875,0.763249998951974,0.6919662883512921,0.7396954139080734,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
2959,0.5348132370555261,0.2082183040226289,0.8714775625193307,0.8454765925786292,0.9560683106561634,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
2116,0.0545186473814329,0.0546990969321861,0.8309267599876449,0.1239290834884397,0.74262865743774,Cc1ccc(cc1)-c1ccc(CC/C=C/C)cc1,0
775,0.5306867659663221,0.0408302663747748,0.8688702459066768,0.2443549008103517,0.9513302140181928,CC1(C)CC(C)(C/N=C/C(C)C)CC(C1)/N=C/C(C)C,0
1565,0.5298197405888159,0.0096530447188991,0.6189721174939861,0.1149158939892508,0.7133708240361367,CN(C)C,1
288,0.5290349309169784,0.2079041756126431,0.8315304356468198,0.8451978075911197,0.9556172823257728,CC(=O)Nc1ccc(cc1)S(O)(=O)=O,0
1985,0.5286357739732339,0.0528277066327149,0.824527572575494,0.3895371012038596,0.7635484990364546,Cc1cc(C)c(N)c(C)c1,0
207,0.0535657612917452,0.0537430569148992,0.8177359608420413,0.2425107652589264,0.743993899632863,CC(=C)c1cc(ccc1)C(C)=C,0
1286,0.3811138103108105,0.0313833872297398,0.6797461866305619,0.6919803251362187,0.5174982171112961,CCCCCCCCO,1
897,0.3827131589947088,0.0324817894609201,0.8515098769413899,0.6922960808065072,0.7527822502433624,CC1OC(OCCCCC)C(O)C(O)C1O,1
1904,0.9957727216357424,0.028403022704015,0.8242943309018883,0.9960510867820064,0.9515783168486251,C[N+](C)(CC(O)COCC(F)(F)C(F)F)CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F,0
1018,0.3811141735578811,0.0343543999282475,0.743986335661048,0.691980467558956,0.7160923110683963,CCCCC(CO)CCCCCC,1
365,0.5636606386767227,0.0568164383483338,0.8956290141347614,0.6921605062939271,0.9525381257562168,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
2397,0.5286344941319792,0.0504268162788348,0.8043809153280221,0.8442423192275339,0.747569180907838,NC(C(O)=O)c1ccccc1,1
1848,0.3819929128375152,0.0495933118874836,0.7913175377868524,0.3152840963410194,0.7235343906307544,COc1ccc(cc1)OC,1
848,0.5315264636895609,0.0471746085730764,0.9085708152489864,0.2468884276241223,0.9548368147224706,CC1C(C)(C)C2C(CCc3c[n]c[n]c32)C1(C)C,0
1454,0.52902209971746,0.0203453867676348,0.6439471700538358,0.6919802262394332,0.5120321964178712,CCNCCO,1
1953,0.5307816903697091,0.0579938559792073,0.9329982477823028,0.8444053346050255,0.9538527426617952,Cc1c(c2ccccc2[n]1CC)C1(OC(=O)c2cc(ccc12)C(=O)OCC)c1ccc(cc1OCC)N(CC)CC,0
249,0.3843598967750523,0.0310977302940934,0.7297649316130724,0.844403270999577,0.7209196796115437,CC(=O)CC(=O)OC,1
1177,0.5290350886026425,0.0343494050159621,0.7277868373242891,0.8442393217723283,0.7188385817468226,CCCCCCCCCCCCCCCCCC(=O)NCO,1
197,0.5303124836922968,0.3215062231124319,0.7949223936763551,0.844320620034146,0.9522620531072096,CC(=C)C(=O)OCCOP(O)(=O)OCC[N+](C)(C)C,1
960,0.9966912664358474,0.0342664885307933,0.9367339482923482,0.9968991650268856,0.9908057707686664,CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
134,0.3855530054190668,0.2078702796150844,0.7789217875809052,0.8451423004014718,0.9544685502985424,C=CCOCC(O)CS(O)(=O)=O,0
2689,0.5307248570719967,0.052694079068906,0.8192404277822304,0.844639061406615,0.7257117695669325,O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1,0
642,0.3848608562374758,0.3213919812422204,0.8555895553936459,0.8439875863823199,0.9524636917765524,CC(C)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)C)Oc1ccc(cc1)C(C)C,0
509,0.0476319780495417,0.0477896336307694,0.714727437312051,0.1163571943345829,0.7222062784091617,CC(C)=CC=C(C)C,0
1139,0.3842549088494857,0.0331918302164402,0.7431134304294746,0.8442392670581385,0.7199394341761483,CCCCCCCCCCCC(=O)OC(C)C,1
1912,0.3816272833501695,0.6273232997952198,0.8315304356468198,0.3149907889216837,0.9512011059352474,C[Si](C)(O[Si](C)(C)O[SiH](C)C)O[SiH](C)C,0
1204,0.0372308127710085,0.0373540418634684,0.7121526235301634,0.0898489542940823,0.526791430561366,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1878,0.3848151943856122,0.2096667396115972,0.7147274373120511,0.8451369148829451,0.9542419859520612,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
119,0.3813281884985695,0.0407869746961624,0.8086157884409674,0.6921334306846003,0.736519608067898,C=CC1CC(O)C(O)CC1,0
1290,0.3828002412686944,0.0329515919078957,0.8556483015522145,0.6924568039876492,0.7528688779325452,CCCCCCCCOC1OC(CO)C(O)C(O)C1O,1
1304,0.3846200078155841,0.0517576916808906,0.8402716833899471,0.8444042470958293,0.7617573689107864,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,0
2853,0.529823200380295,0.0524802278265356,0.864773430458237,0.8445693076475751,0.767050854527472,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
2625,0.3849815787945871,0.0298612405039119,0.734546904552529,0.8444035753101005,0.721532682058778,O=C1CCC(=O)O1,1
2477,0.5381110296278404,0.0870328558019269,0.8506694597302108,0.9948528411386282,0.7667193049410935,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
238,0.5291341707329162,0.031225137339662,0.7297649316130724,0.8444030962331639,0.7209196796115437,CC(=O)CC(=O)NC,1
117,0.528644294583644,0.0387892436942266,0.6603220506568478,0.8442393474918306,0.7179770665414215,C=CC(N)=O,1
1693,0.996504434911028,0.0286073683097654,0.9015076879124028,0.9967276542613304,0.98155460333683,COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
2942,0.529515418048208,0.3218682359592897,0.799089567606983,0.8445127490749145,0.9520015328663776,OP(O)(=O)CN(CC(O)=O)CC(O)=O,0
2376,0.5317803333854161,0.0508284976214592,0.8427688819076388,0.5421666917785699,0.7548377637995676,NC(=N)N(c1ccccc1)c1ccccc1,0
3147,0.5378158942838618,0.0870246018097137,0.8102092561173374,0.9946941349594858,0.7571942322242586,[O-][N+](=O)c1ccccc1Cl,0
1591,0.5302593490596674,0.0270114799987117,0.7632499989519741,0.1118388442581329,0.7164312797129264,CN(C)CCCN(CCCN(C)C)CCCN(C)C,0
2213,0.2790842026035993,0.0930686257369848,0.6189721174939861,0.0149277542621127,0.7133708240361367,ClC(Cl)Cl,0
2227,0.2765221850689756,0.2250333548211651,0.6903736904571112,0.0275869534238246,0.7151786055267791,ClCC(Br)CBr,0
1998,0.3811221176246753,0.2018984704943014,0.8392003236837953,0.6919978948100319,0.7637621559532976,Cc1cc(CSCCCCCCCC)cc(CSCCCCCCCC)c1O,0
3102,0.5607810487596745,0.2247737955926438,0.852150799841954,0.994694704951379,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Br)c1,0
1285,0.5290224537575106,0.0327131727041215,0.7038691215554547,0.1646358210271068,0.521665951856624,CCCCCCCCNCCCCCCCC,1
1333,0.5295159065492578,0.2063507105291426,0.7679607448629481,0.0962184327375461,0.7381251687521735,CCCCN(CCCC)C(S)=S,0
410,0.3813513785339135,0.051498789260653,0.8393135162503932,0.6921716344837986,0.9507079210286916,CC(C)(C)c1cc(O)c(O)cc1,0
2319,0.9946358401897984,0.0862873707815514,0.8849813236706644,0.9946732960736608,0.9505950397298168,F[N+]12CC[N+](CCl)(CC1)CC2,0
1982,0.0523627595555549,0.0525360734012194,0.8025770095358823,0.1188940512767194,0.7510724973590708,Cc1cc(C)c(C)cc1,0
2255,0.2771050271699602,0.0883371843498582,0.8570499517406399,0.1188959379100809,0.7641314356626435,Clc1cc(-c2cc(Cl)ccc2Cl)c(Cl)cc1,0
3175,0.5302544816558172,0.0539785873192691,0.8069492529514048,0.1723659162617546,0.7539294870290607,c1cccc2[nH]ccc21,1
2326,0.5327352736886479,0.0530631314129744,0.8315304356468202,0.6957019930666242,0.7657021865651666,N#CC(c1ccccc1)=C1CCCCC1,0
356,0.3842806611113589,0.0865065826640628,0.8315304356468203,0.8442392580981908,0.9506757146891174,CC(C)(C)C1CCC(CC1)OC(=O)Cl,1
646,0.0519080311246547,0.0520798398790368,0.8300115097161912,0.1254987524921222,0.7608717898917621,CC(C)c1ccccc1C(C)C,0
1850,0.5378160830004028,0.0496923819105313,0.8043809153280221,0.9946941745079728,0.740937706551815,COc1ccc(cc1)[N+]([O-])=O,0
2233,0.2767055519111974,0.0866296280870623,0.6439471700538358,0.0367775981747511,0.5120321964178712,ClCCCCCl,0
1463,0.3811136601662079,0.0188412157079997,0.5053886176234343,0.6919802102428677,0.4783365852993791,CCO,1
690,0.3846267805557497,0.0515293086299361,0.8086199492896895,0.8444039660456004,0.7420484040631976,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,1
2588,0.3833134887766087,0.0866523403780689,0.7840535964297177,0.844238764479992,0.7408386996901534,O=C(Cl)c1ccccc1,1
461,0.5306909295826396,0.0393450428400387,0.7925054820388987,0.844405486382136,0.9500895275156348,CC(C)(COC(=O)CCCCCCCCCCC)/C=N/CCCCCC/N=C/C(C)(C)COC(=O)CCCCCCCCCCC,1
106,0.5295238223427097,0.0388417013822338,0.7913175377868524,0.8442388388520963,0.7385529386454313,C=CC(=O)N1CCOCC1,0
1228,0.381114470719798,0.0337462841744767,0.7038691215554547,0.691980622055633,0.521665951856624,CCCCCCCCCCCCCCCCO,1
2298,0.997237678188958,0.0339214448539843,0.9435999864837376,0.9974069670130584,0.9920596651577036,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
3065,0.5631390021399758,0.051621410609182,0.8441219740487967,0.6919975925565031,0.7597807136045361,Oc1ccccc1-[n]1[n]c2ccccc2[n]1,0
1668,0.5291255689785266,0.050657111760167,0.8119368020023672,0.3150875662512833,0.7403950780908943,CNC(C)c1cc(ccc1)OC,0
1976,0.0538237730056281,0.0540019226136118,0.8455058823187843,0.1281738569713796,0.7593942419914124,Cc1cc(C(C)c2ccccc2)c(C)cc1,0
2282,0.530254771697984,0.0867663108188692,0.7508222412764073,0.2432431742457085,0.7209092310151618,Clc1cccc[n]1,0
1347,0.384252760268613,0.0387085802403852,0.7147274373120512,0.844239104212525,0.7188586563751435,CCCCOC(=O)C=C,1
1270,0.3816542759795296,0.0337558228206636,0.7074525425520781,0.3145518374518226,0.5228720944780222,CCCCCCCCCCOCCCCCCCCCC,1
2416,0.5286337971773674,0.0333448782696266,0.7508222412764073,0.3894336152909342,0.7152030705211436,NC1CCCCC1,1
335,0.3832934503346927,0.0505645360678512,0.7840535964297177,0.844238863603578,0.740838699690153,CC(=O)c1ccccc1,1
121,0.529033897349501,0.0505291228588892,0.8068395590613723,0.8444062082889898,0.738519143083472,C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(O)=O,1
2794,0.3843481272049192,0.3220087984589684,0.8329156898415344,0.8443231627967627,0.9533914953509416,OC(=O)CCP(O)(=O)c1ccccc1,0
508,0.3816553078299858,0.0450037731872651,0.7955894974705742,0.3144967768075281,0.7242244079156337,CC(C)=CC1CC(=C)CCO1,0
1445,0.5295140010829336,0.0221651043838779,0.7632499989519741,0.3145505680530885,0.7160908689159464,CCN1CCOCC1,0
1480,0.5327350797445858,0.0326367770718191,0.7147274373120511,0.8442391516545242,0.7188332008416242,CCOC(=O)CC#N,1
3169,0.0412782820990715,0.2049061850077128,0.6464770402217779,0.1241266457341659,0.5441273779819337,c1ccc[s]1,0
1872,0.528647978295278,0.0496424440116615,0.8105158383055385,0.8442402136116092,0.7513546413512961,COc1ccccc1OCC(O)COC(N)=O,0
809,0.3836100245285645,0.0501755736647451,0.943828785328092,0.8444045621464007,0.973442127839914,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0
1673,0.5291253520462535,0.0316600879142058,0.8048839017895182,0.6926188378169416,0.7496704648960034,CNCC(O)C(O)C(O)C(O)CO,1
2645,0.3842551859621124,0.0506835308790967,0.8142774841480539,0.8442390637452406,0.7516294176656818,O=C1Cc2ccccc2O1,1
2770,0.3846755001609865,0.0305947189346773,0.7913175377868519,0.8444082978530794,0.750518499726843,OC(=O)C(O)C(O)C(O)=O,1
1815,0.5378160854642289,0.0496957248740352,0.8073232647111367,0.9946941745063448,0.7415336559803042,COc1cc(ccc1)[N+]([O-])=O,0
2469,0.5307103869405565,0.2049057542446383,0.7103878615003509,0.3895411744640416,0.7209332760645926,Nc1[n]cc[s]1,0
2839,0.5302532129956239,0.0452550880264636,0.7840535964297177,0.8442422841892239,0.740838699690153,OC(=O)c1cccc[n]1,1
1529,0.5292096293912159,0.0506263312568465,0.8042303049108132,0.3896249396588032,0.7240416540176807,CCOc1ccc(CC(N)CNCCN)cc1,0
1643,0.5303070647946639,0.0251310437513052,0.8090074830168518,0.8442387796613122,0.7469031754146457,CN1CCCN(C)C1=O,0
1847,0.5290273421795906,0.0510384104419226,0.8177359608420406,0.3152851220165004,0.7256705031345897,COc1ccc(cc1)Nc1ccc(cc1)OC,0
550,0.3818199446270882,0.0380642533652227,0.8337214495652842,0.6921415078641453,0.745640530301939,CC(C)C1CCC(C)CC1OCC(O)CO,0
1268,0.5297182327581478,0.0322762459659382,0.7086128450059055,0.110795378922222,0.7142951642614725,CCCCCCCCCCN(C)C,1
1510,0.3819646929206004,0.020063422089537,0.6797461866305619,0.6919803902411799,0.5174982171112961,CCOCCOCCO,1
1820,0.5288109301989783,0.054242526268809,0.8512269632380353,0.3897093737405928,0.7533887711380243,COc1cc(ccc1N)-c1cc(OC)c(N)cc1,0
1752,0.3818561697266123,0.025568503596441,0.6797461866305622,0.6919661644931192,0.7142917987575843,COCC(C)O,1
2982,0.3811219476572702,0.0897989125772831,0.8451190867984808,0.6919972477343338,0.7739604517995615,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,0
320,0.5328057854052433,0.0404324351245599,0.8193529041568264,0.8442395797092859,0.7514962344281825,CC(=O)OCc1c[n]c(N)c(C#N)[n]1,1
2060,0.5292695294013443,0.0559440738246176,0.911924697043146,0.8444038380812064,0.778802373260871,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
113,0.5333863829013024,0.0400714295869824,0.8797252071569477,0.8450652785705974,0.7841658272014116,C=CC(=O)OCC[n]1c(=O)[n](CCOC(=O)C=C)c(=O)[n](CCOC(=O)C=C)c1=O,0
1117,0.5295244070984579,0.0323690522027573,0.7799279342268414,0.844239227853764,0.7385444213298251,CCCCCCCCC(=O)N(CCO)CCO,1
2274,0.3825100988629097,0.5960540466445916,0.7890427310006121,0.3155119782567112,0.7231724059634729,Clc1ccc(cc1)OCOCC#CI,0
2580,0.3846226021053307,0.2249305449740596,0.7314184218492356,0.8444032557786123,0.7192206663385718,O=C(CBr)OCCOC(=O)CBr,0
2368,0.5327604530429508,0.2040338749577854,0.8380221857657397,0.8442392849950806,0.7664848324707934,N#Cc1ccccc1NC(=O)c1[s][n]c(Cl)c1Cl,0
759,0.3832928296496978,0.0508118411686335,0.8907095038014939,0.844238859269268,0.955136774176291,CC1(C)C(C)C(C)(C)C2CCCC(=O)C1=2,0
11,0.0930487712976768,0.2249291872553292,0.6439471700538358,0.0358624525165743,0.5120321964178712,BrCCCCBr,0
2931,0.5290245284415498,0.0186767240452102,0.6439471700538358,0.6921393315955445,0.5120321964178712,OCNCCO,1
1570,0.5297276479384361,0.0388046803380073,0.7336251309521541,0.8442387349685059,0.7378135471231365,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
1500,0.3842536248454644,0.0230944924918041,0.6797461866305622,0.8442391054613305,0.7179508187642851,CCOC(C)=O,1
1189,0.0348061313144976,0.0349213350303087,0.7080704273916115,0.0898256930869898,0.5231529425266285,CCCCCCCCCCCCCCCCCCCCCC,1
1147,0.3841471594118233,0.9994802420971278,0.8317869808889312,0.8442395747996279,0.9501998713532624,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC,0
648,0.5327346477812047,0.0411454656774417,0.6903736904571114,0.6957013565126288,0.7153188952729964,CC(C=C)C#N,1
2247,0.5302575314033975,0.2049820406702607,0.8142774841480539,0.2424450583404751,0.7550084067586456,Clc1[n]c2ccccc2[s]1,0
2369,0.532735049758398,0.0510990250650357,0.7939132672310636,0.695709493555443,0.7510131746184592,N#Cc1ccccc1O,1
1485,0.530949623022801,0.0513436850397696,0.8523183011584615,0.8444040454738975,0.7546897701213389,CCOC(=O)CCN(c1cccc[n]1)C(=O)c1cc(N)c(cc1)NC,0
507,0.3843341876135602,0.0513487506185346,0.8590724872746678,0.8442395638327991,0.9525243834077152,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0
1541,0.5300053189010381,0.0239163476852374,0.799089567606983,0.0904711845211621,0.950187854634315,CC[N+](CC)(CC)CC,0
742,0.3813038935488975,0.0529722282355426,0.8445781776555259,0.6921582805948653,0.7593251628284914,CC(c1ccc(O)cc1O)c1ccccc1,0
2279,0.5297380412427155,0.0871327961283812,0.8324233118839715,0.1235091467851982,0.7407156180167699,Clc1cccc(c1)N1CCN(CCCCl)CC1,0
1814,0.3819952563059647,0.0495957718222013,0.7939132672310636,0.3152892978986207,0.7268044014464519,COc1cc(ccc1)OC,1
2327,0.5327352365607454,0.0528524744795772,0.8315304356468202,0.6957017669472709,0.7488129245885067,N#CC(c1ccccc1)c1ccccc1,0
1947,0.381488757361343,0.0592287134706024,0.9023646819432174,0.6923121511654259,0.9526049265446076,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
625,0.3816578708499145,0.0273697748063637,0.7147274373120511,0.3144446032897452,0.7168094581176356,CC(C)OC(C)C,0
842,0.3832924421883108,0.0456700548559289,0.8283739295197313,0.844238688431215,0.7521388199414254,CC1=CCC(C)C(C)C1=O,0
1479,0.3842525234359271,0.0386819173517996,0.7038691215554549,0.8442390423424138,0.7188573204211308,CCOC(=O)C=C,1
2290,0.9942767105596172,0.0931957105887333,0.7147274373120511,0.994673192282342,0.9492832493463867,FC(Cl)(Cl)Cl,0
2494,0.5590901476430363,0.030288116166475,0.8126707718851579,0.389544529928838,0.7408382699152897,Nc1c[n]([n][o+]1)N1CCOCC1,0
1834,0.5286332665564117,0.0504135909739016,0.7913175377868521,0.3894786985680227,0.7235343906307554,COc1ccc(CN)cc1,1
2952,0.5297383628434784,0.2081518502716929,0.8107920546770633,0.8454677428514945,0.9548184401573384,OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O,0
1883,0.5378172533889125,0.208502630483208,0.8599666288510371,0.994694776748322,0.9556188471830837,CS(=O)(=O)c1cc(c(cc1)C(O)=O)[N+]([O-])=O,0
1622,0.997346685001384,0.2078627746022641,0.9560539422460944,0.9975182846575656,0.9939780493197,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
1244,0.5297183592566141,0.0328796229814725,0.7102333812026923,0.1107976553074519,0.7142960213997299,CCCCCCCCCCCCN(C)C,1
615,0.529211015128602,0.0554333003558384,0.9122306752914902,0.8444036816466345,0.7787975845217348,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,0
3123,0.5380998840601143,0.0500979531740816,0.8354260897874763,0.994852877055408,0.7578144314138737,[O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O,0
2563,0.528810767915838,0.0573388912998905,0.8555895553936461,0.3897099019527247,0.7743744316884784,Nc1cccc2cccc(N)c12,0
1832,0.5327353946902949,0.0509140311444099,0.8238810234287121,0.6957018161665047,0.7517939747593136,COc1ccc(CC#N)cc1OC,1
1940,0.5607871762051722,0.2085128520586907,0.8709833388635666,0.8451403358319924,0.9556281911621696,Cc1c(C#N)c(NCCCOCCOc2ccccc2)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1Cl)S(C)(=O)=O,0
1462,0.5290243701628068,0.0494335955124526,0.7679607448629481,0.1651847043642248,0.7217549317837708,CCNc1ccccc1,0
2967,0.3860197968703138,0.2081969237094157,0.8893571285394429,0.8454679157467724,0.9560501135237052,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
2312,0.9954767997543396,0.0202410227591846,0.7773832130211163,0.9957544749089522,0.9506679021275806,FC(F)C(F)(F)F,0
512,0.3832858452144738,0.0452779196359753,0.731813109192967,0.8443212727010385,0.7220527854264008,CC(C)=CCC/C(/C)=C/C=O,1
225,0.5607807853932703,0.0511338286169769,0.8411415887162257,0.9946949472790344,0.7533446925950323,CC(=O)C(/N=N/c1ccc(cc1OC)[N+]([O-])=O)C(=O)Nc1ccccc1OC,0
2419,0.5286332226347765,0.0224688505694136,0.6603220506568478,0.8442421250116556,0.7179396955436558,NCC(O)=O,1
385,0.5295271754026318,0.03209425724609,0.8394776264532194,0.8444030702236767,0.9495173803011432,CC(C)(C)OC(=O)N1CC(=O)C1,0
92,0.3817109686861544,0.0503769700218546,0.804352857619134,0.3145626138339751,0.7401185307504319,C1OC1c1ccccc1,1
1030,0.3846203424360968,0.0516301492323338,0.8262604892202512,0.8444043696426906,0.7426171246698772,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
3108,0.5378164248866089,0.0877325738779375,0.840878395927064,0.9946942388914088,0.7665254637993069,[O-][N+](=O)c1cc(Cl)cc(Cl)c1O,0
1630,0.5296167696353526,0.0582027993687329,0.850095788280088,0.208607709580821,0.9495414583156108,CN(Cc1cccc2ccccc12)C/C=C/C#CC(C)(C)C,0
527,0.9942773347979864,0.0533993637052992,0.8756523444643514,0.9946923238360724,0.7625672414531351,CC(C)C(=O)C(C(C(=O)c1ccc(F)cc1)c1ccccc1)C(=O)Nc1ccccc1,0
127,0.5295138295853947,0.0393138470022331,0.7412843120626684,0.2442135166030256,0.7161034227497838,C=CCN(CC=C)CC=C,0
1704,0.3846565222823161,0.0293668118488809,0.7367048952857865,0.8444031639586935,0.719421313713308,COC(=O)CCC(=O)OC,1
2972,0.3805990422781251,0.99952939092523,0.8899341326973828,0.6918930853127059,0.9534897971398524,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
2243,0.2771129234778575,0.3206732129020936,0.7840535964297177,0.1280272599482329,0.7392793567882662,ClP(Cl)c1ccccc1,0
2502,0.5286356857037671,0.0870136232239749,0.7773832130211159,0.3895382178614885,0.7259847540257781,Nc1cc(Cl)ccc1,0
2989,0.3811214235118214,0.052381725545943,0.8616547275365218,0.6919975577985762,0.7682325589693833,Oc1c(cccc1C1CCCCC1)C1CCCCC1,0
621,0.5299351655016311,0.3218461308743562,0.7831026992313664,0.8443197184271691,0.9520009110926712,CC(C)OC(=O)NP(N)(N)=O,0
2371,0.533614294311779,0.0873856655880992,0.8009177004366984,0.3900785723955382,0.7288713194415812,N/C(/Nc1ccc(Cl)cc1)=N\C(\N)=N\CCCCCC/N=C(\N)/N=C(\N)/Nc1ccc(Cl)cc1,0
1780,0.3823282611660867,0.3285206139126642,0.7632499989519741,0.3153779306739701,0.9522173075995256,COP(=S)(Cl)OC,0
1246,0.5295993816178379,0.0331763408839302,0.7535376841987025,0.3896453191270055,0.7161077481654002,CCCCCCCCCCCCN(CCCN)CCCN,1
1942,0.5607922142772885,0.0530271161488172,0.8705753439846597,0.9946951717635985,0.7745977194879133,Cc1c(C#N)c(NCCO)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1C#N)[N+]([O-])=O,0
82,0.5297495572819213,0.0237488777406666,0.8229284651304064,0.0960734258409195,0.7171300183577392,C1CN2CCN1CC2,0
2111,0.5378160927275597,0.050972319555913,0.8237376475388086,0.9946942183273688,0.7575466554354695,Cc1ccc(O)cc1[N+]([O-])=O,0
1765,0.5295286807687765,0.0863776412010096,0.8596633315039215,0.8442390229653247,0.7690203733242806,COCN(C(=O)CCl)c1c(CC)cccc1CC,0
955,0.3972401356756858,0.0337901566421673,0.7766771972962088,0.8442396799873362,0.9495133204905278,CCC(COC(=O)OOC(C)(C)C)CCCC,1
549,0.3842875846332205,0.0381053176507196,0.8386267903968253,0.8442393824208181,0.7459081488884711,CC(C)C1CCC(C)CC1OC(=O)C(C)O,1
2000,0.0534629749597024,0.0536399303736189,0.8262742779767992,0.1281761502552034,0.7515511821155086,Cc1cc(Cc2ccccc2)c(C)cc1,0
1058,0.3832931691021679,0.0323328577334903,0.6968077282377033,0.8442387825610347,0.7179520830122254,CCCCCC(C)=O,1
1172,0.3811158403404078,0.0371965760904751,0.748152895052882,0.6919812133501896,0.716102382557726,CCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC,1
2729,0.3854973126950183,0.2077566826007889,0.8486564372505583,0.8451380073747576,0.955841241112896,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0
552,0.0367605386407008,0.0368822111876542,0.7840535964297177,0.0914228622381359,0.7363404186732568,CC(C)C1CCCCC1,0
3053,0.5607733467333493,0.0574235031845127,0.8613030242498223,0.6919977214324189,0.7714661203364179,Oc1ccc2ccccc2c1/N=N/c1ccccc1,0
2081,0.5378170792143688,0.3278398444526159,0.8421332466557604,0.9946943472988776,0.9524482789070025,Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,0
2981,0.3811222703307546,0.0907254161698188,0.8627523362794598,0.6919972798596874,0.7820922596292341,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
900,0.3846631464723358,0.0438908175668054,0.7939132672310636,0.8444037093033936,0.7503075876849818,CC=C(C(=O)OC)C(=O)OC,1
142,0.5295254775177236,0.0356624700850397,0.7761212957573891,0.8442387474974,0.738551637538487,C=CN1CCCCCC1=O,1
2699,0.3846544679411274,0.0193794728617067,0.6903736904571112,0.8444863522990047,0.5195421946029506,O=COCCOCCOC=O,1
2095,0.3811206925051089,0.0519195777532901,0.8229284651304064,0.6919973300970527,0.7569719657639468,Cc1ccc(C(C)C)c(O)c1,0
1277,0.3842758237929558,0.0506701743308708,0.8003492910184883,0.8442426078302621,0.7236483237776177,CCCCCCCCCc1ccc(cc1)OCC(O)=O,0
2923,0.3819689952672003,0.0493438031152915,0.7712253285336012,0.6919805683135917,0.7217575498586941,OCCOCCOc1ccccc1,1
3056,0.5302712416311128,0.0454827920199342,0.7838869961866185,0.8442404175898037,0.752367261005993,Oc1ccc[nH]c1=O,0
2656,0.5297234131504851,0.0234904369713377,0.734546904552529,0.8444032192293323,0.721532682058778,O=C1NCC(=O)N1,1
418,0.3813022573305367,0.2017439255476034,0.8742153317820697,0.6921583331726097,0.9511051048740994,CC(C)(C)c1cc(cc(C)c1O)Sc1cc(C)c(O)c(c1)C(C)(C)C,0
1037,0.5286333959164375,0.0334542926133439,0.7439863356610483,0.3894785822744422,0.716092311068398,CCCCC(COCCCN)CC,1
1133,0.5291013019617536,0.0332040521312436,0.7328114991042154,0.8442390834719147,0.7188370140042878,CCCCCCCCCCCC(=O)NCCCN,1
228,0.3847561300676849,0.0351620791375393,0.8014586695685023,0.8445676071512183,0.7472878741759368,CC(=O)C(CC(=O)OC)C(=O)OC,1
1113,0.3842541824011904,0.0332064877758657,0.7629248602054751,0.8442391376382683,0.7205062857614679,CCCCCCCC1CCC(=O)O1,1
2324,0.0568681069832712,0.5960521620357264,0.8402925854613678,0.1271093916801744,0.7654490148963703,Ic1cccc2ccccc21,1
478,0.3983682247992997,0.0506874466595719,0.8274701742865705,0.6923055359129832,0.9509302446337532,CC(C)(OO)c1ccccc1,0
1099,0.3850165702177222,0.0450342443886319,0.7843895675590913,0.8445722775156237,0.7209334600984401,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
1712,0.9942773342790474,0.0876992527949122,0.8522660140887689,0.9946917055139308,0.7740499655174033,COC(=O)COc1[n]c(F)c(Cl)c(N)c1Cl,0
575,0.381119509915421,0.0411588944868232,0.7804536566749256,0.6919602153271178,0.9497473720292394,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
2887,0.3813265091216076,0.0863610930715002,0.6903736904571112,0.6921406795329755,0.7151786055267791,OCC(O)CCl,1
869,0.3816555258795029,0.0504639859504982,0.8237713114370601,0.3144961993049039,0.7400906234001849,CC1CC(OCC1)c1ccccc1,0
3045,0.5297252043114522,0.0507067010020413,0.8339291881004662,0.8444039611942831,0.7484182080568506,Oc1ccc(cc1)C1NC(=O)NC1=O,0
2149,0.5316546540694902,0.0517951411287841,0.8332380206121849,0.8442393458386817,0.7520662776992953,Cc1ccc(cc1NC(N)=N)C(=O)OC,0
3172,0.5629016160474967,0.0507690734748206,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
880,0.3811149009995338,0.0520564930629536,0.8546979527967469,0.6919808879562831,0.9509926168612812,CC1CCCC(C)(C)C=1/C=C/C(/C)=C/C=C/C(/C)=C/CO,1
3036,0.5611194168664602,0.0578004995936157,0.867508834835813,0.6919981526169335,0.7720369114828067,Oc1ccc(cc1)/N=N/c1ccc(/N=N/c2ccccc2)c2ccccc12,0
2940,0.997558916205949,0.322009812171315,0.9541951625209284,0.9977118162438492,0.9942394939713012,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
2463,0.5337292523334112,0.0237421858924267,0.799089567606983,0.3899066337698823,0.7306881852934718,Nc1[n]c(N)[n]c(N)[n]1,0
750,0.3842362352177688,0.0444700813867995,0.712286280751587,0.8442425901012052,0.7179578507260027,CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O,1
877,0.3811190157004871,0.044798785133774,0.826037796866572,0.6919598581233213,0.9506750126803218,CC1CCC(CC=1)C(C)(C)O,1
1616,0.5607951446521344,0.2049583977390925,0.8452684582577348,0.6957023445912625,0.7581989174694281,CN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
417,0.3842564622888003,0.0536971329308535,0.8816681265484172,0.8442427052935284,0.951107887819662,CC(C)(C)c1cc(cc(C(O)=O)c1O)C(C)(C)C,0
2668,0.3856347984207744,0.2229857345686167,0.838852913956386,0.8447545853376754,0.9502147222752528,O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,1
570,0.3842341424925233,0.032504309671223,0.7147274373120511,0.8442421624330929,0.7192147827242851,CC(C)CC(O)=O,1
3129,0.9952322592346428,0.0870206627487198,0.8586690494801591,0.995601108815525,0.950740402444639,[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F,0
580,0.5290326803464058,0.0340899763808505,0.7374361306731765,0.8444058289294116,0.7190306387164154,CC(C)CCCCCC(=O)NCCCCCC(O)=O,1
1682,0.5302851149912771,0.0554522788574358,0.9107733495123934,0.8444039317230363,0.9497444837344332,CNc1ccc(NCCC[N+](C)(C)CCC)c2c1C(=O)c1ccccc1C2=O,0
2141,0.3831036651080421,0.0539051385660362,0.8880422157463241,0.6921428538614388,0.7537997995400207,Cc1ccc(cc1C)C1OCC2OC(OC(C2O1)C(O)CO)c1cc(C)c(C)cc1,0
176,0.3842530599900438,0.0425865526190862,0.7528664876490259,0.8442390989014905,0.7394896856179162,CC(=C)C(=O)OCC(C)C,1
2763,0.9970164298789173,0.0347567656068184,0.9464367157061682,0.9972067891144588,0.992125850496534,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
2993,0.3811204137841142,0.2247703456158273,0.7773832130211159,0.6919972643098613,0.7259847540257781,Oc1cc(Br)ccc1,0
32,0.5295168130187418,0.049522009469363,0.828105441345067,0.3147473259724526,0.7402352714712473,C(C1CO1)N(CC1CO1)c1ccccc1,0
2138,0.5285198967167579,0.2080463174901997,0.826037796866572,0.845138053162148,0.9556164404839568,Cc1ccc(cc1)S(N)(=O)=O,0
100,0.9966940761557496,0.087088952706147,0.9371929763187896,0.9969031711198544,0.990811930381103,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
2793,0.5295344329954466,0.0518461884369905,0.8454889703458154,0.8445700900346134,0.7669331677698319,OC(=O)CCCCCN1C(=O)c2ccccc2C1=O,1
1063,0.3811215631452662,0.0508032972500701,0.7913249858332091,0.691997807049015,0.7264306463702003,CCCCCC/C=C/CCCCCCCc1cccc(O)c1,1
2292,0.9950988029181612,0.2250431049250888,0.8229284651304061,0.9954167076706928,0.97193561082925,FC(F)(Br)C(F)(F)Br,0
2194,0.5378157777111574,0.0507157832947042,0.8102092561173379,0.9946941376566956,0.75719423222426,Cc1ccccc1[N+]([O-])=O,0
2529,0.5288098379426467,0.0525914438903734,0.8131426193340504,0.3897080196506088,0.7254291318325046,Nc1ccc(Cc2ccc(N)cc2)cc1,0
2676,0.5290286464907261,0.2082953146464625,0.9038853803292378,0.8452626494488173,0.95697749119325,O=C1c2cccc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2C(=O)c2ccccc12,0
2600,0.3846657911927122,0.0515716229157706,0.796048557323768,0.8444042473468376,0.7419482679384168,O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1,1
3033,0.3855269563709904,0.2079056417342907,0.8772650892880871,0.8451425280564078,0.9556494087965912,Oc1ccc(c2ccccc12)S(O)(=O)=O,0
93,0.383351725998645,0.0074901663218289,0.7147274373120511,0.316368359296546,0.5207265915265855,C1OCOCO1,0
728,0.5300533529969185,0.0274091401260242,0.7679607448629484,0.691966568697308,0.7180343168682055,CC(O)CN(CCCN(C)C)CCCN(C)C,0
856,0.3832922111780976,0.0461845622336915,0.8315304356468202,0.8442386720183548,0.9497687984939426,CC1CC(=O)CC(C)(C)C=1,1
1647,0.99523349818848,0.2017448921160085,0.8940340950114242,0.9955198404015428,0.9507127033702212,CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,0
42,0.5301280321230104,0.0537364409276281,0.8201299786797516,0.130868203521005,0.7251280303775375,C(c1ccccc1)N1CCN(Cc2ccccc2)CCN(Cc2ccccc2)CCN(Cc2ccccc2)CC1,0
964,0.3842338302128616,0.0267675370820031,0.6603220506568478,0.8442420987370964,0.7179396955436558,CCC(O)=O,1
1646,0.52996365056954,0.2017446975333829,0.8880903107763063,0.1257743148561263,0.7638650422223104,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
2704,0.383477384549221,0.0513283054233498,0.7913175377868524,0.8444857258215368,0.7235728760472193,O=Cc1ccc(cc1)C=O,1
1465,0.384615261524448,0.0407250250545982,0.7451323684128511,0.8444034102328031,0.7197317470226747,CCOC(=O)/C=C/C(=O)OCC,1
1034,0.3842545447828311,0.0334398949960043,0.7499424558022227,0.8442392934362093,0.7181253173023391,CCCCC(COC(C)=O)CC,1
2400,0.5286352809176966,0.0305197425929031,0.7822338223275417,0.6922988857337187,0.9499623058832706,NC(CO)(CO)CO,1
2934,0.3832333801741954,0.2046031316293264,0.6603220506568478,0.8440064266379457,0.7179396955436558,OCS(O)=O,1
2524,0.5302721760038676,0.0448604207231809,0.7508222412764073,0.3895383096422268,0.7209092310151618,Nc1cc[n]cc1,0
2843,0.3842353280600359,0.0870410265066811,0.8102092561173374,0.8442423008499351,0.7571942322242586,OC(=O)c1ccccc1Cl,0
1221,0.3846261195002816,0.2016756398974121,0.7431713780976837,0.8444054508888588,0.7192679384133559,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC,1
1382,0.3845638481360778,0.9994482342677448,0.8392435211055449,0.8444048312764139,0.9502065539756877,CCCC[Sn](CCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,0
2096,0.381120667327393,0.0528187684102239,0.8283739295197313,0.6919972350977825,0.769581985909391,Cc1ccc(C)c(O)c1C,0
763,0.383292439753208,0.04418061560942,0.8862432765949236,0.844238676714989,0.9733175458239604,CC1(C)C2CC(=O)C1(C)CC2,1
3168,0.5302511296926862,0.042267098404197,0.6464770402217779,0.1744994850334408,0.5441273779819337,c1ccc[nH]1,1
2205,0.279188448333227,0.0935420228817676,0.8663115405967835,0.1224564434469476,0.950707418519399,ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
872,0.9942768960483162,0.0502999240886749,0.942542673859122,0.9946773766373836,0.952787743526248,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,0
2920,0.3818246939873559,0.0192426442736676,0.6603220506568479,0.6921393682181921,0.5146261173731113,OCCOCCO,1
1800,0.5286362908404683,0.0870266027796475,0.8341585820410516,0.3895387233501816,0.7558173260780233,COc1cc(Cl)c(cc1N)OC,0
3000,0.3811211253719446,0.0875570453124073,0.8025770095358827,0.6919972406593523,0.7510724973590714,Oc1cc(Cl)ccc1Cl,0
1482,0.38462023875097,0.0279874167588153,0.7508222412764075,0.8444036277425608,0.7213352353341095,CCOC(=O)CC(=O)OCC,1
1265,0.0502726589594184,0.0504390548470639,0.7713542414876724,0.128093030107312,0.7217603651931055,CCCCCCCCCCCCc1ccccc1,1
3183,0.0488713389601844,0.0490330966629842,0.7147274373120511,0.1317943112727519,0.5443637495622906,c1ccccc1,1
2991,0.3811215706368709,0.0878196992810848,0.8668509795699438,0.6919973561120126,0.7756982182741575,Oc1c2ccccc2c(Cl)cc1Cl,0
1944,0.5607850874723059,0.0557899208189576,0.9033512567012068,0.8444050051836818,0.7763021688089407,Cc1c(C#N)c(NCCOC)[n]c(NCCOC)c1/N=N/c1cccc2c1C(=O)c1ccccc1C2=O,0
1411,0.050165276235303,0.0503313167002641,0.7679607448629481,0.1280799909313009,0.7217549317837708,CCCc1ccccc1,1
867,0.5288078905358149,0.0392180455479579,0.832146241239966,0.3896001306858488,0.737271944547232,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
2080,0.385525740175797,0.0535442805165561,0.8427062723886808,0.8447360225376159,0.7519224025954326,Cc1cc(ccc1OC(=O)c1ccc(cc1)OCCCOC(=O)C=C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C,0
2501,0.5286358067689547,0.0877214085947139,0.799089567606983,0.3895382583583402,0.7306881852934718,Nc1cc(Cl)cc(Cl)c1,0
1552,0.0512167557417559,0.0513862764655603,0.7913175377868521,0.1215197359101876,0.7235343906307554,CCc1ccc(CC)cc1,0
3094,0.0568542359471258,0.2006839507330543,0.8402925854613678,0.1271147121217586,0.7654490148963703,Sc1cccc2ccccc21,0
1840,0.5286343542627643,0.0506464369408237,0.8043809153280221,0.3894352719292457,0.7393926149025664,COc1ccc(cc1)C(C)N,0
2127,0.3817996637385179,0.0505716347271323,0.7840535964297177,0.3150871279830163,0.7231588383561469,Cc1ccc(cc1)OC,1
2602,0.531949173173794,0.0519601462048234,0.815688047470311,0.844404373072041,0.7420514801828857,"O=C(ON=C1C=CC(C=C1)=NOC(=O)c1ccccc1)c1ccccc1 |c:3,t:10|",0
334,0.3833175954586161,0.0873833115242127,0.8363466444725093,0.8442391750724323,0.7575239968955185,CC(=O)c1ccc(cc1Cl)Oc1ccc(Cl)cc1,0
977,0.0927920041875645,0.2247386918101666,0.5782266431315041,0.0895624461479352,0.4990038092811717,CCCBr,1
3113,0.5378168970877648,0.2079051186678366,0.8536782115812441,0.9946945765341016,0.955647031611342,[O-][N+](=O)c1cc(c(Cl)cc1)S(O)(=O)=O,0
463,0.5286350877747186,0.0317214714202415,0.7412843120626681,0.6919802583922954,0.9495100052144636,CC(C)(N)CO,0
1833,0.3820354145478219,0.0510184613797171,0.8238810234287121,0.3153478308473599,0.7517938086477163,COc1ccc(CC=C)cc1OC,1
2169,0.0515153022733207,0.0516858111468693,0.8015088924068291,0.123504371780104,0.7400443941732904,Cc1cccc(c1)C(C)C,0
2706,0.530252920691165,0.0451858560670719,0.7632499989519741,0.8443211486884958,0.7217796366011149,O=Cc1cccc[n]1,0
1520,0.5378172096494231,0.3280745804983843,0.8564478670115748,0.9946944490135938,0.9536190902831404,CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1,0
2267,0.3819462270013809,0.0891432127527667,0.8815204503940605,0.3150395264408006,0.7581764857372348,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,0
2187,0.5290349845045621,0.0577388641295446,0.8631660909623705,0.8442393762189457,0.7606931958377705,Cc1ccccc1NC(=O)c1cc2ccccc2cc1O,0
377,0.5305228102482911,0.2065052994478083,0.8465998651704423,0.242686065807233,0.9506799540057658,CC(C)(C)N(Sc1[n]c2ccccc2[s]1)Sc1[n]c2ccccc2[s]1,0
1694,0.5286344695448508,0.0273722650747217,0.7487820502372214,0.8442391379275844,0.7381568791466985,COC(=O)C(N)CO,1
3023,0.3833013688805362,0.0505463953049197,0.7840535964297174,0.844321305960434,0.7231820175331374,Oc1ccc(C=O)cc1,1
609,0.5295166780406388,0.0350670585560007,0.852665811667299,0.6919662555676653,0.7524647809309256,CC(C)N1C2CC(O)CC1CC2,0
2766,0.9964333148382104,0.0289728357237167,0.9059965311239906,0.9966532712443484,0.9815892666239224,OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,0
2287,0.2768243702690056,0.0884889581077823,0.7838869961866185,0.125470208856929,0.7506133532833198,Clc1ccccc1Cl,0
1191,0.5286453679879246,0.0350573613488665,0.7130612426898225,0.8442398497693839,0.7179593204200204,CCCCCCCCCCCCCCCCCCCCCC(N)=O,0
674,0.3832861034541879,0.0464642099775174,0.8653771488257985,0.8443213147304325,0.9509297882491252,CC(CCC=O)C1C(C)=CCCC1(C)C,1
1994,0.0512843851769397,0.051454129745275,0.7773832130211159,0.1237598302706752,0.7259847540257781,Cc1cc(C)ccc1,1
2051,0.5327351706294947,0.053054337950243,0.8292017113544699,0.6957094862519052,0.7635630980274176,Cc1cc(cc(C)c1O)C#N,0
338,0.532735600957003,0.0534883945630646,0.8403857909600495,0.8442391783581462,0.750616336373568,CC(C#N)c1cc(ccc1)C(=O)c1ccccc1,1
480,0.3842953532997297,0.0870186214183918,0.8329210067089842,0.8442392578621629,0.9509285632049534,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC,0
2835,0.3842353081589338,0.087018291815767,0.8015088924068292,0.8442423011858631,0.7415013020806617,OC(=O)c1cccc(Cl)c1,0
2666,0.3851665192496365,0.018714650137078,0.7103878615003509,0.8442393036203459,0.7188356057164633,O=C1OCCO1,1
1885,0.3855050447680916,0.2081160691939924,0.7147274373120511,0.8451417818750013,0.9542419859520612,CS(O)(=O)=O,1
2667,0.3842533025805439,0.0514828983752232,0.8223251037104965,0.8442390933600157,0.7576388583574902,O=C1OCc2ccccc21,1
2714,0.535906727704103,0.0509352757795423,0.8107234854625003,0.8446533708768063,0.7250531726709776,O=Nc1ccc(cc1)Nc1ccccc1,0
2691,0.5309255023000499,0.0549542526623655,0.8653331026235013,0.844806730943708,0.7555463397192173,O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O,0
1817,0.5611411451061059,0.2088108293327841,0.904498974005466,0.846133898583499,0.9568598148945038,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
3098,0.5378140701434271,0.0305574235782427,0.7147274373120511,0.9946943432680424,0.7183237093674038,[O-][N+](=O)CCCCCC(O)=O,1
1553,0.3811204671122059,0.0505788907899653,0.7840535964297174,0.6919973101844956,0.7231588383561469,CCc1ccc(O)cc1,1
835,0.3849833499557711,0.0463888102762294,0.8715873014794,0.8444039153747491,0.952343326941501,CC12CCCC=C1C(=O)OC2=O,0
1984,0.3832859322011193,0.0534905796362272,0.8315304356468202,0.8443212328433793,0.7638770502333904,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
38,0.3816598016800467,0.0572267934361278,0.8401632728823463,0.3146351886518943,0.754306639508152,C(Oc1cc2ccccc2cc1)c1ccccc1,0
917,0.3833133546516745,0.0866316949150964,0.7939132672310636,0.8442386703100107,0.9509177329533772,CCC(C)(C)C(=O)Cl,0
3178,0.5290270507937596,0.0573453248792174,0.8523956987905112,0.1656387043766171,0.7656702674048552,c1cccc2c(cccc21)Nc1ccccc1,0
2595,0.5290371234831754,0.2017435955481029,0.8308853669006486,0.8442396571760569,0.7515704632339438,O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1,0
2340,0.5329453434727016,0.0326831594244586,0.6797461866305619,0.6958802141440634,0.5200290483661527,N#CCCNCCC#N,0
1262,0.5286362451683013,0.0507977999986801,0.7890919899136445,0.3895390636678869,0.7231770338010632,CCCCCCCCCCCCc1ccc(N)cc1,1
1959,0.3848599552077085,0.321391601221217,0.8648109018673849,0.8439874901595668,0.9524639907115476,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
736,0.3817343886488826,0.0493427387952964,0.7742122448034584,0.691966378966045,0.7218031075123443,CC(O)COc1ccccc1,1
1865,0.381799572596877,0.0493172776571773,0.7632499989519741,0.3150870201893079,0.7217441517833104,COc1ccccc1,1
1126,0.3832857280820017,0.0323578594463696,0.6903736904571112,0.8443211773112647,0.519322469174555,CCCCCCCCCC=O,1
3146,0.5378164301518593,0.050731245947672,0.8300115097161912,0.9946943893270944,0.7615788712177642,[O-][N+](=O)c1ccccc1C(O)=O,1
1639,0.530483696610129,0.0576547322030784,0.9793292224537192,0.8445730659942321,0.9585969795976385,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
1134,0.5303410252271199,0.0332851438236888,0.7624407654295936,0.8442391588531983,0.9495137824396696,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C,1
1526,0.3833286018007058,0.0508135320673189,0.8181935290823132,0.8443214186997916,0.7514523073441115,CCOc1cc(C=O)ccc1O,1
498,0.5288123581892132,0.0548163083809525,0.8689188060449847,0.3897123445140334,0.9521138338976184,CC(C)(c1ccc(cc1)Oc1ccc(N)cc1)c1ccc(cc1)Oc1ccc(N)cc1,0
2427,0.5286336640303486,0.0329830393624698,0.7102333812026923,0.8442424327697606,0.7179552166877454,NCCCCCCCCCCCC(O)=O,1
55,0.5381027847664526,0.0517123296503955,0.8729557031270694,0.994853756292556,0.7691894060949913,C/C=C\C(=O)Oc1c(cc(cc1C(C)CCCCCC)[N+]([O-])=O)[N+]([O-])=O,0
259,0.383308888423802,0.0302419757885564,0.6797461866305621,0.8442388566739372,0.7179508187642842,CC(=O)CCO,1
612,0.530623476645153,0.0264360864930616,0.6603220506568478,0.6920963993389498,0.7142801443688659,CC(C)NO,0
891,0.3846841671027881,0.0291511097805813,0.8229284651304061,0.8444031630291065,0.7407790481752244,CC1OC(=O)C(C)OC1=O,0
1823,0.5387233759527721,0.0555743121436305,0.8694831214027718,0.9951738199774468,0.7605261794741102,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
890,0.5295783214322412,0.2016773541817901,0.9112499234361984,0.8444055362217315,0.7728322590492028,CC1CSC2C(N)C(=O)N2C=1C(O)=O,1
2787,0.38458051687065,0.0331536251708681,0.7147274373120512,0.8444080856250997,0.718327988278178,OC(=O)CCCCCCCCCCC(O)=O,1
1656,0.5327447986404592,0.0327146195556162,0.7038691215554551,0.8442388866283059,0.7188221189498749,CNC(=O)CC#N,0
2020,0.560788785595697,0.208851013943297,0.897355471539378,0.8461288359610863,0.9564329494470136,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
232,0.3835282487724516,0.0516787976914852,0.9364909243817754,0.8444039941161992,0.9734368534085888,CC(=O)C1(O)CCC2C3C=CC4=CC(=O)C=CC4(C)C3CCC12C,1
3131,0.5378242999508775,0.0560357850818528,0.9230494355482596,0.9946950272879468,0.7828172802228753,[O-][N+](=O)c1ccc(O)c2c1C(=O)c1c(C2=O)c(O)ccc1Nc1ccccc1,0
354,0.3832936651845586,0.0546981356561522,0.8827353329691264,0.8442391466810193,0.9511109386453248,CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)=Cc1ccccc1,0
15,0.0972002177231743,0.2260842774530627,0.8627523362794598,0.0835130042178635,0.7820922596292341,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0
1284,0.529514723058206,0.0340781235101897,0.757704435413419,0.0945329782476946,0.7161098388951869,CCCCCCCCN(CCCCCCCC)CCCCCCCC,0
826,0.3833090657778553,0.0481092448824597,0.9256341363851552,0.8442392169828716,0.952730145208166,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O,1
2899,0.3812909548873713,0.0298595451491774,0.6716240987153574,0.6921393740517711,0.5163127876366326,OCCCCCCO,1
31,0.5295174826354536,0.04982557105942,0.8373173668983941,0.3151592973484726,0.7403687451493709,C(C1CO1)N(CC1CO1)c1ccc(cc1)OCC1CO1,0
2062,0.5291364647445254,0.0505973781330323,0.798120891971273,0.8442392815693003,0.7269435912337657,Cc1cc(ccc1)OC(=O)NC,0
2764,0.9965040942219048,0.0286164989405963,0.9012398150602025,0.9967278711990653,0.9815541082887708,OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
222,0.5611324913895239,0.0874736704354051,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
2682,0.5307229352965086,0.0380983689550392,0.8192404277822304,0.8446389728831996,0.7192027432677522,O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1,0
2496,0.5288106591713948,0.0529423712988529,0.8396258114394423,0.6921579547206822,0.7531915794448132,Nc1cc(Cc2cc(N)ccc2O)c(O)cc1,0
1054,0.3832923593506212,0.033875661919341,0.7297649316130721,0.8442387250148848,0.7188341102578217,CCCCCC(=O)CCCCC,1
2685,0.9952324361755068,0.2078878515894495,0.871753507364397,0.9955202001361994,0.9559673429613113,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F,0
1249,0.3846220115564014,0.2016729300877396,0.7431530769689635,0.8444046994222885,0.7192556770891343,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,1
1531,0.5290352567782768,0.0577073133997551,0.8623756878607618,0.844239457004718,0.7605457558997477,CCOc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O,0
1852,0.3819937532296937,0.0870247035617032,0.8154480320266533,0.3152831679933198,0.7514398633363715,COc1ccc(cc1Cl)OC,0
2215,0.2765349896971898,0.0868508375956381,0.8899341326973828,0.1298784327730041,0.9534897971398524,ClC(c1ccccc1)(c1ccccc1)c1ccccc1,0
2191,0.3828706611120496,0.3188970749799231,0.8368910089651846,0.3156897708235304,0.7526418053078022,Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C,1
2219,0.2783241211950678,0.0920535435224694,0.9342620900179216,0.1180641651858606,0.9830035418766032,ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl,0
2415,0.5318920139383851,0.0534056771571693,0.8706936831223528,0.3895485249421171,0.7653819272831153,NC1=NCC2c3ccccc3Cc3ccccc3N12,0
2438,0.5296559967228935,0.0225179806915268,0.7679607448629481,0.3894780291183272,0.716102416309551,NCCN1CCNCC1,0
3091,0.5302551807595655,0.2059178999176368,0.8142774841480539,0.2424441885339114,0.7550084067586456,Sc1[n]c2ccccc2[s]1,0
477,0.5305271758330687,0.0870537635406375,0.8501791243733008,0.84467496011089,0.950930428960362,CC(C)(OC(=O)c1cc(ccc1Cl)N=C=O)C(=O)OCC=C,0
2678,0.3834884585375055,0.0888678771690903,0.8800910169721599,0.8444029863433415,0.7739170866431052,O=C1c2ccccc2C(=O)C(Cl)=C1Cl,0
182,0.3842530350890798,0.0425763138322043,0.7463975514599532,0.8442390966447715,0.7394774566503229,CC(=C)C(=O)OCCCC,1
1311,0.3842751363886889,0.0507116725276133,0.8180224650158304,0.8442394219071783,0.7573199966952294,CCCCCCOC(=O)c1ccccc1O,1
692,0.5327351356959515,0.0507714876229203,0.8169715613326036,0.695701644598352,0.9499944301746356,CC(Cc1ccccc1)(C=C)C#N,0
1437,0.9973471600609574,0.2078622992352739,0.9563059494145212,0.9975187080633092,0.9939795960961604,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
2461,0.5534605844172176,0.0192418796776426,0.7103878615003509,0.3895453337102461,0.7209332760645926,Nc1[nH][n]c[n]1,0
1211,0.3811151360591029,0.0352701106971783,0.7095162695810338,0.6919809200843252,0.5239683405887187,CCCCCCCCCCCCCCCCCCCCCCCCO,1
1059,0.3851596711122598,0.0354641691157047,0.7733357285769296,0.8442398723511575,0.7191226749577747,CCCCCC(COC(=O)OCC(CCC)CCCCC)CCC,1
995,0.3811210578921669,0.0509991087392709,0.8306200409290734,0.691997570060198,0.7400928705650297,CCCC1CCC(CC1)c1ccc(O)cc1,0
1040,0.3840986369381114,0.3217536813812749,0.8090807244538178,0.8439891226040512,0.952226377829066,CCCCC(CP(O)(=O)OCC(CCCC)CC)CC,0
1095,0.5296273253917354,0.2078740488907167,0.7856374011279744,0.8451987277785618,0.9544676133694748,CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCS(O)(=O)=O,1
758,0.5302309761104151,0.0334647197152991,0.8571416939350018,0.8444039356108066,0.9521019706512136,CC1(C)C(=O)N(CO)C(=O)N1CO,1
1717,0.5309078570760062,0.0378332691391894,0.8154480320266532,0.8442391745196005,0.7573133252500278,COC(=O)c1[n]cc[n]c1N,0
436,0.3811215646597365,0.0553405148193875,0.8653862397696893,0.6919977471881786,0.95108150563702,CC(C)(C)c1ccc(cc1)-c1cc(c(O)cc1)C(C)(C)C,0
572,0.0392497501040587,0.0393796616134943,0.6797461866305621,0.2437799017842396,0.7142925524805446,CC(C)CC=C,0
1100,0.38432391216707,0.0413411143838549,0.8113529193000797,0.8442400310628639,0.9501927319315024,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(CO)CO,1
1933,0.5379597922993513,0.0342061470269783,0.8178674420643953,0.994694248295194,0.766609435731825,Cc1[n]cc([n]1CCO)[N+]([O-])=O,0
2851,0.5290228246475506,0.05302179140962,0.8899341326973828,0.6919600983751172,0.953458766286662,OC(C1CCNCC1)(c1ccccc1)c1ccccc1,0
1213,0.5286336356782781,0.0343594809337606,0.7067445223630443,0.3894787575474473,0.522584907611828,CCCCCCCCCCCCCCCCCCCN,1
1283,0.5297181064240264,0.0314642692634994,0.7059279565365553,0.1107931228088401,0.7142943113086204,CCCCCCCCN(C)C,1
2239,0.2765223535874623,0.0863676275107932,0.7679607448629481,0.1280760412293099,0.7217549317837708,ClCCc1ccccc1,0
199,0.3842536380514767,0.0502499498452603,0.7822338223275417,0.8442392089885051,0.7395036477356352,CC(=C)C(=O)OCc1ccccc1,1
2112,0.5286359553842992,0.0509482942483089,0.8102092561173377,0.3895382483527474,0.7514238036608141,Cc1ccc(OC)c(N)c1,0
2035,0.3811209170766121,0.0532227310177393,0.8585825619158938,0.6919973535860311,0.9507406684738534,Cc1cc(c(O)c(C)c1)C(C)(C)C,0
1119,0.381114504434842,0.034955673519759,0.7470477329662547,0.6919806161609754,0.7160943125953911,CCCCCCCCC(CO)CCCCCC,1
2100,0.5302529628489969,0.0468937429156036,0.7840535964297174,0.2432342103100308,0.7231588383561472,Cc1ccc(CC)c[n]1,0
1962,0.5318531096525727,0.0530572237567388,0.8602657945916532,0.8447361675698943,0.7610051809553637,Cc1c[n](C2CC(OC(=O)c3ccc(C)cc3)C(COC(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O,0
939,0.3811206877783228,0.0509290469827719,0.8154480320266532,0.6919973293021133,0.756781221395199,CCC(C)c1ccccc1O,0
3064,0.3811202995054179,0.049347161255704,0.7508222412764073,0.691997234395425,0.7209092310151618,Oc1ccccc1,1
733,0.3820782727969964,0.0272374943601922,0.749657045899975,0.6921329686241917,0.7160336605347329,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
114,0.3842544684294648,0.2258310981069077,0.8694365504323949,0.8442393496888438,0.7822190123997069,C=CC(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br,0
2791,0.384581795308994,0.0340182960299139,0.7147274373120511,0.8444083361768875,0.7183315975158033,OC(=O)CCCCCCCCCCCCCCC(O)=O,1
153,0.2765390029172105,0.087016623544343,0.7840535964297174,0.2437889057902886,0.7231820175331362,C=Cc1ccc(Cl)cc1,0
1148,0.384259923926725,0.0907754803516032,0.8711889798628223,0.8442395187048908,0.7822495024539722,CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
2034,0.5286364442470943,0.2079046157673643,0.8563066697468786,0.8451421523095564,0.95564691257987,Cc1cc(c(N)cc1Cl)S(O)(=O)=O,0
1709,0.384291509930871,0.2006382771938701,0.7038691215554551,0.8442389520551967,0.7188203537077601,COC(=O)CCS,1
884,0.3842551767321671,0.0353923964145835,0.8036264226912286,0.8442392593082142,0.7369175216672055,CC1CCCCC1OC(C)=O,1
18,0.3816656109833705,0.2256381833302737,0.8470326453534013,0.3147137946341926,0.7562417771398892,Brc1cc(Br)c(cc1)Oc1cc(Br)c(Br)cc1Br,0
2772,0.3842676548821706,0.0870425023644793,0.824740336170822,0.8442424779852569,0.7588473313620174,OC(=O)C(O)c1ccccc1Cl,0
1597,0.5297179832567056,0.0190757010045815,0.6797461866305621,0.6919802247084763,0.7142917987575843,CN(C)CCO,1
551,0.3842368031848608,0.0504700759545369,0.9265842582645544,0.8442426286210463,0.954855717096791,CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(O)=O,0
2204,0.3816559286765812,0.0944786527676649,0.8059427545459553,0.3145507236314495,0.9510181762796542,ClC(Cl)(Cl)C(Cl)COCC(Cl)C(Cl)(Cl)Cl,0
2907,0.5297226213005692,0.0371979808134714,0.8413799457986275,0.8444046472076543,0.7482849945266399,OCCN(CCO)C(=O)C1CCC(CC1)C(=O)N(CCO)CCO,0
2094,0.5327506670993905,0.0478150797390002,0.8102092561173377,0.6957095645475375,0.7514625810622028,Cc1ccc(C#N)c(O)[n]1,1
689,0.3811140421564758,0.0504018975816591,0.7814469626991264,0.6919804236392324,0.7225861737064105,CC(CO)Cc1ccccc1,1
1130,0.0327473084708986,0.0328556977539395,0.6939587569480274,0.0898103107020737,0.5196594845492032,CCCCCCCCCCCC,1
95,0.9952314167914528,0.2247762326119383,0.7773832130211163,0.995518198977106,0.95069397442301,C=C(Br)C(F)(F)F,0
1325,0.3848509118559828,0.321389972738002,0.806547306857757,0.843987148287606,0.952445119464084,CCCCCOP(=O)(OCCCCC)OCCCCC,0
1205,0.0373992653938999,0.037523052042367,0.712286280751587,0.0898506991388297,0.5270414251583145,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1555,0.381120469690634,0.0505899254229323,0.7862437289998444,0.6919973095057732,0.7264108024410071,CCc1cccc(O)c1,1
1428,0.5607952427497365,0.2049600258040692,0.8480655131707899,0.6957023862626148,0.7665562105387899,CCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)cc(Cl)c2[s]1,0
982,0.3832929918421741,0.0314277190852346,0.6797461866305622,0.8442387207725695,0.7179508187642851,CCCC(C)=O,1
504,0.3832931882528063,0.0443342422673663,0.7147274373120511,0.8442388305143764,0.72426735063111,CC(C)=CC(C)=O,1
2552,0.5378321697046999,0.051510991679282,0.8252681738598681,0.9946942690652472,0.7519785840696531,Nc1ccc(cc1C#N)[N+]([O-])=O,0
970,0.3817134777947046,0.0351269780166619,0.8427688819076388,0.6919803068833505,0.9501952131746316,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
532,0.5679871726158052,0.0555345699253909,0.862358988381648,0.8444049597896295,0.7626189060388079,CC(C)C(C(=O)OCc1ccccc1)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC,0
412,0.3811214239963338,0.0541322097663661,0.8900621911429829,0.6919975913709092,0.95151165646233,CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
279,0.560785398718934,0.2247739335888335,0.8577184816201677,0.99469486979432,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
1451,0.529021974621315,0.020639791171404,0.6189721174939864,0.1646786519289818,0.5076207192431794,CCNCC,1
2597,0.3846207055178445,0.0517682350882894,0.8481917916015103,0.8444041101331909,0.7618158540173707,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,1
1961,0.5318498316304523,0.0433271462075336,0.8560366301688889,0.8444068112155547,0.760811104793087,Cc1c[n](C2CC(O)C(CO)O2)c(=O)[nH]c1=O,1
3105,0.5607782306083218,0.0870474243031765,0.8632036724854826,0.9946945582770064,0.7715363754572208,[O-][N+](=O)c1cc(Cl)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
2458,0.995232201157212,0.2080472368457558,0.8662089405459653,0.9955196211133536,0.9557418396936476,NS(=O)(=O)c1ccccc1C(F)(F)F,0
1397,0.5290218618884621,0.0258101566026903,0.6603220506568479,0.1646342524756036,0.5146261173731113,CCCNCCC,1
1101,0.3843660108618283,0.0413490786824879,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
2471,0.5286361645777276,0.2249861706514324,0.8776494778663999,0.3895375333176459,0.7764223531723204,Nc1c(Br)c2Cc3ccccc3-c2cc1Br,0
2509,0.5288126992375011,0.208197293317167,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
3173,0.5629016160474967,0.0507690734748206,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
1807,0.5320765572027573,0.0494253153551841,0.827297403983008,0.8442396054656689,0.7318853541478173,COc1cc([n]c(NC(=O)Oc2ccccc2)[n]1)OC,0
1066,0.3843589829767757,0.0390010007714052,0.8157777659655361,0.8444032311370717,0.746853479066317,CCCCCC1C(CCC1=O)CC(=O)OC,1
3112,0.5378235641813611,0.050127306360759,0.8326644352332412,0.9946943786599312,0.7577989393072732,[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
2858,0.3815152431839204,0.024953277772653,0.6903736904571114,0.6923047623528821,0.7151786055267784,OC(CO)CO,1
1026,0.3846201281142103,0.0357649861703297,0.7613005300571224,0.8444043427467993,0.7195789698508229,CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC,1
717,0.381116019623136,0.0389832112463237,0.6603220506568478,0.6919661681016261,0.714319065306224,CC(O)C=C,1
2024,0.3813508756799946,0.0508739724586378,0.8025770095358823,0.6921713961715231,0.7510724973590708,Cc1cc(O)c(O)cc1,0
295,0.5327352631289517,0.0398966063895389,0.7447345932884527,0.8442393774148647,0.7197404599162215,CC(=O)OC(C=C)C#N,0
2836,0.3842359005977172,0.0885192215629318,0.8284886942854307,0.8442423290730341,0.7661056714446693,OC(=O)c1cccc(Cl)c1Cl,0
812,0.3836099083755142,0.0484025867601894,0.943828785328092,0.8444044965561874,0.9734420263229916,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1
1261,0.3860723391437037,0.2082012357022616,0.8553317502976007,0.8454698705901034,0.956012430650116,CCCCCCCCCCCCc1cc(cc(c1)S(O)(=O)=O)Oc1ccc(cc1)S(O)(=O)=O,0
2075,0.5297779210131592,0.0510133235214046,0.8315304356468205,0.8442393822707077,0.7569994299782152,Cc1cc(ccc1N(C)C)OC(=O)NC,1
901,0.0435768451108358,0.0437210787355013,0.6603220506568478,0.1128375251544599,0.7209754410869574,CC=C(C)C,0
2553,0.5288102797897878,0.0873974294826157,0.8462788423847414,0.3897072794042959,0.7530476010130278,Nc1ccc(cc1Cl)-c1cc(Cl)c(N)cc1,0
1456,0.5334238851046593,0.086546454936067,0.8196615718298959,0.2475794315394171,0.7314315917415921,CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1,0
156,0.2765390131676897,0.0870199925106503,0.7862437289998444,0.2437888795146217,0.726430639944748,C=Cc1cccc(Cl)c1,0
618,0.3846172829984318,0.0314574481268623,0.7532209481799723,0.8444035341435256,0.7205946960150068,CC(C)OC(=O)CCCCC(=O)OC(C)C,1
2573,0.5288109243789418,0.0508271982749318,0.8061906871995269,0.3897093159857759,0.7516790456800813,Nc1ccccc1OCCOc1ccccc1N,0
26,0.0,0.0,0.0,,0.0,C,0
2181,0.5295263370620718,0.0508781550231018,0.8351123064694372,0.84423899253968,0.759058413053177,Cc1ccccc1N(CC)C(=O)/C=C/C,0
2780,0.3847665557087505,0.3218943884588772,0.90704100409124,0.844511380935054,0.95365705754917,OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(O)=O,0
1183,0.0342510543576128,0.0343644208417209,0.7059279565365552,0.0898209759483116,0.5222897485482789,CCCCCCCCCCCCCCCCCCC,1
2565,0.528635833732781,0.0571063665072817,0.8402925854613678,0.3895379268727291,0.7654490148963703,Nc1cccc2ccccc21,0
319,0.3842545861281783,0.0503090850286068,0.772693653058011,0.8442393105409121,0.7218055022375744,CC(=O)OCCc1ccccc1,1
1373,0.5290362231048786,0.2063810904255778,0.7564972372582831,0.8442393498842444,0.7213395679068186,CCCCSC(=S)NC(=O)OCCCC,0
3024,0.3813004003793545,0.0524998263959177,0.8131426193340504,0.6921577064153009,0.7254291318325046,Oc1ccc(Cc2ccc(O)cc2)cc1,0
1628,0.5329375089358757,0.0510781725186307,0.8638757802283044,0.8445737907139967,0.7662633642820732,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
888,0.3851676247109106,0.0256722019343522,0.734546904552529,0.8442393367524159,0.7202732135713774,CC1COC(=O)O1,1
27,0.0500003797942456,0.0501658744736799,0.3573637186560255,0.4356827160462434,0.3096467702677381,C#C,0
1757,0.5290376565815937,0.0513174092087306,0.8611721934701828,0.8444055216210153,0.9495239529081946,COCCCOc1cc(ccc1OC)C(O)C(CC(NC(=O)OC(C)(C)C)C1CC(C(C)C)C(=O)O1)C(C)C,0
2246,0.5302589308214913,0.0892484482877552,0.8229284651304061,0.2424252234651671,0.7554516831095168,Clc1[n]c(Cl)c(Cl)cc1Cl,0
583,0.3848571871148238,0.3213911708370574,0.837729631905565,0.8439874050748883,0.9524566344181477,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,0
2167,0.0546114663531536,0.0547922231224958,0.8462503648124678,0.1291645396327337,0.7637326342188335,Cc1cccc(Cc2ccccc2)c1Cc1ccccc1,0
2799,0.5297253739374446,0.0257257728172027,0.7899555911207397,0.8447405432443165,0.7220846832083354,OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
1492,0.530254018482645,0.0473438678628964,0.826598037186054,0.8444036348876989,0.7443401104953979,CCOC(=O)c1cc(cc[n]1)C(=O)OCC,1
1991,0.3855056268822157,0.2079043355831505,0.8449641442865439,0.8451420516936674,0.955645878717258,Cc1cc(C)c(cc1)S(O)(=O)=O,0
1874,0.5378161456843094,0.0497061936983815,0.8177359608420413,0.9946941744371548,0.7574434716837215,COc1ccccc1[N+]([O-])=O,0
196,0.3843478594468639,0.0425903942313939,0.7481381813332817,0.8442393688253742,0.739482362756784,CC(=C)C(=O)OCCOCCOCCOCC,1
2107,0.3811207765317137,0.0522883704543494,0.8460879048968516,0.6919973721954792,0.9507387802477152,Cc1ccc(O)c(c1)C(C)(C)C,0
1458,0.5334209039244886,0.2019479189966632,0.8321707900222195,0.2475730185857433,0.9495181416965982,CCNc1[n]c(NC(C)(C)C)[n]c([n]1)SC,0
2646,0.5305313877481623,0.0870468508944526,0.8805661655258977,0.8444042194762691,0.7755254212910319,O=C1N=C(C2C1=C(NC2=O)c1ccc(cc1)-c1ccccc1)c1ccc(Cl)cc1,0
712,0.5327348360558348,0.0327748639382887,0.6603220506568478,0.6957117821907562,0.7143832997425799,CC(O)C#N,1
2057,0.3842348987204635,0.0514678510555042,0.8015088924068288,0.8442423051795029,0.7415013020806622,Cc1cc(ccc1)C(O)=O,1
2325,0.5333370642600794,0.0632131748192027,0.8693578318915325,0.8447437761011416,0.9502134288060212,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
22,0.0962963283874107,0.2259690826326498,0.8730520833633124,0.1176466035281283,0.775570417048077,Brc1ccc(-c2ccc(Br)c(Br)c2Br)c(Br)c1Br,0
2796,0.3845788286956852,0.2016677263490529,0.7147274373120511,0.8444077642721468,0.7183237093674038,OC(=O)CCSCCC(O)=O,1
956,0.3820227183521805,0.0359429313664712,0.8229284651304067,0.6924589663838134,0.9505343132782408,CCC(COCC(CO)(CO)CC)(CO)CO,0
1287,0.3842534219586428,0.0387701504557632,0.7202008440391837,0.8442392281421767,0.7188605770942512,CCCCCCCCOC(=O)C=C,1
1366,0.532263143928819,0.0631202729108724,0.9302952346475838,0.8445708654632016,0.7988889879335961,CCCCOCC[n]1c(=N)c2c(c1=O)c(N)c1c(c(=O)c3ccccc3c1=O)c2N,0
2048,0.5607748351810198,0.2079086750914963,0.8832034396311501,0.8452684488761661,0.9556522930684522,Cc1cc(c(cc1Cl)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
1028,0.3842554603443888,0.0354476307572672,0.7593183100262778,0.84423954696734,0.7189697177873096,CCCCC(COC(=O)CCCCCCCCCCCCCCC)CC,1
2210,0.2778231209551403,0.2247643087722476,0.6189721174939861,0.0116736114174017,0.7133708240361367,ClC(Cl)Br,1
325,0.384993116701072,0.0605345481382545,0.9050699933257392,0.8445691347120783,0.7841689966549099,CC(=O)Oc1c2c(cccc2cc2cccc(OC(C)=O)c21)OC(C)=O,0
2724,0.5298155421417041,0.3215233188352588,0.8460693313673516,0.8439865677779326,0.953581134907436,O=P1(NCCCO1)N(CCCl)CCCl,0
2601,0.3842541647081297,0.0513886243687922,0.8031629137556184,0.8442393034397904,0.7412309574321468,O=C(OCc1ccccc1)c1ccccc1,1
2702,0.3833750721860247,0.0507837811390721,0.8260070933773529,0.8443212640178124,0.7518160467114471,O=Cc1cc2OCOc2cc1,1
219,0.5611343673661486,0.0874780830299348,0.8551200637935688,0.844736640012371,0.7543688602732462,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
669,0.3833014576585114,0.0351952059246599,0.7644923682097027,0.8443213517862675,0.9495121809563414,CC(CC=O)CCCC(C)(C)O,1
765,0.3811162107479227,0.0437348980866583,0.8862432765949236,0.6919662064984985,0.9733057141862298,CC1(C)C2CC(O)C1(C)CC2,1
1049,0.9947892303883624,0.0564010747402666,0.8685724101916202,0.9951715538622208,0.764640213337663,CCCCC1COC(OC1)c1ccc(cc1)-c1cc(F)c(cc1)-c1cc(F)c(F)c(F)c1,0
519,0.3811187390578756,0.0537540737366865,0.7773832130211161,0.6919599669702322,0.9497563879800204,CC(C)=CCCC(C)(O)C#C,1
1608,0.5301149331770296,0.0556429551513776,0.916273859392416,0.8442398133201245,0.9537528923431584,CN(C)c1cc2C(=O)OC(c2cc1)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0
2556,0.5288399755713322,0.0670065967597825,0.958310447427728,0.8444047107129469,0.7960808605952243,Nc1ccc2c(-c3ccc4c5c3c(ccc5c3ccc5c6c3c4ccc6-c3ccccc3C5=O)C2=O)c1N,0
2974,0.5323208723742949,0.2048366725472572,0.7838869961866185,0.6920326095701745,0.752367261005993,O[n]1ccccc1=S,1
1658,0.5298049519840662,0.014032178736663,0.6903736904571112,0.8442388409330603,0.7188092920536299,CNC(=O)NC,0
1154,0.5295247283356672,0.0337102105254173,0.7799621913178424,0.8442393836032402,0.7385481109483065,CCCCCCCCCCCCCC(=O)N(CCO)CCO,1
129,0.3842534898013241,0.0381911502399545,0.7778144405082665,0.8442391823507749,0.7189635634211772,C=CCOC(=O)CCC1CCCCC1,1
150,0.0526163216881221,0.0527904747910888,0.7939132672310636,0.2440086245183779,0.7268413586559981,C=Cc1cc(ccc1)C=C,0
2810,0.3842364945049432,0.0889113846957287,0.8463444951107187,0.8442423569647712,0.7728907706129733,OC(=O)c1c(Cl)c(Cl)ccc1Cl,0
154,0.0525427684561055,0.0527166781075505,0.7913175377868524,0.2440081667925693,0.7235728760472193,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
168,0.5290327813360123,0.0426557295980159,0.7564972372582828,0.8442388328452743,0.7396050695876014,CC(=C)C(=O)NC(C)C,0
732,0.3842754620561979,0.0386998947452651,0.7274668836213798,0.8442392422820864,0.7189291050594827,CC(O)COC(=O)C=C,1
1274,0.5358987510759285,0.051669058730433,0.8206468073640065,0.8446535959949093,0.7514589003482166,CCCCCCCCCCc1ccc(O)c(CN=O)c1,1
2029,0.3811205293480686,0.2019625704882122,0.8102092561173377,0.69199734192318,0.7514238036608132,Cc1cc(O)ccc1SC,0
1489,0.3842786016339485,0.0864991478573116,0.6797461866305622,0.8442390063111558,0.7179508187642848,CCOC(=O)Cl,1
1118,0.3832934358294149,0.0331020857708219,0.7059279565365553,0.8442388753524832,0.7179534212249863,CCCCCCCCC(C)=O,1
1801,0.5327455042679037,0.0877467178133436,0.8400404494886825,0.8442391981628845,0.7558888764404135,COc1cc(NC(=O)CC#N)c(Cl)cc1Cl,0
1990,0.5607735742692905,0.0575669506770369,0.8626532496767875,0.6919977992828894,0.7715143978854943,Cc1cc(C)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
2607,0.383579305326641,0.0559309324193406,0.8517404345641983,0.8444045702632599,0.7515476675638285,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
743,0.5329451712842919,0.0529642974589163,0.8382103354180609,0.695884416795681,0.748563479693154,CC(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,0
1316,0.2757877947017388,0.6264864298915909,0.806547306857757,0.0900595787646195,0.9499674217448448,CCCCCC[Si](Cl)(CCCCCC)CCCCCC,0
1720,0.5286366869289498,0.0518257543646524,0.8394460542731342,0.8444036027259212,0.7578323384395932,COC(=O)c1cc(N)c(cc1)C(=O)OC,0
267,0.5297502991144349,0.0517009993391415,0.8874406085812527,0.844403346302828,0.7602596451161937,CC(=O)N1CC(=O)N2CCc3ccccc3C2C1,0
2769,0.3847313654947157,0.025191628273406,0.7147274373120511,0.844430532215273,0.7390772886426099,OC(=O)C(O)=O,0
2453,0.5460453533203236,0.2047467716337323,0.6603220506568478,0.390058388059867,0.7179396955436558,NNC(N)=S,0
967,0.3811161456904246,0.0504000136446913,0.7913175377868524,0.6919662307844854,0.7396144323292853,CCC(O)c1ccccc1,1
2139,0.3831936555970303,0.204642570657741,0.799089567606983,0.844006471483026,0.7409308013048543,Cc1ccc(cc1)S(O)=O,1
1180,0.3843662485423422,0.035263790465058,0.8375331943641291,0.8442401028305422,0.7498787815583757,CCCCCCCCCCCCCCCCCC(=O)OCC1OCC(O)C(O)C1O,1
2475,0.5286360022625853,0.0884153694364304,0.824527572575494,0.3895370003759862,0.763548499036455,Nc1c(Cl)cc(Cl)cc1Cl,0
2880,0.3823164085719734,0.0346216652890461,0.8229284651304067,0.6927774612642953,0.9505343132782408,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
2649,0.5297261305488523,0.0529126475248674,0.8963825732997043,0.84440403912785,0.9537058373199616,O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1,0
1236,0.3973954144599068,0.0356042276068614,0.7521657948773293,0.8444053702742793,0.7194607294619904,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,1
1760,0.3842843277239103,0.0230611365035252,0.6968077282377033,0.844239185733296,0.7179520830122254,COCCOC(C)=O,1
48,0.3842341251965959,0.0405576741249443,0.6797461866305622,0.8442422078030236,0.7180221059154657,C/C=C/C(O)=O,1
2261,0.2769300630058406,0.0883916449267413,0.799089567606983,0.1137290961353721,0.7306881852934718,Clc1cc(Cl)cc(Cl)c1,0
2413,0.5327476381282952,0.0391137390289206,0.7683496833734405,0.6957013504586633,0.9500936186145152,NC1(CC1)C#N,1
2168,0.528635698660795,0.0519643571803732,0.8090074830168518,0.389537667832009,0.7630870132144988,Cc1cccc(N)c1C,0
1091,0.5327359465920045,0.2249866228247246,0.8424737912872179,0.8442395341752118,0.763955587214113,CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N,1
2423,0.5286331590060511,0.0263906983299672,0.6797461866305622,0.8442421519803776,0.7179508187642851,NCCC(O)=O,1
2508,0.5288126992375011,0.208197293317167,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
2238,0.382506196866812,0.0865992305633827,0.6797461866305619,0.3154630740427012,0.5174982171112961,ClCCOCOCCCl,1
2042,0.5607746215758453,0.2079081753741399,0.8820194113093708,0.8452683555218636,0.9556516758977364,Cc1cc(c(cc1)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
2063,0.3848588799452872,0.3213911979294538,0.853166353942037,0.8439873947352687,0.9524619428091864,Cc1cc(ccc1)OP(=O)(Oc1cc(C)ccc1)Oc1cc(C)ccc1,0
2443,0.5291018989638356,0.0501809486379559,0.7707046681041195,0.3894782987481703,0.7217564301055625,NCCNCc1ccccc1,0
845,0.5607818068316628,0.0505966532879872,0.8432865035690159,0.8442391497928345,0.7563664960942945,CC1=NN(C(=O)C1/N=N/c1ccccc1)c1ccccc1,0
1318,0.5327355908515137,0.0548311558224485,0.8328070186902354,0.695702231998788,0.742637301233415,CCCCCCc1ccc(cc1)-c1ccc(cc1)C#N,0
3004,0.3833280081229748,0.0529237344395752,0.8445781776555259,0.8442392248555428,0.7600689632723784,Oc1cc(O)c(cc1)C(=O)c1ccccc1,0
2919,0.3846972403070419,0.0514713484243801,0.8235950036987747,0.8444042832466525,0.7425554613872042,OCCOC(=O)c1ccc(cc1)C(=O)OCCO,1
2988,0.3856596073724483,0.2079068244174345,0.9157467436360917,0.8452674802694775,0.9556521996851726,Oc1c(cc2c(C(=O)c3ccccc3C2=O)c1O)S(O)(=O)=O,0
539,0.53025495847261,0.0310523448272868,0.7840535964297177,0.8444039838827497,0.7367186808950034,CC(C)C(NC(N)=O)NC(N)=O,1
1888,0.3832852602197816,0.2019251375093065,0.6439471700538358,0.8443210178956702,0.5131972991229187,CSCCC=O,1
2871,0.3880609632213039,0.0392107529356031,0.8937571944032263,0.6952041590227911,0.7619973318350703,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
164,0.532735370757127,0.0308119490422055,0.5053886176234343,0.6957023422718391,0.4960375935906971,CC#N,1
2592,0.5300800455241355,0.0528729432028052,0.8260377968665717,0.8444045266862847,0.7269008372756587,O=C(Nc1ccc(Cc2ccc(cc2)NC(=O)NC2CCCCC2)cc1)NC1CCCCC1,0
1499,0.3842744933249671,0.0506696567906814,0.8171609956817487,0.8442392976560942,0.757316187575405,CCOC(=O)c1ccccc1O,1
1515,0.3821875729989288,0.328520512029303,0.7773832130211159,0.3149202823113075,0.9522195428062964,CCOP(=S)(Cl)OCC,0
574,0.5292106350745742,0.0510868717806822,0.8162070074624554,0.1658441915183806,0.7253801753242284,CC(C)CCC(C)Nc1ccc(cc1)Nc1ccccc1,0
52,0.5327346090902036,0.0411296359940169,0.6439471700538358,0.6957014354959882,0.5287284734822,C/C=C/CC#N,1
710,0.3846378387064098,0.3228938129079811,0.875358763290788,0.8441558801041671,0.9826527391583488,CC(O)(P(O)(O)=O)P(O)(O)=O,1
2164,0.3811142451812932,0.0516073739661842,0.8166825664553278,0.6919805016547148,0.949743615364734,Cc1cccc(CC(C)(C)CO)c1,0
528,0.38461838477467,0.0378829847225429,0.8439572762598451,0.844403787249228,0.950916269009608,CC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C,0
1544,0.5331444987043579,0.2078759887462138,0.8548357515195292,0.8451379765706368,0.9558421690865466,CCc1[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c(CC)[n]1,0
1973,0.5607809924360097,0.2247769787285908,0.8564293700734652,0.845138884729278,0.9544743719957438,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CC)CC)c(Br)c1,0
2626,0.3834314401211736,0.0323412111071553,0.8152917701745143,0.8442386526848282,0.7387271021097602,O=C1CCC2COC1O2,1
173,0.3842548916329895,0.0426128744073827,0.7878882000491212,0.8442391016331943,0.9495167296661448,CC(=C)C(=O)OC(C)(C)C,0
2884,0.3842655963056147,0.0221452928255656,0.6603220506568478,0.8442422557481619,0.7179396955436558,OCC(O)=O,1
96,0.0933836872649211,0.2247772661363093,0.7840535964297177,0.2422771790923348,0.7408386996901534,C=C(Br)c1ccccc1,0
489,0.3813007394335068,0.0534500407490413,0.8647738666333158,0.6921578709260359,0.952109347619716,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0
1846,0.5290351963841857,0.0576950419579914,0.8623414678403097,0.8442394259617745,0.7605440114976385,COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O,0
1393,0.5295137809740154,0.0269752420049125,0.7412843120626684,0.0948151202848844,0.7161011243850195,CCCN(CCC)CCC,0
2754,0.3845787692405582,0.0407243554576052,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C/C(O)=O,1
2487,0.5288162846799644,0.2082075986743273,0.9403504922848636,0.8458559613998629,0.9560630932139296,Nc1c2c(c(cc1S(O)(=O)=O)-c1cc(c(N)c3c1C(=O)c1ccccc1C3=O)S(O)(=O)=O)C(=O)c1ccccc1C2=O,0
1564,0.5303149675073504,0.0471577882166608,0.7969249687611881,0.8442389004305397,0.7412521988938409,CN(C)/C=C/C(=O)c1ccc[n]c1,1
843,0.383292466528379,0.0465360527573463,0.8192404277822304,0.8442387455849834,0.7420859525072334,CC1=CCC(CC1=O)C(C)=C,1
485,0.3818561266959261,0.2262001188716293,0.8883718900213708,0.3148238520143225,0.9522377688611064,CC(C)(c1cc(Br)c(OCC(C)(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(C)(Br)CBr)c(Br)c1,0
501,0.5306859389444307,0.0370075166464923,0.8028501144344312,0.2443937874918134,0.7188114704289946,CC(C)/C=N/CC1CC(C/N=C/C(C)C)CCC1,0
420,0.5631405742426434,0.0870407306738352,0.890281467210085,0.6919978844140903,0.9511129443467377,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
1225,0.3862025414143821,0.2073684362623516,0.7580828360633696,0.8451431844678379,0.9544663393587992,CCCCCCCCCCCCCCCCCCOS(O)(=O)=O,1
172,0.3849827898724305,0.0433207141976796,0.7773832130211165,0.844403938839132,0.7411404652717045,CC(=C)C(=O)OC(=O)C(C)=C,1
1298,0.3845606816969016,0.9994478671325996,0.8394167272197236,0.8444042051151488,0.9502044091578924,CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C=CC(=O)O1,0
1627,0.9960615356599454,0.2078615205646659,0.9300337203925138,0.996309732159116,0.9896440756330476,CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2567,0.5286359379918513,0.0539234080051192,0.8314163668286864,0.3895380869677723,0.7577318181042803,Nc1ccccc1-c1ccccc1,0
49,0.0445529138750535,0.0447003781589208,0.6939587569480274,0.2437819039477656,0.5366578414436334,C/C=C/C/C=C/C/C=C/CC=C,0
1012,0.5290224757383615,0.0347667871597149,0.7600258115027633,0.1646321699342781,0.7165171362186488,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
604,0.384235577623663,0.0517349487913567,0.8212677184919819,0.8442424212251642,0.7476396330975627,CC(C)Cc1ccc(cc1)C(C)C(O)=O,0
2047,0.5381185364462344,0.0510024567182988,0.8402925854613672,0.9948527687585996,0.7618477803526477,Cc1cc(c(cc1)[N+]([O-])=O)[N+]([O-])=O,0
999,0.5327350934860648,0.0507946688966413,0.8026895344870965,0.6957016499217779,0.7399994753749394,CCCCC(C#N)c1ccccc1,0
2807,0.384235361949524,0.0575270498260357,0.8489575585900994,0.8442424116755696,0.7656586452668407,OC(=O)Cc1cccc2ccccc21,0
2644,0.5304987577521314,0.0535706300925873,0.88750956533654,0.8445680427020752,0.7691791818852827,O=C1Cc2ccccc2N=C1C1C(=O)c2ccccc2C1=O,0
460,0.3846191554663898,0.0356905358104578,0.797028632813991,0.8444040945152975,0.9497420884371264,CC(C)(COC(=O)CCCCCCC)COC(=O)CCCCCCC,1
1797,0.5607899666925467,0.0528524637005695,0.8685941786241066,0.9948548823186872,0.7606806345940771,COc1cc(/N=N/c2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(cc1N(Cc1ccccc1)CCOC(C)=O)NC(C)=O,0
1557,0.0548375694183491,0.0550190745590955,0.8520430895638244,0.1266113313693808,0.7639680904971551,CCc1ccccc1-c1ccccc1CC,0
2632,0.5290316863463129,0.030940241594331,0.7263423401723682,0.8442387456348741,0.7188327996151952,O=C1CCCCCN1,1
779,0.5292133685976728,0.0387169791681935,0.8623946968262023,0.8444047022435099,0.9518708488047302,CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,0
2611,0.5305302021659486,0.0527580780755817,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
2572,0.5286358362605501,0.0497748616157494,0.7838869961866185,0.6919972658163076,0.7506133532833198,Nc1ccccc1O,0
2258,0.2769883431659399,0.0888615474790155,0.8025770095358823,0.1177400482943261,0.7510724973590708,Clc1cc(Cl)c(Cl)cc1,0
2343,0.5328130363590646,0.0332737231738393,0.7451188069889599,0.6957015910753681,0.7217795998213172,N#CCC[n]1c[n]cc1,0
1396,0.53812772331078,0.2080489541933012,0.885926431809889,0.9948538817018378,0.955621455791494,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O,0
1891,0.3811204417446761,0.2019618190773229,0.7840535964297174,0.6919973039045301,0.7231588383561469,CSc1ccc(O)cc1,0
2540,0.5286365148779573,0.2079056699998266,0.8772650892880871,0.8451423047643183,0.9556494087965912,Nc1ccc(c2ccccc21)S(O)(=O)=O,0
116,0.9960581105835296,0.0396166024686528,0.9083861868012006,0.9963036010847086,0.9862207171512414,C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2372,0.5317694850081605,0.0505527127943504,0.7990895676069828,0.3895491885957244,0.7271255750723792,N/C(/Nc1ccccc1)=N\c1ccccc1,0
2965,0.3855059805758403,0.2079037450724032,0.826037796866572,0.8451419811358112,0.9556164404839568,OS(=O)(=O)c1ccc(Cl)cc1,1
1032,0.384254246885404,0.0504288284376442,0.7998001722274342,0.8442393173455582,0.7412227525363584,CCCCC(COC(=O)c1ccccc1)CC,1
2877,0.3812910009995423,0.0537151853788959,0.6439471700538358,0.6921394901316278,0.5511783810355277,OCC#CCO,1
661,0.0545910635763762,0.0547717528152064,0.8541473284427609,0.1291184045139366,0.7527727886389876,CC(CC(c1cc(C)c(C)cc1)c1ccccc1)c1ccccc1,0
673,0.0440393632405451,0.0441851277393745,0.7259637078370497,0.2437773054125847,0.7210436178160268,CC(CCC=C(C)C)C=C,1
1534,0.5292370019643631,0.0515350076159821,0.8317431720205405,0.8444266791662627,0.7524695896385303,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,0
2648,0.5305307151191498,0.0535995563617817,0.8712090083625053,0.8444037486445806,0.7754550894192158,O=C1N=C(C2C1=C(NC2=O)c1ccccc1)c1ccccc1,0
1390,0.0501801932195089,0.0503462830577254,0.769883421482443,0.1280808818969583,0.7217558451622484,CCCCc1ccccc1,0
822,0.3833091732482887,0.049974902822493,0.9256341363851552,0.8442392954105513,0.9527364835206654,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2O,0
2411,0.5293917773956127,0.2047516955971103,0.6189721174939861,0.3904716796155145,0.7170600778181059,NC(N)=S,0
1357,0.3842538613877249,0.0275592719933248,0.6968077282377033,0.8442391673025151,0.7179520830122254,CCCCOC(C)=O,1
571,0.3825963966434096,0.0334269860075923,0.8201506126754956,0.6919804985396821,0.9499756704386408,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
2302,0.9955797272686726,0.0875656336481096,0.8607298138312769,0.9958533110271142,0.9533425905026328,FC(F)(F)C(F)C(F)(F)Oc1cc(Cl)ccc1Cl,0
2707,0.3832856545363796,0.0502803640440472,0.7632499989519741,0.844321137407704,0.7217796366011149,O=Cc1ccccc1,1
234,0.3844144370754074,0.0428907779657358,0.8427688819076388,0.8445678178746683,0.7541686687434775,CC(=O)C1C(=O)C=C(C)OC1=O,1
838,0.5289404489622109,0.2073355417577189,0.8315304356468202,0.8451933264537321,0.9546938432852664,CC1=CC(=O)NS(=O)(=O)O1,0
2193,0.3855053891704094,0.2079040446968153,0.8368910089651849,0.8451419884546276,0.9556453654337792,Cc1ccccc1S(O)(=O)=O,0
2396,0.528644754291729,0.0506829110111463,0.8102092561173374,0.8442396027513179,0.7571942322242586,NC(=O)c1ccccc1O,1
624,0.3842546676483893,0.0265362869757128,0.7147274373120511,0.844239138569477,0.7192147827242851,CC(C)OC(C)=O,1
1152,0.38111516989431,0.0360368067303609,0.7480688492324744,0.691980914197804,0.7160983080318228,CCCCCCCCCCCCC(CO)CCCCCCCCCC,1
1343,0.5290219787192343,0.028448458641785,0.6797461866305619,0.1646336952200425,0.5174982171112961,CCCCNCCCC,1
1706,0.3842925732012365,0.0390174989076253,0.7202008440391835,0.8442391558771911,0.7188236372806742,COC(=O)CCCCCCCC=C,1
2635,0.5297344995793778,0.0517037042012345,0.8538914359769764,0.8447329470599607,0.7547889205087106,O=C1CCCCCN1C(=O)c1cc(ccc1)C(=O)N1CCCCCC1=O,1
802,0.383573717835969,0.0559260592993984,0.9045830861367106,0.8444045536114329,0.9538173832186057,CC1(CC(C)(C)c2cc(ccc12)C(=O)C(C)(C)O)c1ccc(cc1)C(=O)C(C)(C)O,0
2802,0.3842755155802857,0.087729777939613,0.8151444846271709,0.8442423818793434,0.7514416400813657,OC(=O)COc1ccc(Cl)cc1Cl,0
745,0.3811209990669439,0.0527952156109445,0.8299067661050433,0.6919975669665452,0.7484997459648963,CC(c1ccccc1)c1ccc(O)cc1,0
2303,0.9972027140914624,0.0389357689692128,1.0,0.9973768213728568,1.0,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
928,0.2765278330657521,0.086540507169197,0.6603220506568478,0.0899575760282318,0.7142801443688657,CCC(C)Cl,1
465,0.5307242831343042,0.0521992484983211,0.8611946555319876,0.8446389750308123,0.9513303132451978,CC(C)(N=C=O)c1cc(ccc1)C(C)(C)N=C=O,0
488,0.3834491621097209,0.3191068796958058,0.8971021101364355,0.3162026938083817,0.9535586243704556,CC(C)(c1cc(ccc1OP1OCC2(COP(Oc3ccc(cc3C(C)(C)c3ccccc3)C(C)(C)c3ccccc3)OC2)CO1)C(C)(C)c1ccccc1)c1ccccc1,0
2197,0.2767202358987766,0.087188250301951,0.6189721174939864,0.1183839246364394,0.5269177444671713,Cl/C=C\CCl,0
2829,0.3845797884873438,0.0514427601301324,0.8142223601261476,0.8444079249964322,0.742173839281851,OC(=O)c1ccc(cc1)C(O)=O,1
423,0.5331264592197371,0.2019395187419284,0.8837580973582965,0.6919984518296254,0.95116121691045,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)Nc1[n]c([n]c([n]1)SCCCCCCCC)SCCCCCCCC,0
3009,0.5333990344677972,0.0577192125033225,0.8722801650186389,0.8444081178628022,0.7607071146236508,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
130,0.3857462250600942,0.038416938607003,0.7367048952857869,0.8444043743825014,0.7192399318020656,C=CCOC(=O)OCCOCCOC(=O)OCC=C,1
2743,0.530455532601183,0.0874302114588911,0.909751234975434,0.8444053967729401,0.7801426214075562,O=c1c2cc(Cl)ccc2[nH]c2cc3c(cc12)[nH]c1ccc(Cl)cc1c3=O,0
1561,0.2765162798168479,0.0862066377797459,0.3573637186560255,0.0886408593721077,0.2623724541963277,CCl,0
865,0.3842765263094359,0.0508005350456756,0.8486218794687038,0.8442395193793366,0.9497505234536372,CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O,0
1320,0.5286328462582146,0.0291016565678052,0.6439471700538358,0.3894777451017596,0.5120321964178712,CCCCCN,1
3042,0.3813012526736159,0.053555171066303,0.8890212828132733,0.6921580791366956,0.9525532156003944,Oc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1,0
1105,0.3849864276622736,0.0413600612828826,0.7872657326127512,0.8444047029712498,0.7390755633464867,CCCCCCCC/C=C/CCCCCCCCC1CC(=O)OC1=O,0
2224,0.2765272355393535,0.0865207369511252,0.7508222412764073,0.0390264353211626,0.7152030705211436,ClC1CCCCC1,0
2850,0.3818816184939138,0.0303277437159759,0.7822338223275417,0.6926212375636998,0.7451489650741233,OC(C(O)CO)C(O)CO,1
261,0.3833207969749943,0.028243956260759,0.6603220506568478,0.8442388464757606,0.7179396955436564,CC(=O)CO,1
3128,0.5378158539636821,0.087012936615856,0.7990895676069827,0.9946941350420276,0.7409308013048537,[O-][N+](=O)c1ccc(Cl)cc1,0
3063,0.5302574199601398,0.0443626107989058,0.7508222412764073,0.6919975328189178,0.7209092310151618,Oc1cccc[n]1,0
3152,0.5302537595505958,0.2049386162989478,0.8069492529514048,0.2432223687572051,0.7539294870290607,c1[n]c2ccccc2[s]1,0
1881,0.5290287755579572,0.2079735585739988,0.9103250646592814,0.8452634418963154,0.9544751383751308,CS(=O)(=O)Oc1ccc(cc1)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0
553,0.0518723943912773,0.0520440851927559,0.8530955179539385,0.1254833198299419,0.7590109140106833,CC(C)C1CCCc2ccccc21,0
1416,0.529524540555987,0.2016918999534357,0.8185875717622823,0.8442387689356485,0.746681177259767,CCN(C1CCCCC1)C(=O)SCC,0
398,0.0318173604623901,0.2006707690758077,0.7147274373120511,0.093253047421494,0.9492832493463867,CC(C)(C)S,0
2500,0.5286363286717428,0.0875935623442598,0.8408783959270645,0.8442423842967766,0.7665254637993073,Nc1cc(Cl)cc(C(O)=O)c1Cl,0
1103,0.3843014061703891,0.0412309534070975,0.746065640071159,0.8442397971975049,0.718934508225493,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO,1
926,0.3811135998917234,0.0316375943334283,0.6903736904571112,0.6919802089984471,0.7151786055267791,CCC(C)CO,1
1486,0.3842754116821489,0.0537427808662826,0.8813304153451473,0.8442395896508752,0.9511526467135636,CCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1112,0.5286335828466049,0.0411642432661829,0.7059279565365552,0.3894787352132307,0.5328306999038244,CCCCCCCC/C=C\CCCCCCCCN,0
1326,0.3834883245458007,0.0554767050035912,0.8973032739970711,0.844403456082734,0.7702370985166704,CCCCCc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
2628,0.3832919211797816,0.0342558532448179,0.7508222412764073,0.8442385651135349,0.718832652129597,O=C1CCCCC1,1
2545,0.5288101509105481,0.0509761737073129,0.81314261933405,0.3897086852804006,0.7254291318325059,Nc1ccc(cc1)Oc1ccc(N)cc1,0
3189,0.0520618923633009,0.9995141988564576,0.915406038719166,0.1306516538552941,0.954851622848938,c1ccccc1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
815,0.3849844874340347,0.0476036757530657,0.9389323684109536,0.8444042046177951,0.9528723126722954,CC12CCC(C=C1)(C1C2C(=O)OC1=O)C(C)C,0
824,0.3833093813309007,0.0542865004574102,0.9338518563871004,0.8442393179258632,0.9729226494676476,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(O)C#C,0
1758,0.3818555626489894,0.0181897208873607,0.6189721174939864,0.6919802114613633,0.5076207192431794,COCCO,1
934,0.5536971292598682,0.0511923293017835,0.860415526186046,0.8442410391225326,0.7701081197442613,CCC(C)[n]1[n]c[n](c1=O)-c1ccc(cc1)N1CCN(CC1)c1ccc(O)cc1,0
840,0.5290263158430073,0.0527151787059592,0.8676734066548076,0.1648960913663703,0.9497710953489262,CC1=CC(C)(C)Nc2ccccc12,0
1415,0.529717844894499,0.0196913628505134,0.6603220506568478,0.1109373442801772,0.7142801443688657,CCN(C)C,1
2291,0.9942763920033236,0.0898483138470161,0.6189721174939861,0.9946764104199812,0.7133708240361367,FC(Cl)Cl,0
811,0.3833821190873867,0.0515180139637718,0.9151558011142584,0.8442390907465092,0.9523737171140566,CC12CC=C3C(CCC4CC5(CCC=43)OCCO5)C1CCC2=O,0
1466,0.384615261524448,0.0407250250545982,0.7451323684128511,0.8444034102328031,0.7197317470226747,CCOC(=O)/C=C/C(=O)OCC,1
1093,0.5327354186204749,0.0412159024409681,0.7059279565365552,0.6957019715713365,0.5328618247704143,CCCCCCCC/C=C/CCCCCCCC#N,1
1769,0.530254172540737,0.0483534384245403,0.8443131326720458,0.8444081837396016,0.7618585219226671,COCc1cc(c([n]c1)C(O)=O)C(O)=O,0
2176,0.0514215653101062,0.051591763926639,0.7838869961866185,0.1257654366194906,0.7506133532833198,Cc1ccccc1C,0
1190,0.3842588230978765,0.0385039217253071,0.7355142966701167,0.8442401700057083,0.7188511270547994,CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC,1
62,0.0522653206908465,0.0524383120266916,0.8390687943663061,0.1218215107497192,0.741377358257519,C1C=CCCC1c1ccc(cc1)C1CCCC=C1,0
2430,0.5288058114230547,0.0313311751762089,0.6857759541504093,0.3896436458351594,0.5183852403499001,NCCCCCCCCN,1
2795,0.3842339351269452,0.2006381036180638,0.6797461866305621,0.8442421245440821,0.7179508187642842,OC(=O)CCS,1
2387,0.52864435373789,0.0863647732428802,0.6603220506568478,0.8442392564637791,0.7179396955436564,NC(=O)CCl,1
185,0.3846162238419408,0.0432517256529605,0.7544172279371322,0.8444036382569653,0.7401247699425806,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
20,0.381665738764247,0.2259223169094061,0.856319064965147,0.3147137876265617,0.7700250061240522,Brc1cc(Oc2ccc(Br)c(Br)c2Br)c(Br)c(Br)c1,0
401,0.38343885469226,0.3191021851208793,0.8927395474256953,0.3161845061149524,0.952150123099616,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
1362,0.384842413710432,0.0317829175393631,0.7452453922258329,0.8444045435499856,0.719252369462572,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,1
467,0.3812981709828582,0.0551776327805632,0.7857324789593177,0.6921192553647824,0.9500299419704946,CC(C)(O)C#CC(C)(C)O,0
328,0.3856723836115892,0.0479768407673747,0.8427688819076388,0.844405097877581,0.7689903655099403,CC(=O)c1c(O)cc(C)oc1=O,1
390,0.3971955210058975,0.0503797363416446,0.8034761174121847,0.8442392496443869,0.9495130502138373,CC(C)(C)OOC(=O)c1ccccc1,0
524,0.3832939807124469,0.0289285454177904,0.6189721174939861,0.8442388402740926,0.7170600778181059,CC(C)=O,1
2512,0.9952318472169628,0.05060977450535,0.8282572998970174,0.9955185589247776,0.9507073899850108,Nc1cc(ccc1)C(F)(F)F,0
1722,0.3846581871338101,0.0514863528482633,0.824527572575494,0.8444034935530593,0.7443310429116401,COC(=O)c1cc(ccc1)C(=O)OC,1
2639,0.3842547132295926,0.0268659308666141,0.7632499989519741,0.8442388883575538,0.718870875523354,O=C1CCO1,1
1329,0.529717854269768,0.027607586846978,0.6903736904571111,0.1107896592003705,0.714292585949547,CCCCN(C)C,1
1193,0.0349863912947507,0.0351021916473751,0.7086128450059052,0.0898272855774344,0.5234286799160841,CCCCCCCCCCCCCCCCCCCCCCC,1
2937,0.3811138328116286,0.0501484502243353,0.7632499989519741,0.6919803418303485,0.7217441517833104,OCc1ccccc1,1
513,0.0485349766608926,0.0486956210487368,0.7554383247827542,0.1099345068787797,0.7237947738992061,CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,0
1294,0.3840660860121838,0.3218687758028991,0.7578955201618133,0.8439911212783111,0.9519963405954324,CCCCCCCCP(O)(O)=O,1
1150,0.383285904947269,0.0329278199068706,0.6968077282377033,0.8443212394221311,0.5203208356546111,CCCCCCCCCCCC=O,1
36,0.3816539452861778,0.051259642942475,0.7840535964297174,0.3145525930435305,0.7222502676914105,C(OCc1ccccc1)c1ccccc1,0
374,0.3842836109064471,0.0369694945122446,0.7822064991463572,0.844239254115158,0.9495131877087514,CC(C)(C)CCCCCC(=O)OCC1CO1,0
105,0.5327345320321015,0.0407323298158811,0.5782266431315041,0.6957017977521205,0.5113228124803961,C=CC#N,1
3078,0.5296911710874386,0.2047447648850405,0.7990895676069828,0.1675068252358637,0.7244306688704346,S=C(Nc1ccccc1)Nc1ccccc1,0
209,0.3811205594334974,0.0520863277800619,0.7990895676069827,0.691997370846629,0.7409308013048537,CC(=C)c1ccc(O)cc1,0
536,0.5806506274255159,0.0511669239515865,0.8494313830260526,0.844240006064662,0.7521093240674027,CC(C)C(Cc1ccc(OC)c(c1)OCCCOC)CC(N[N+]#N)C1CC(C(C)C)C(=O)O1,0
1566,0.5328303622512212,0.0205809148846999,0.7564972372582828,0.5421612123778728,0.7384744689744823,CN(C)C(=N)N=C(N)N,0
388,0.3817323896307973,0.0319098731670229,0.7547488632744727,0.6919803297107217,0.9495113134354192,CC(C)(C)OCCO,0
1413,0.5286328160480616,0.0193035957148995,0.5053886176234343,0.3894782982166863,0.4783365852993791,CCN,1
459,0.3846169741355916,0.0433406113557274,0.8022535399315708,0.8444037103558659,0.9497410570091,CC(C)(COC(=O)C(C)=C)COC(=O)C(C)=C,1
1573,0.5332430443010931,0.0423696042790489,0.8210587461407668,0.84423909225095,0.9507086248834536,CN(C)C(=O)Nc1cc(o[n]1)C(C)(C)C,1
658,0.3811162924436302,0.0361526224090391,0.7679607448629477,0.6919662987166098,0.7194004693531765,CC(CC(C)C)CC(O)CC(C)C,1
1803,0.3833383150776241,0.0529224320266146,0.846674603146832,0.8442391377070662,0.760077588299146,COc1cc(O)c(cc1)C(=O)c1ccccc1,0
2457,0.5285198389769525,0.2080460247594818,0.817735960842041,0.8451379903069198,0.9556159696874756,NS(=O)(=O)c1ccccc1,0
128,0.3811134501115889,0.0378900066731683,0.5782266431315041,0.6919802177609651,0.502586144955092,C=CCO,1
718,0.3812972659995504,0.0336803270238074,0.7679607448629481,0.6921222552992278,0.94951571643743,CC(O)CC(C)(C)O,0
67,0.0381148183786614,0.0382409734133868,0.8229284651304061,0.0399435307381314,0.7371350753176678,C1CCCC2CCCCC21,0
1873,0.5286335394412394,0.0496173090093701,0.8069613639327942,0.3894790596444264,0.7513353708812204,COc1ccccc1OCCN,0
1024,0.3846191140535895,0.0352908798417332,0.764871558672543,0.8444041558206397,0.7195759885143085,CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,1
715,0.3813279139335424,0.0292288316374903,0.7147274373120511,0.6921332409649227,0.7355141257349201,CC(O)C(C)O,1
2657,0.5297027205221072,0.024728362570262,0.7508222412764073,0.8442388643730003,0.718832652129597,O=C1NCCCN1,1
2012,0.5286356986541105,0.0517933759912006,0.8025770095358823,0.3895376654255097,0.7510724973590708,Cc1cc(N)c(C)cc1,0
2832,0.5302565690335141,0.0543495769210104,0.8431820447655234,0.8442424222926157,0.7546435924170122,OC(=O)c1ccc2ccccc2[n]1,1
3122,0.5378307766039474,0.2078778518332382,0.8678037558760441,0.9946948635560862,0.9558443755688616,[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1,0
1288,0.3846204166101579,0.0347538499908995,0.7390998009650123,0.8444043959987011,0.7192504940679327,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,1
1989,0.5607820453660906,0.0523531315987824,0.8484229302649676,0.8442392140330848,0.7566257366050886,Cc1cc(C)c(cc1)/N=N/C1C(=O)N(N=C1C)c1ccccc1,0
2188,0.3811204395042686,0.0506440352889588,0.7838869961866185,0.6919972157007369,0.7506133532833198,Cc1ccccc1O,1
2591,0.5303921835731629,0.0526849562602358,0.832867537138881,0.8444039193867123,0.739850223220683,O=C(Nc1ccc(Cc2ccc(cc2)NC(=O)N2CC2)cc1)N1CC1,0
819,0.3844276537171174,0.0517206543678078,0.9398130491286568,0.8445686252076465,0.973545436724404,CC12CCC3C(C=CC4=CC(=O)C=CC43C)C1CCC2(OC(C)=O)C(C)=O,0
1906,0.5302092214247214,0.0248333801310214,0.7798813458326882,0.6921395371455338,0.9497387970555328,C[N+](C)(CCO)CCCO,1
2402,0.5286344068491475,0.0274160740522401,0.7336251309521543,0.8442423117717743,0.73773781302796,NC(CO)C(O)=O,1
1120,0.3846283470847265,0.0398444567737011,0.7687676903356611,0.8444058458483694,0.7196211072156926,CCCCCCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC)CCCCCCCCCC,1
1986,0.5286356979227502,0.0518193818087009,0.8025770095358823,0.389537676860971,0.7510724973590708,Cc1cc(C)c(N)cc1,0
693,0.3842357300017882,0.090329006064344,0.7773832130211163,0.8442421387065835,0.9506939744230102,CC(Cl)(Cl)C(O)=O,0
56,0.5305014713456684,0.0239412678885596,0.6189721174939864,0.8443212844932397,0.52764040335719,C/C=N\C=O,0
333,0.3836901580627283,0.2032801547944867,0.8681247393639466,0.8445707389991504,0.7558852927004528,CC(=O)c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccc(cc1)Sc1ccc(cc1)C(C)=O)c1ccc(cc1)Sc1ccc(cc1)C(C)=O,0
533,0.5679857169746758,0.0550058186376501,0.8614064515016295,0.844406774963083,0.762580792615701,CC(C)C(C(O)=O)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC,0
2692,0.5309277944774422,0.327842063567358,0.8533473253094331,0.8448072628110572,0.952463236544284,O=C=Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N=C=O)Oc1ccc(cc1)N=C=O,0
592,0.38425361128263,0.0865496566432136,0.7528664876490262,0.8442390347140794,0.7378160362881235,CC(C)COC(=O)C(C)Cl,1
2516,0.5286362068960857,0.0870300308603713,0.8192404277822307,0.844242356404602,0.7516018825217333,Nc1cc(ccc1Cl)C(O)=O,0
322,0.3984619957721595,0.0227325870144077,0.6603220506568478,0.844239247806482,0.7179396955436564,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
739,0.3853580843923478,0.2012595719653545,0.8366581723685471,0.8447341196925835,0.9501981072901088,CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S,1
3132,0.5378159790288328,0.0497202047593681,0.7990895676069827,0.9946941925243712,0.7409308013048537,[O-][N+](=O)c1ccc(O)cc1,0
2262,0.2767344395109012,0.0877154456669603,0.7773832130211159,0.1232094974306413,0.7259847540257781,Clc1cc(Cl)ccc1,0
51,0.3842344542605356,0.0448014077606249,0.6968077282377033,0.8442422780634578,0.7180242638617167,C/C=C/C=C/C(O)=O,1
871,0.3849831283679328,0.0450607193564023,0.8450773999302628,0.8444038828381593,0.7520337133274754,CC1CC2C(CC=1)C(=O)OC2=O,0
427,0.3828763075787815,0.3188995643008438,0.8829157101562916,0.3156972932669901,0.9525568892808914,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
1777,0.3842357509638407,0.3216395223584755,0.8503649383899818,0.8439867696497219,0.9550480009983036,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0
2218,0.2782251450834687,0.0919665483273717,0.9445812252601348,0.1180774273769229,0.9830092350186626,ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl,0
1306,0.528632902406402,0.0301293443791922,0.6603220506568479,0.3894778170004076,0.5146261173731113,CCCCCCN,1
2716,0.3848516134400603,0.3213918000479583,0.8162179722764126,0.8439871230078628,0.9524458613698662,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,0
634,0.0572095349082792,0.0573988909427584,0.843182044765523,0.126960477126931,0.7545916365913116,CC(C)c1cc2ccccc2cc1,0
2947,0.3841002066531946,0.3217628202605122,0.898510265904256,0.8439890526182081,0.9534291953042195,OP1(=O)Oc2ccccc2-c2ccccc12,0
1713,0.5321109714804693,0.0511010083260068,0.8182763506958882,0.8442393654777975,0.7550632839213343,COC(=O)Nc1[nH]c2ccccc2[n]1,0
1512,0.3843134884925727,0.0232171639429778,0.7074525425520785,0.8442393278415372,0.7179538684762607,CCOCCOCCOC(C)=O,1
3106,0.5378233543746425,0.0873778565049918,0.8468355633058148,0.9946946310603156,0.758060452041606,[O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O,0
1996,0.5323384184645361,0.0481500216133695,0.8399268315983012,0.8442406381400538,0.9495184205574282,Cc1cc(CC(C)CC(C)(C)C)[n](O)c(=O)c1,0
269,0.5292315338274305,0.02446485003286,0.714727437312051,0.8444030301309828,0.7183245568292197,CC(=O)NCCNC(C)=O,1
281,0.5607880292494101,0.2247739217540395,0.8631185706268036,0.994853996738834,0.7671665531468601,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)N(CC)CC,0
1005,0.3971956257975297,0.0346565994768615,0.7983751896190555,0.8442392490242823,0.9497394038293806,CCCCC(CC)C(=O)OOC(C)(C)CC,0
2980,0.3813046315247921,0.0898620258364179,0.875358763290788,0.6921579469404678,0.7760484439060781,Oc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(Cl)c(Cl)cc1Cl,0
1077,0.5292107541758906,0.0510962022350489,0.8159958034405187,0.1658443185374424,0.7253323542779836,CCCCCCC(C)Nc1ccc(cc1)Nc1ccccc1,0
611,0.529023871827274,0.0280453334382781,0.7147274373120511,0.1643139013866184,0.7168094581176356,CC(C)NC(C)C,0
2137,0.5611295794457183,0.2084795911537209,0.9030344423389516,0.8457988132018379,0.956546807951569,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
2891,0.3817297347452322,0.0295861381888382,0.7319513482760182,0.691980271144897,0.7160939694347823,OCC1CCCO1,1
317,0.5607819203379694,0.2249900992764737,0.8485706458326939,0.9946950404352386,0.7642052412705259,CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
2349,0.5327489110795618,0.2061319804898891,0.8171328715892193,0.6957012886112591,0.7550423332890969,N#CSCSc1[n]c2ccccc2[s]1,0
1405,0.3819674402157424,0.0269341497709569,0.7383132106539324,0.6919664208813652,0.7154812026728458,CCCOCC(C)OCC(C)O,1
2410,0.531803164880976,0.030628972280684,0.7496570458999753,0.8442423949268105,0.7377595233255069,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
997,0.0292195995361965,0.0293163125667427,0.6189721174939864,0.0899211366122981,0.5076207192431794,CCCCC,1
1578,0.5297199058572195,0.0317942129772128,0.7939132672310637,0.6919802959477183,0.9508917132057606,CN(C)C(C)(C)CO,0
1983,0.0533240726877988,0.0535005683534687,0.8229284651304061,0.1116512684658055,0.7554516831095168,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
1478,0.3842929787780087,0.0305446917930462,0.7787396230048522,0.8442390507502602,0.7385416682898682,CCOC(=O)C1CCCO1,1
1269,0.3811139749538381,0.032204174157288,0.6903736904571112,0.6919803992624171,0.5190842506542316,CCCCCCCCCCO,1
336,0.3832937881881215,0.0870435386053846,0.8102092561173374,0.8442388912464316,0.7571942322242586,CC(=O)c1ccccc1Cl,0
719,0.3812954618367521,0.0303156570248295,0.7147274373120511,0.6921253402445076,0.7168094581176356,CC(O)CC(C)O,1
2801,0.5290324695894046,0.0503895074184502,0.7969249687611881,0.8444055235070582,0.7412201670982326,OC(=O)CNC(=O)c1ccccc1,1
482,0.0269514803532506,0.2034244165178488,0.7632499989519741,0.0909902572275489,0.94973635673252,CC(C)(SC)SC,0
989,0.5286331391350951,0.0340178418658714,0.7396650219051226,0.3894780354142985,0.7160909562045338,CCCC(CN)CCCCC,1
1350,0.384255118846136,0.0412457483802932,0.7329787018932332,0.8442394903326391,0.7188400881355229,CCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,1
3067,0.38427595968533,0.0507284346470715,0.826598037186054,0.8442394187563518,0.7573581411835882,Oc1ccccc1C(=O)OC1CCCCC1,1
978,0.0277481190592294,0.0278399616829749,0.5782266431315041,0.0904090336251444,0.4990038092811717,CCCC,1
1831,0.3833424470921107,0.0507785772670084,0.8223933405820476,0.8443213006625649,0.7517934058073701,COc1ccc(C=O)cc1OC,1
631,0.5378141615062817,0.0265237121163588,0.7147274373120511,0.9946940157454924,0.7373682436332522,CC(C)[N+]([O-])=O,0
2498,0.5286359643882488,0.0888725291295168,0.8229284651304061,0.3895376555949074,0.7554516831095168,Nc1cc(Cl)c(Cl)cc1Cl,0
929,0.5286338211232562,0.0288465074075727,0.6603220506568478,0.3894341998006648,0.7142801443688657,CCC(C)N,1
1588,0.5297479677692523,0.0245718826509571,0.6903736904571112,0.3894778586269412,0.7142925859495466,CN(C)CCCN,1
601,0.3821798851756628,0.3295915032135536,0.7913175377868524,0.3149191388533273,0.9522208065395116,CC(C)COP(S)(=S)OCC(C)C,0
2785,0.3845786085276739,0.0310415500008053,0.714727437312051,0.844407710509214,0.7183245568292197,OC(=O)CCCCC(O)=O,1
2677,0.3832933336180701,0.05982136355763,0.911681530346596,0.84423902058099,0.7799999398149651,O=C1c2cccc3cccc(c32)-c2ccccc21,0
1563,0.5286317327299117,0.0033160302316414,0.3573637186560255,0.3896575995671255,0.2623724541963277,CN,1
785,0.5290952968594653,0.0363862270204901,0.8555895553936463,0.3894340160373226,0.951205161940619,CC1(C)CC(N)CC(C)(C)N1,0
2200,0.2783242964502541,0.091264260091545,0.7632499989519741,0.0201334843879463,0.7447453959342575,ClC(C(Cl)Cl)C(Cl)Cl,0
2329,0.5327530367975433,0.0504896672736088,0.8646068453422058,0.6957018519318039,0.7558516010330171,N#CC1CCCC2OCC(c3ccccc3)N21,0
2583,0.3832934628847524,0.0878792822241439,0.8269757172899981,0.8442387651970846,0.7575958789047188,O=C(CCl)c1ccc(Cl)cc1Cl,0
2009,0.3811207469951791,0.0870187039250335,0.8025770095358827,0.6919972483797359,0.7510724973590714,Cc1cc(Cl)ccc1O,0
29,0.3825091670877478,0.0530828285459044,0.7707046681041195,0.3980889699195871,0.7161039369694646,C#CCCOC1CCCCO1,1
1053,0.030179825386928,0.0302797166387229,0.6439471700538358,0.0898252515849082,0.5120321964178712,CCCCCC,1
2440,0.5294360131509612,0.021129202591209,0.6857759541504093,0.3896438862912457,0.5183852403499001,NCCNCCNCCN,0
697,0.2778717675697275,0.0889524324181085,0.7908148693946513,0.0896466114694702,0.7372568150445781,CC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(Cl)CCC(Cl)CCC,0
2344,0.5334131025040856,0.0324848560661279,0.7632499989519744,0.6962386345193629,0.716536685387327,N#CCN(CC#N)CCCN(CC#N)CC#N,0
3026,0.3811206066175776,0.0870118517066304,0.7755101766658687,0.6919972670597012,0.7226892769871818,Oc1ccc(Cl)cc1,0
2216,0.2782373543974126,0.0923974130941922,0.8491647063705624,0.07950942183847,0.9522362957740408,ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,0
2374,0.5454419302465028,0.2084881519746035,0.8895068955228517,0.8459001254901413,0.9562098034727358,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
2212,0.2779341444405903,0.0901997020255065,0.8563137355312433,0.1256612067399383,0.7617163991779894,ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1,0
2086,0.5316370940770545,0.0524985315115099,0.8428404007049332,0.8442406474705539,0.7581690712999151,Cc1cc2[nH]c(=O)[nH]c2cc1N,0
2409,0.5338929451208805,0.025609181932381,0.6797461866305621,0.6957031489268041,0.7210160021354193,NC(N)=NC#N,0
369,0.5302106457289102,0.0523285123133542,0.8517571674328546,0.3148240254070675,0.9519510450743564,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc1ccccc1,0
2178,0.3842349043277848,0.0516029703092779,0.8102092561173379,0.8442423048594108,0.75719423222426,Cc1ccccc1C(O)=O,1
352,0.3842343619979353,0.0362567541985819,0.7773832130211163,0.8442421477898945,0.9506939744230102,CC(C)(C)C(O)=O,0
455,0.5308236912723139,0.0375667610435136,0.8123563813552411,0.3147414336051685,0.9500898625088288,CC(C)(CN1CCOCC1)/C=N/CCCCCC/N=C/C(C)(C)CN1CCOCC1,0
1481,0.3847672472515984,0.031807485279087,0.7773832130211163,0.8445830487989809,0.7400283067095464,CCOC(=O)CC(=O)C(=O)OCC,1
3061,0.3813002705359571,0.0572195144264744,0.8541910887936304,0.6921574096597974,0.7716750932734447,Oc1cccc2c1cccc2O,0
120,0.3817128533290082,0.0408456976134937,0.8185333672198211,0.3145017817926248,0.739289548897463,C=CC1CC2OC2CC1,0
1292,0.3861994596941316,0.2073659228292875,0.7579897417534687,0.8451425701318245,0.9544644071390064,CCCCCCCCOS(O)(=O)=O,1
1443,0.5295235899854891,0.0295666470556582,0.7676385979930546,0.8442386714363992,0.7385498608942601,CCN1CCCC1=O,1
1472,0.3846221804949157,0.0865349098390041,0.7883251068294722,0.8444036573010505,0.7470332290462938,CCOC(=O)C(Cl)C(=O)OCC,0
3022,0.381120593343077,0.2249827783330153,0.8025770095358823,0.691997236812149,0.7510724973590696,Oc1ccc(Br)cc1Br,0
94,0.055589886574008,0.0557738817855688,0.8482220965046995,0.1266245125357638,0.7646260274735448,C1c2ccccc2-c2ccccc21,0
767,0.3842557191145879,0.04376663544379,0.8923077462634343,0.8442393570060196,0.973308691247784,CC1(C)C2CC(OC(C)=O)C1(C)CC2,1
287,0.5290345532245366,0.049732951335578,0.8011361880642068,0.8442391261409647,0.7242512976500924,CC(=O)Nc1ccc(cc1)OCC,0
597,0.5607763744285132,0.0509279646725824,0.8217073643960143,0.3153635604980797,0.7401260271283905,CC(C)COC(C)OCCN(CC)c1ccc(cc1)/N=N/c1ccccc1,0
411,0.3813021587284497,0.2017448950956669,0.875358763290788,0.6921584059149487,0.951103047797395,CC(C)(C)c1cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)cc1O,0
1686,0.3811111027883807,0.0022207508169924,0.3573637186560255,0.6920304850292659,0.2623724541963277,CO,1
1547,0.3811212538565103,0.0536882745851506,0.8803564959841298,0.6919975090027386,0.951150257826318,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2225,0.2779772259911519,0.0916686216897172,0.6603220506568478,0.1029862322919969,0.7209754410869574,ClC=C(Cl)Cl,0
971,0.3825537811535779,0.0348660872775352,0.824527572575494,0.6919804120364405,0.9501901351976436,CCC1(CO)COCOC1,1
2145,0.5286361896257499,0.0518091559856512,0.8228223707954923,0.844239186307645,0.7516279100325113,Cc1ccc(cc1N)C(=O)OC,0
3010,0.384276713334704,0.0508893431683336,0.8192404277822307,0.8442426124543618,0.7516018825217333,Oc1cc(ccc1O)C(O)=O,1
2401,0.5607779679466289,0.0510679170252951,0.8369772673055613,0.844239774961929,0.769718572772386,NC(CO)C(=O)/N=N/Cc1ccc(O)c(O)c1O,0
1683,0.5291270206996486,0.0506751554183662,0.8043809153280221,0.8442423436320936,0.740937706551815,CNc1ccc(cc1)C(O)=O,0
762,0.3843800123534939,0.0430021214342654,0.8572396943171786,0.8442391705260128,0.9525360058209588,CC1(C)C2C(O)OC(=O)C12,0
1666,0.5291339347154533,0.0233628778744858,0.6603220506568478,0.8442388405913934,0.7179396955436558,CNC(C)=O,0
963,0.5286339167835674,0.028382316401365,0.6903736904571112,0.6919802553302935,0.7151786055267791,CCC(N)CO,1
236,0.3832930086752677,0.0397788788649081,0.6603220506568478,0.8442387771204558,0.7179770665414216,CC(=O)C=C,0
174,0.3842541624929758,0.0426345804151794,0.7903492591832065,0.8442391554652329,0.7396228347823587,CC(=C)C(=O)OC1CCCCC1,1
221,0.5611324913895239,0.0874736704354051,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
1444,0.5295137737692657,0.0294709154357611,0.7632499989519741,0.0957472887393174,0.7160908689159464,CCN1CCCCC1,1
1310,0.5295182319224043,0.0538133492944535,0.8662832473105109,0.8444045028409854,0.7657160167201166,CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC,0
1272,0.0336111010067197,0.2164798015078218,0.7080704273916115,0.089823041331004,0.5231529425266285,CCCCCCCCCCSSCCCCCCCCCC,0
1346,0.3850453585513933,0.0351120128592308,0.8442145473991884,0.8445690716668137,0.951158763305337,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
2745,0.3833088394990263,0.2050030978281759,0.9359915274026848,0.8442405905210009,0.792660538164279,O=c1c2ccccc2c2ccc3[s]c4ccccc4c4ccc1c2c43,0
431,0.3832861941889303,0.052055880044207,0.8321707900222192,0.8443213136043468,0.950707883382374,CC(C)(C)c1ccc(CC(C)C=O)cc1,1
568,0.5295853658858798,0.0529174011603237,0.858485412430525,0.8444046902625952,0.761605406329846,CC(C)CC(NC(=O)Cc1ccc(c(c1)OCC)C(=O)OCC)c1ccccc1N1CCCCC1,0
2113,0.3811207792647897,0.0522479603247628,0.8449641442865432,0.6919973715594862,0.9507383306556244,Cc1ccc(c(O)c1)C(C)(C)C,0
1501,0.5286468559982307,0.0189789628384601,0.6797461866305622,0.8442396761287776,0.7179508187642851,CCOC(N)=O,0
1187,0.0344389455885951,0.0345529339679534,0.7067445223630443,0.0898225383669666,0.522584907611828,CCCCCCCCCCCCCCCCCCCC,1
2700,0.3832863256948133,0.08776977061271,0.8177359608420409,0.8443211928062517,0.7634224699731079,O=Cc1c(Cl)cccc1Cl,0
1587,0.5297187826784957,0.0557686647333548,0.8617786060850069,0.1265263921650273,0.7645013430877908,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
2739,0.9942767385949224,0.0404559733508476,0.8025770095358823,0.9946916027266786,0.7528697844119872,O=c1[nH]cc(F)c(=O)[nH]1,0
1857,0.5378168887532087,0.0509319272622003,0.8404632498021493,0.9946944521782928,0.758054681385395,COc1ccc(cc1[N+]([O-])=O)C(O)=O,0
2361,0.5327350443607517,0.0510386679532807,0.7840535964297174,0.6957093948083463,0.7232194779386515,N#Cc1ccc(O)cc1,1
2228,0.2779034190850584,0.0903341852812817,0.6603220506568478,0.0260811867718055,0.7142801443688657,ClCC(Cl)Cl,0
2749,0.530270912166348,0.0450210019159644,0.7508222412764073,0.8442402976216286,0.7244181922789384,O=c1cccc[nH]1,1
274,0.5607902857355782,0.2247749792416616,0.8716896548173275,0.9948550673979925,0.7673818228099346,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
827,0.5305058546379247,0.0448288069205126,0.9278673416802484,0.8444061560003453,0.9527421534842472,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
2251,0.2792424658292365,0.093674146113334,0.8526630801196085,0.109699626364053,0.9507089465048594,Clc1c(Cl)cc(cc1Cl)C(Cl)(Cl)Cl,0
441,0.3811210848895796,0.0528527800319283,0.870636033769086,0.6919974329258716,0.9511479228953428,CC(C)(C)c1cccc(c1O)C(C)(C)C,0
2687,0.9952321990151254,0.0870436187030869,0.849638623778602,0.9955192040519428,0.9507392348589518,O=C=Nc1cc(c(Cl)cc1)C(F)(F)F,0
2522,0.9947552565686126,0.0391248330642046,0.8780666461447909,0.9950970988692308,0.952076095647253,Nc1cc[n](C2OC(CO)C(O)C2(F)F)c(=O)[n]1,0
1703,0.3846619826781539,0.0278392582505503,0.7412843120626682,0.8444035070449352,0.721320484242269,COC(=O)CC(=O)OC,1
2821,0.3856329241376768,0.2079039391729337,0.8378415894158219,0.8451985664201851,0.955617603047478,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
2135,0.3856496205786053,0.2077569234662795,0.8725824634947408,0.8451385000371299,0.9558598184694476,Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC)C2OC(C)(C)OC21,0
132,0.5304094760992033,0.207890548672132,0.859296310767624,0.8451376886234712,0.9558963657949728,C=CCOC1=NS(=O)(=O)c2ccccc21,0
2999,0.3811206165109793,0.0870129311207805,0.7773832130211159,0.6919972663895927,0.7259847540257781,Oc1cc(Cl)ccc1,0
2650,0.5290417122274067,0.0427209743742635,0.834598963737341,0.8444033490877407,0.7519205348213577,O=C1NC(=O)C2CC=CCC12,0
1367,0.5290340348618363,0.0387944765579658,0.7185713502454882,0.8442389494127795,0.7188596158795403,CCCCOCNC(=O)C=C,1
1781,0.563011673019,0.3292178446372916,0.8605105393557559,0.8442405064605365,0.952444555689262,COP(=S)(OC)SC[n]1[n][n]c2ccccc2c1=O,1
565,0.3811161365298212,0.0329744382202534,0.7147274373120511,0.6919661705964644,0.7168094581176356,CC(C)CC(C)O,1
1075,0.995234458347738,0.20174707224505,0.89403958670308,0.9955210591553852,0.9507149196294492,CCCCCCC(=O)OCCN1CCN(CCCN2c3cc(ccc3Sc3ccccc23)C(F)(F)F)CC1,0
3012,0.3860572292293689,0.2082116278626009,0.8904618016846527,0.8454685800178892,0.9560507244586104,Oc1cc2c(cc(cc2cc1)S(O)(=O)=O)S(O)(=O)=O,0
2039,0.5631391603237494,0.0521630769860642,0.8515278133265909,0.6919976313611479,0.7600430408419426,Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1,0
1254,0.3855062028802196,0.2078713330808121,0.758071345834742,0.8451422105130124,0.954464984586986,CCCCCCCCCCCCS(O)(=O)=O,1
2357,0.5327350849878512,0.0885011313136232,0.8086157884409674,0.6957017710598091,0.7510914681024655,N#Cc1cc(Cl)c(Cl)cc1,0
2671,0.5302594887254295,0.0881122188059616,0.9301993436740796,0.8445690350544,0.7861893701768173,O=C1c2c3[nH]c4c(cc(Cl)cc4Cl)c(=O)c3cc(Cl)c2C(=O)c2ccccc12,0
1918,0.5306256659041315,0.2040638259098897,0.7644748987190991,0.8442401609195709,0.753570875348772,C[n]1[s]c(Cl)cc1=O,0
919,0.3983675218379736,0.0328249200582342,0.7632499989519741,0.6923053510169836,0.9497363567325188,CCC(C)(C)OO,0
327,0.3832918353822849,0.2006701332600179,0.6189721174939861,0.844238728168889,0.7170600778181059,CC(=O)S,1
2053,0.5380993780980861,0.0510038354680476,0.8315304356468203,0.9948527672929144,0.7451040840133033,Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,0
1929,0.5315739204433108,0.032765872607144,0.7103878615003509,0.2433301580146673,0.7209332760645926,Cc1[nH]cc[n]1,0
1376,0.3845417112716105,0.99948005182624,0.8321234890877909,0.8444062554062546,0.950198938165706,CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/C(O)=O,0
1469,0.3842853163506969,0.027655545977722,0.7412843120626682,0.8442391304848311,0.7378012817539938,CCOC(=O)C(C)O,1
57,0.5493541213132045,0.0171126026913617,0.7297649316130721,0.9946941248334444,0.7230193786419123,C/N=C(\N)/N[N+]([O-])=O,0
2140,0.5378157580587399,0.0506573185672417,0.799089567606983,0.9946941377357336,0.7409308013048543,Cc1ccc(cc1)[N+]([O-])=O,0
1207,0.0379026424196506,0.0380280951798606,0.7126302849115416,0.0898560043414836,0.5277875740980577,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
807,0.3842958586112361,0.0508116060860056,0.8650120899748075,0.8442392301398529,0.9525345651466096,CC1(OC1C(=O)OCC)c1ccccc1,0
2819,0.5302537505251337,0.047319214209246,0.8177359608420413,0.8444079458235372,0.743993899632863,OC(=O)c1cc(cc[n]1)C(O)=O,1
71,0.5290237681674106,0.0346718780465097,0.7990895676069831,0.1642417294862846,0.7186370700997414,C1CCCCC1NC1CCCCC1,1
1102,0.3843660108618283,0.0413490786824879,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
1844,0.532926160271129,0.0560590225353246,0.9050317510749876,0.8442404203742786,0.9537203613688492,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1)(c1ccccc1)c1ccc(cc1)OC,0
1684,0.5291265126918061,0.0494209535865008,0.7632499989519741,0.1670488191815,0.7217441517833104,CNc1ccccc1,0
2364,0.532734823996766,0.0507945286439583,0.7632499989519741,0.6957016982660212,0.7218377545004938,N#Cc1ccccc1,1
2317,0.9953165698847868,0.0195009823986113,0.7412843120626684,0.9956021261660756,0.9495100052144626,FCC(F)(F)F,1
2538,0.5286357689305117,0.049757118186546,0.7755101766658687,0.6919973152617034,0.7226892769871818,Nc1ccc(O)cc1,0
3057,0.3811211257657829,0.0884997890331327,0.8090074830168518,0.6919972407309284,0.7630870132144988,Oc1cccc(Cl)c1Cl,0
2237,0.3818727967695068,0.0866007004162796,0.6857759541504093,0.3147709083056055,0.5183852403499001,ClCCOCCOCCCl,0
1359,0.3819037638457403,0.0277498793057018,0.7384528811111427,0.314775114746167,0.7165227212175398,CCCCOCC1CO1,1
831,0.3812986504974431,0.0525601150022456,0.9107168669355232,0.6921427743617711,0.952282763519449,CC12CCC3C(CCc4cc(O)ccc43)C1CCC2O,0
2703,0.5302513057319467,0.0463426325579498,0.7632499989519741,0.8443211466882343,0.7217796366011149,O=Cc1cc[n]cc1,0
2731,0.3847941756438371,0.2082910966195429,0.8647738666333158,0.8451374486358048,0.956971506755042,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
676,0.528805936700437,0.0332325682945581,0.7185713502454882,0.3896437756178358,0.7151923967519946,CC(CCCCCCN)CN,1
1106,0.5286453718620856,0.0412854249820386,0.7130612426898225,0.8442398576841297,0.7179594433778035,CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O,1
2913,0.5295237308657881,0.0295486698051948,0.773164716498011,0.8442388380352948,0.738555423710689,OCCN1CCCC1=O,1
347,0.5318469279156699,0.0870235901701454,0.8499300812037192,0.8442390131731186,0.9507157559077226,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)[n]1cc[n]c1,0
2365,0.5327353546092946,0.2247413682048998,0.8423002318917907,0.6957020551939516,0.7580288022224273,N#Cc1ccccc1-c1ccc(CBr)cc1,0
276,0.5607892483852108,0.2247753799443495,0.8714045128866404,0.9948544728863946,0.7673729165811988,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(Cc1ccccc1)CC=C,0
1403,0.3842536977307103,0.0250308153282787,0.6903736904571111,0.8442391363642099,0.7179516124111254,CCCOC(C)=O,1
1370,0.3841201093256021,0.3208231322334764,0.7297649316130721,0.8439994003486118,0.7188341102578217,CCCCO[P+](=O)OCCCC,0
1083,0.3832854633943219,0.0311102050834529,0.6716240987153574,0.8443210842327653,0.5168369708806804,CCCCCCC=O,1
1806,0.9952341042914536,0.2078706192722241,0.8611895573212784,0.9955213495699732,0.9558932107261352,COc1cc([n]c(NC(=O)NS(=O)(=O)c2[n]cccc2OCC(F)(F)F)[n]1)OC,0
2953,0.5297101444096621,0.2079101944197945,0.8648144597353895,0.845199300954232,0.9556527321200458,OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)c(Cl)cc1,0
211,0.3832935705123579,0.0514285443786912,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
2585,0.3833133612017176,0.0874159977933114,0.6603220506568478,0.8442385870972833,0.7179396955436553,O=C(Cl)CCl,1
1638,0.5305418802051411,0.0575775779444052,0.9763830115712516,0.844407244201058,0.9585862999634324,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
137,0.532813369724908,0.0389333560467885,0.824527572575494,0.3151220100919332,0.7315203558676197,C=CCOc1[n]c([n]c([n]1)OCC=C)OCC=C,0
1257,0.5302099328029675,0.0330273069373368,0.7925082698403029,0.8442425399588462,0.9497450759655808,CCCCCCCCCCCC[N+](C)(C)CC(O)=O,1
2827,0.3842358989216499,0.087743448944032,0.8229284651304063,0.8442423290771535,0.7574790025568369,OC(=O)c1ccc(Cl)cc1Cl,0
8,0.0938466533769313,0.2253313093300979,0.799089567606983,0.0300535164309967,0.950187854634315,BrCC(CBr)(CBr)CBr,0
1296,0.5299784700620718,0.2274979452385657,0.8387532370648684,0.0910715774787054,0.9720433443247132,CCCCCCCC[N+](C)(C)[B-](Cl)(Cl)Cl,0
2155,0.9942768829920814,0.0530023920593757,0.8616662585602181,0.9946769365466788,0.7599881850445516,Cc1ccc2CC(C)C(Nc3[n]c(N)[n]c([n]3)C(C)F)c2c1,0
3032,0.381299583719858,0.0496499553311209,0.7755101766658687,0.6921571625436493,0.7226892769871818,Oc1ccc(O)cc1,1
1766,0.5338248708537825,0.0244536179791445,0.8590459724725772,0.315980349446362,0.7465119629353979,COCN(COC)c1[n]c([n]c([n]1)N(COC)COC)N(COC)COC,0
183,0.3842543625604535,0.0426725882293226,0.7481485501670201,0.8442393447709127,0.7394830694794707,CC(=C)C(=O)OCCCCCCCCCCCC,1
1167,0.3843654415169908,0.0348828872046322,0.817563933159658,0.8442400401399899,0.7500519709220332,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
2927,0.3855246543053305,0.2078687881087298,0.7508222412764074,0.8451419266385838,0.95446323532286,OCCS(O)(=O)=O,1
686,0.3814710409168116,0.0341804363435502,0.7822338223275417,0.6922987472136932,0.9499623058832706,CC(CO)(CO)CO,0
1897,0.5308106710599545,0.0427638568545142,0.8122914572442173,0.8444044110828708,0.9503413594698812,C[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)C[N+](C)(C)CCCNC(=O)C(C)=C,0
66,0.0415814410779349,0.0417190701777521,0.6464770402217779,0.1184631848196868,0.5336804576763228,C1CCC=C1,1
2926,0.381113369954734,0.2006376533329705,0.5782266431315041,0.6919801336028092,0.4990038092811717,OCCS,0
1688,0.9947556094118322,0.0524703523651199,0.8579624626822087,0.995097323046342,0.9497539774399436,COC(=O)/C(=C/c1cccc2OC(F)(F)Oc12)/C#N,0
590,0.5290220037971594,0.0314519803684387,0.7147274373120508,0.1646318582992675,0.7146595857441143,CC(C)CNCC(C)C,1
2252,0.2770519163274825,0.0894153168549085,0.8090074830168518,0.1220911180849265,0.7630870132144979,Clc1c(Cl)cccc1Cl,0
1418,0.5295158884847111,0.2063492952465362,0.7508222412764073,0.0979336131358101,0.7381121442963864,CCN(CC)C(S)=S,1
2464,0.5347422110060696,0.025245699908533,0.8315304356468205,0.3900746937477206,0.7328949541169199,Nc1[n]c(N)[n]c(Nc2[n]c(N)[n]c(N)[n]2)[n]1,0
1085,0.5297279506017611,0.0318734313538363,0.7476680037448915,0.8442388023612819,0.7378042335494644,CCCCCCCC(=O)N(C)C,1
3103,0.5607811463597363,0.0880154127975434,0.852150799841954,0.9946947059589522,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Cl)c1,0
2620,0.5295359653734066,0.0496402907039656,0.8355948102123711,0.8444034932105642,0.7546412305544844,O=C1C=CC(=O)N1c1ccccc1,0
893,0.3835527114491341,0.0224829973381402,0.7990895676069827,0.3163392804325207,0.7205461473924835,CC1OC(C)OC(C)OC(C)O1,0
2825,0.3845835254306053,0.0878732073604143,0.8936535599160924,0.8444083149346793,0.7844390842862624,OC(=O)c1ccc(Cl)c2c1c(ccc2Cl)C(O)=O,0
795,0.3834458217536891,0.32863234772242,0.875358763290788,0.316067201122062,0.95406663072352,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
1634,0.5300860776160063,0.0595316808818182,0.9162216519145692,0.6919609111417618,0.9535300498048422,CN(c1ccc(c2ccccc21)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccccc1,0
1125,0.3842349231261757,0.0324575163190881,0.7074525425520785,0.8442423161204908,0.7179538684762607,CCCCCCCCCC(O)=O,1
862,0.5290425497352733,0.0398416105214826,0.851635418875399,0.8445682832995696,0.7514620248509277,CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1,0
1055,0.3849833484279625,0.0318431247565013,0.7564972372582831,0.8444040737150369,0.7213395679068186,CCCCCC(=O)OC(=O)CCCCC,1
2641,0.5299304941574947,0.0525206141506455,0.8704136180577045,0.8447337841175078,0.767127256881392,O=C1COCCN1c1ccc(cc1)N1CC(CN2C(=O)c3ccccc3C2=O)OC1=O,0
653,0.0405850728819072,0.0407194041340708,0.8270229042068469,0.0941806759800595,0.9512083703842747,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,0
836,0.3834862009511059,0.0464054981243146,0.8555895553936468,0.844402750035159,0.9509427608112312,CC1=CC(=O)CC(C)(C)C1=O,1
2614,0.3834894950046772,0.0897245196892049,0.8627523362794598,0.8444028290212671,0.7765135497883399,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,0
1179,0.3843013862274964,0.0344885161029767,0.746065640071159,0.8442397892582532,0.7189343388877696,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,1
2254,0.5302551524002319,0.0886411181410679,0.8025770095358823,0.2432124240923214,0.7510724973590706,Clc1c[n]c(Cl)c(Cl)c1,0
938,0.3811206343563618,0.0508752511865993,0.8043809153280219,0.6919973881038874,0.7397174407153708,CCC(C)c1ccc(O)cc1,0
1487,0.3842530719333759,0.0863646047287391,0.7038691215554549,0.8442389513394712,0.7188203537077607,CCOC(=O)CCl,1
1795,0.3842853229680369,0.0517928431634868,0.8193529041568264,0.8442426351874215,0.7514596730096132,COc1cc(/C=C/C(O)=O)ccc1O,1
1921,0.5323654578797856,0.0408153876507926,0.8451190867984808,0.8444056503172632,0.7753754123328822,C[n]1c(=O)cc(N)[n](C)c1=O,0
2961,0.3860886611128076,0.208209202602835,0.8670195827204686,0.8455544634348964,0.956045499610583,OS(=O)(=O)c1cc(ccc1C=O)S(O)(=O)=O,0
305,0.3843257099777695,0.0450902964833535,0.933170465953538,0.8444039162045927,0.9535636199284744,CC(=O)OC1CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C,0
2562,0.528809606447942,0.0573349803955256,0.8541910887936304,0.3897069575113701,0.7716750932734447,Nc1cccc2c1cccc2N,0
769,0.0461248220249623,0.0462774891180197,0.91287249667592,0.2422713847430695,0.9520806969460982,CC1(C)C2CC1CCC2=C,1
1035,0.3816582402547563,0.0352534152566275,0.7412843120626682,0.314865503254185,0.7160913980339612,CCCCC(COC=C)CC,0
2909,0.5295143540538447,0.0216055162126694,0.7412843120626684,0.6922986262770502,0.7161011243850195,OCCN(CCO)CCO,0
3130,0.537816081657235,0.0877287232222499,0.8229284651304063,0.994694158128454,0.7574790025568369,[O-][N+](=O)c1ccc(Cl)cc1Cl,0
2425,0.5288071756358463,0.0311917335340458,0.7463975514599532,0.8442422911161889,0.737744889024091,NCCCCC(N)C(O)=O,1
2879,0.3816496986771764,0.0336276910813388,0.799089567606983,0.6924579917925013,0.950187854634315,OCC(CO)(CO)CO,0
2696,0.3833079452441534,0.0318572573845122,0.7319513482760182,0.8443210520065241,0.7161320067915331,O=CC1COCC1,1
355,0.3856734749417319,0.0576771088552381,0.8816705782352766,0.8447433247491116,0.9536540025454944,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
2779,0.3842339102958583,0.2247389814266617,0.6603220506568478,0.844242092520892,0.7179396955436564,OC(=O)CBr,1
1321,0.5378237369151546,0.0521118482058505,0.8629285196119145,0.994694659076346,0.7672179072608232,CCCCCN1C(=O)c2cc(ccc2C1=O)[N+]([O-])=O,1
2638,0.3842522407848543,0.0287445611568738,0.7103878615003509,0.8442389188100741,0.7188356057164633,O=C1CCCO1,1
1920,0.5330801742773739,0.0440517605101399,0.8814005557527679,0.8444057875116566,0.7873305789023016,C[n]1c(=O)c2c([n]c[n]2C)[n](C)c1=O,1
2389,0.5303206795086024,0.0246116703357482,0.7931215129481795,0.8445677150904878,0.7392177772545849,NC(=O)NC1NC(=O)NC1=O,1
302,0.3846410452554862,0.0461221110204987,0.8256151911478921,0.8444038399710787,0.765239860065926,CC(=O)OC1CCC(CC(=O)OC)C=1CCCCC,1
1327,0.276521789349355,0.0863580647287127,0.6189721174939864,0.0895671169074951,0.5076207192431794,CCCCCl,0
1581,0.5297230571534102,0.0110592025735343,0.7508222412764075,0.3158134017988042,0.736327750604573,CN(C)C(OC)OC,1
2089,0.5607861078658458,0.0870546745829787,0.9009212969093456,0.9948539109386207,0.9509273719994472,Cc1cc2c(cc1/N=N/c1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CC(C)(C)N2CCO,0
1728,0.5378239343336584,0.0875902018020994,0.8578302951073242,0.9946948104923938,0.7622417784385295,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)Nc1cc(Cl)ccc1Cl,0
233,0.3844144370754074,0.0428907779657358,0.8427688819076388,0.8445678178746683,0.7541686687434775,CC(=O)C1C(=O)C=C(C)OC1=O,1
1551,0.051936520521743,0.0521084235722797,0.7913175377868521,0.2437891669786606,0.7235537151583586,CCc1ccc(C=C)cc1,0
3149,0.5381183529683113,0.049808994350011,0.8300115097161912,0.9948527169321632,0.7615788712177642,[O-][N+](=O)c1ccccc1[N+]([O-])=O,0
2310,0.9952316672421636,0.0502324718780249,0.817735960842041,0.9955184418586188,0.9507064721114517,FC(F)(F)c1ccccc1,0
1335,0.5295140957250166,0.0287192714612334,0.7478964496127742,0.6919804468599735,0.7161028573565873,CCCCN(CCO)CCCC,0
747,0.3811187644130163,0.044322683418387,0.778763486556125,0.6919598837922032,0.949745490879699,CC/C(/C)=C/CCC(C)(O)C=C,1
3170,0.5290268466902552,0.2017420710845836,0.8627523362794599,0.1655714158315221,0.7539197124793952,c1cccc2Nc3ccccc3Sc21,0
2515,0.537821039447651,0.0498316299273774,0.8015088924068288,0.994694151431558,0.7415013020806622,Nc1cc(ccc1)[N+]([O-])=O,0
2604,0.3973004470827339,0.0514707276075723,0.8094788022366841,0.8444038018241353,0.7420180122116371,O=C(OOC(=O)c1ccccc1)c1ccccc1,1
2070,0.5329779875261353,0.0885437837543257,0.8403809357426193,0.844240263028663,0.7528385115111534,Cc1cc(ccc1C=C(C#N)C#N)N(CCCC)CCOC(=O)Nc1cc(Cl)c(Cl)cc1,0
1307,0.3811136459726461,0.0300769355358561,0.6603220506568479,0.6919802510789727,0.5146261173731113,CCCCCCO,1
878,0.384256670543956,0.0448255863979235,0.8409402733422247,0.8442393640027128,0.9509048507272684,CC1CCC(CC=1)C(C)(C)OC(C)=O,1
424,0.3855557134652074,0.3205473440947441,0.9054792302429724,0.3184795730509547,0.9511269004673978,CC(C)(C)c1cc(cc(c1O[p]1oc2ccccc2c2ccccc2o1)-c1cc(cc(c1O[p]1oc2ccccc2c2ccccc2o1)C(C)(C)C)OC)OC,0
3166,0.0591593005835733,0.0593551100859372,0.8639468259028236,0.1262304063765242,0.7747234925818959,c1ccc2C=Cc3cccc1c32,0
991,0.3813261468113809,0.0295141695954114,0.7038691215554549,0.6921407650032437,0.7151901864197916,CCCC(O)CO,1
245,0.5290344420059023,0.0494807405321351,0.7868301123929439,0.8444034435012235,0.7236698784371142,CC(=O)CC(=O)Nc1ccccc1,1
998,0.5327346039297263,0.0331884675408631,0.6439471700538358,0.6957014197868514,0.5160123973336633,CCCCC#N,1
2511,0.528637412737718,0.208194436900776,0.8907203181189897,0.8454687975800315,0.9560091499345128,Nc1cc(cc2cc(cc(O)c21)S(O)(=O)=O)S(O)(=O)=O,0
2520,0.5286366929290773,0.2079050225197541,0.8729015650350602,0.8451426371118131,0.9556196511107176,Nc1cc2c(cc1)cc(cc2O)S(O)(=O)=O,0
1502,0.3833562275941973,0.0198091517848048,0.7412843120626684,0.3162065726867417,0.7161011243850195,CCOC(OCC)OCC,1
2105,0.3811207568885431,0.0870168681633358,0.8025770095358823,0.6919972477073968,0.7510724973590696,Cc1ccc(Cl)cc1O,0
1206,0.0375673701971162,0.0376917132503843,0.7124097964648223,0.0898524556836047,0.527290744025371,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1816,0.5313150574642802,0.0522729916426565,0.8661997805989423,0.8442395675265655,0.7587375947157934,COc1cc(ccc1/C=C1\O/C(=N\C2CCCCC2)/N(C2CCCCC2)C\1=O)N(CC)CC,0
3137,0.5378169353964419,0.0877448326453985,0.8323367114438831,0.9946943598868104,0.7516073015371091,[O-][N+](=O)c1ccc(cc1)Oc1ccc(Cl)cc1Cl,0
542,0.3849844789217855,0.0478886155117687,0.9155321017960268,0.844404200122876,0.7635236420665311,CC(C)C1=CC2C3C(C1CC2C)C(=O)OC3=O,0
2945,0.529726649834914,0.3225688506160819,0.8229284651304063,0.844486870584795,0.9530196635177912,OP(O)(=O)CN(CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O,0
149,0.9942792736773712,0.2089318703540574,0.9086305155606584,0.9946940864894565,0.9567020814603484,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
452,0.3811211961173701,0.0528392089599146,0.87052387119521,0.6919975663466578,0.951335905492639,CC(C)(CC)c1cc(ccc1O)C(C)(C)CC,0
2445,0.5288058400633129,0.019676934447192,0.6603220506568479,0.3896440416145069,0.5146261173731113,NCCOCCN,0
3125,0.53783320508516,0.0513635165236203,0.8340546247568094,0.9946942020707812,0.7546982619565413,[O-][N+](=O)c1cc2[nH]c[n]c2cc1,0
254,0.3834912840091098,0.0506215572054866,0.7990895676069827,0.8444032942223301,0.741340521189777,CC(=O)CC(=O)c1ccccc1,1
1209,0.3811154705948976,0.0359775242650285,0.7108120856272898,0.6919810695165935,0.5250157035572471,CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,1
339,0.5295163146910444,0.028670851649475,0.8043809153280218,0.8445737686971959,0.7462552250337489,CC(C(O)=O)N(CC(O)=O)CC(O)=O,1
159,0.052864673358524,0.0530396484728531,0.8029889869287165,0.244012171823555,0.7513594858373007,C=Cc1ccccc1C=C,0
2712,0.5483662831004699,0.0507522488787967,0.8315304356468202,0.844653433388199,0.748790291487145,O=NN(c1ccccc1)c1ccccc1,0
3011,0.5302881200387386,0.0870382856765761,0.8761019908791098,0.8442394791090395,0.7745616574223989,Oc1cc2[nH]c3ccccc3c2cc1C(=O)Nc1ccc(Cl)cc1,0
523,0.3842540701968273,0.0433900392010223,0.7147274373120508,0.8442392071662166,0.7210691723560652,CC(C)=CCOC(C)=O,1
2875,0.3821058473953833,0.0321344777158922,0.8117808188658455,0.6921253562891575,0.7503602900588587,OC1COC2C1OCC2O,1
734,0.381826543930885,0.0264293201387096,0.7147274373120508,0.6921253767264622,0.7146595857441143,CC(O)COCC(C)O,0
2960,0.5348086238159304,0.2082177021756881,0.8717928095748447,0.8454742598636209,0.9560680771016312,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
651,0.3833134815774475,0.0866114312889924,0.7831026992313663,0.8442387834363427,0.949516481734193,CC(CC(=O)Cl)CC(C)(C)C,1
2576,0.996360498930624,0.0342810006782245,0.9110485087133314,0.9965782321222952,0.9821176189106098,O=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F,0
1496,0.3842738170149782,0.0506327973077345,0.8085663414639771,0.8442392974327675,0.7418459170860213,CCOC(=O)c1cccc(O)c1,1
3171,0.0508707440341076,0.2022878305295487,0.8627523362794599,0.1262180908765201,0.7539197124793952,c1cccc2Sc3ccccc3Sc21,0
2723,0.3825604529838768,0.322158829508574,0.8899341326973828,0.8439864566291313,0.9559051605069232,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0
2813,0.5307418765953136,0.0505777468601961,0.8207844630475294,0.8442425121384707,0.7415876062229179,OC(=O)c1c[n+](Cc2ccccc2)ccc1,0
1383,0.0284531468235191,0.9992499330548186,0.7508222412764074,0.0900431440784146,0.7161037268672149,CCCC[Sn](CCCC)CCCC,0
1198,0.3842796348370867,0.0362075668140056,0.7311541612020627,0.8442399000677816,0.7188444236750531,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCO,0
1140,0.3856433577710336,0.207872637618154,0.7875841161544631,0.8451983140395372,0.954470484260256,CCCCCCCCCCCC(=O)OC(C)CS(O)(=O)=O,1
1171,0.0338630545523934,0.0339751368081832,0.7038691215554547,0.0898178805300308,0.521665951856624,CCCCCCCCCCCCCCCCC,1
3083,0.0143912008003612,0.2101955693265653,0.5053886176234343,0.1721215870309829,0.4920357675328105,S=C=S,1
1702,0.3847570744142174,0.03243837241559,0.7632499989519741,0.8445677044815663,0.7225422950242207,COC(=O)CC(=O)CC(=O)OC,1
1401,0.5302541758321326,0.047019254604414,0.8235950036987747,0.8444037587493098,0.7425554613872042,CCCOC(=O)c1c[n]c(cc1)C(=O)OCCC,0
2207,0.2791021256856245,0.0934841316557613,0.817735960842041,0.1280604043016919,0.9507064721114517,ClC(Cl)(Cl)c1ccccc1,1
529,0.3842740947349039,0.0376494116710157,0.8269825461643073,0.8442393375163544,0.9509116437710016,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,1
2697,0.3835983005930239,0.0233085330246079,0.5782266431315041,0.8445113863450637,0.5056267223239961,O=CC=O,1
953,0.3849925712950992,0.0371952815090538,0.8286361265605461,0.8445699514580731,0.9501973667199286,CCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC,1
53,0.3817998510304492,0.0515367890699242,0.7939132672310636,0.3150874522586067,0.7235789032115975,C/C=C/c1ccc(cc1)OC,1
603,0.031231475617911,0.3300327869133272,0.799089567606983,0.091860295448475,0.9522286540816608,CC(C)CP(S)(=S)CC(C)C,1
1902,0.5303108658929485,0.0501987136184554,0.799089567606983,0.1280893649682262,0.94951683735682,C[N+](C)(C)Cc1ccccc1,0
566,0.3842550728158178,0.0330366856958841,0.7508222412764074,0.8442392336585771,0.7199183630590168,CC(C)CC(C)OC(C)=O,1
1006,0.3842347090343474,0.0341400105182127,0.7600258115027629,0.8442422411993666,0.7381186464980565,CCCCC(CC)C(O)=O,1
2485,0.5286372770060797,0.224776502155133,0.9182483132140424,0.8452666394612685,0.9556522666363656,Nc1c2c(c(Br)cc1S(O)(=O)=O)C(=O)c1ccccc1C2=O,0
2944,0.5299299656440044,0.3228048901728467,0.8229284651304064,0.8446542162620201,0.9533622466470916,OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O,0
591,0.3811135201682756,0.0303965511937724,0.6603220506568478,0.6919801728070519,0.7142801443688659,CC(C)CO,1
1617,0.5296166870637355,0.0338676566461996,0.7351084690642866,0.1053347190849891,0.7152090692990711,CN(CCCCCCCCCC)CCCCCCCCCC,1
2906,0.5295150181515673,0.0243815920417763,0.7679607448629481,0.8444081238076497,0.7209097128076745,OCCN(CC(O)=O)CC(O)=O,1
1474,0.3850422231534605,0.0347750832251715,0.8432480289217198,0.8445685114004184,0.951157527283568,CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC,1
1610,0.530366383127542,0.0531542631710683,0.8427688819076392,0.5421598019453003,0.7503097793874539,CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C,0
1194,0.0351648992130795,0.0352812904034314,0.7090915979901077,0.08982888828287,0.5237002400787449,CCCCCCCCCCCCCCCCCCCCCCCC,1
2725,0.529815538221853,0.3215233188467328,0.8494553288296632,0.8439865677779259,0.9535811485491928,O=P1(NCCCl)OCCCN1CCCl,0
918,0.381118554185099,0.0329544044152915,0.7412843120626684,0.691959673343939,0.9495100052144626,CCC(C)(C)O,0
214,0.5607807995401983,0.051134599884307,0.8416362036752756,0.9946949472789496,0.7533465027564192,CC(=O)C(/N=N/c1cc(ccc1OC)[N+]([O-])=O)C(=O)Nc1ccccc1OC,0
2629,0.3832925453910083,0.0454727548287695,0.8314163668286864,0.8442387420580044,0.7483725264488075,O=C1CCCCC1C1CCCCC=1,0
2226,0.2765253180727587,0.2247464900939147,0.5053886176234343,0.0217650700152253,0.4783365852993791,ClCBr,0
637,0.5286357353837938,0.050947463218773,0.7990895676069827,0.3895384136049429,0.739384544081194,CC(C)c1ccc(N)cc1,0
135,0.3819036369955868,0.0379056551153389,0.7336888164624945,0.3147768238191554,0.7165222925004966,C=CCOCC1CO1,0
1884,0.3824681865895472,0.2054757750227947,0.6189721174939861,0.8440039171305445,0.7170600778181059,CS(C)=O,0
122,0.38328582466817,0.0390268000763068,0.6939587569480274,0.844321221987391,0.5200433428714669,C=CCCCCCCCCC=O,1
2828,0.530253780705785,0.0469661020666271,0.8142223601261476,0.8444079455595253,0.742173839281851,OC(=O)c1ccc(c[n]1)C(O)=O,0
2726,0.52893269204346,0.2078540166681074,0.8709444696030337,0.845137956428949,0.9546929056017064,O=S(=O)(CCl)Nc1cc(Cl)c(Cl)c(Cl)c1Oc1cc(Cl)ccc1,0
2249,0.2776879525494906,0.0914961027177082,0.8627523362794598,0.0844533776231057,0.7820922596292341,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
1894,0.5304122959178077,0.0125775991989755,0.7147274373120511,0.0953889500844778,0.9492832493463867,C[N+](C)(C)C,1
1537,0.0187454887095597,0.2006397623405379,0.5053886176234343,0.0895297059243721,0.4783365852993791,CCS,0
538,0.5286342983809784,0.0331793891018516,0.7632499989519741,0.8442422080711063,0.7457167080194562,CC(C)C(N)C(O)=O,1
2693,0.5307245639588811,0.0574025502721902,0.8634011227300756,0.8446388578479447,0.7718980108366309,O=C=Nc1cccc2c1cccc2N=C=O,0
3080,0.5297099856868801,0.2259483468260062,0.8011530786905563,0.0965350175756651,0.7392198475999618,S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1,0
1470,0.3847302360521585,0.3292178894204184,0.82695204349562,0.8444037730861229,0.9524481073389928,CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC,0
497,0.3839537313518772,0.3191037370259451,0.8706274792968328,0.3167074626151931,0.9525495101778668,CC(C)(c1ccc(cc1)OP(OCC1(COC1)CC)OCC1(COC1)CC)c1ccc(cc1)OP(OCC1(COC1)CC)OCC1(COC1)CC,0
332,0.531845060480034,0.0510526231105125,0.8259029945028611,0.8442390465222982,0.7432195375554741,CC(=O)c1ccc(cc1)-[n]1c[n]cc1,1
2608,0.5302533346327718,0.0511643851712519,0.824527572575494,0.8442388984214291,0.7500057292153464,O=C(c1cccc[n]1)c1ccccc1,1
1495,0.3853587800390228,0.0557783943873751,0.8743099597390842,0.8447342760809238,0.7636790952740047,CCOC(=O)c1ccc(cc1C(=O)OCC)-c1cc(c(cc1)C(=O)OCC)C(=O)OCC,1
2898,0.9966918534533278,0.0341947998227414,0.9370679159408888,0.9969001795801292,0.9908067345529658,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
958,0.3848565563708992,0.3213909146191434,0.8400565692330513,0.8439873435143717,0.9524563376231046,CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCCC,0
1108,0.3811146446108022,0.0411621959809268,0.7059279565365552,0.6919807084691264,0.5328306999038244,CCCCCCCC/C=C/CCCCCCCCO,1
3082,0.529701432258745,0.2047422393186116,0.7103878615003509,0.1670782361471729,0.7188356057164633,S=C1NCCN1,0
468,0.5327349378497637,0.0360468647746285,0.7412843120626681,0.6957117292039502,0.9495281584330466,CC(C)(O)C#N,1
3099,0.5511590654869152,0.0112953635797984,0.8427688819076388,0.9951712906455292,0.7420006354416115,[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
1981,0.3833894579832986,0.3221579978477081,0.900920189646393,0.8443340097598886,0.9559152889595603,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,0
389,0.3983675187372406,0.0317998177541958,0.7412843120626681,0.6923053141109965,0.9495100052144636,CC(C)(C)OO,0
364,0.3983679742759904,0.037718891712187,0.8092863430944637,0.6923054740692021,0.9510800341813676,CC(C)(C)CC(C)(C)OO,0
1676,0.5291247135300461,0.2078690755852758,0.7547488632744729,0.845141734749727,0.954463447871677,CNCCS(O)(=O)=O,1
73,0.0337099334741843,0.0338215089193522,0.714727437312051,0.0418542452859788,0.5221448210087278,C1CCCCCCCCCCC1,0
2460,0.5534605844172176,0.0192418796776426,0.7103878615003509,0.3895453337102461,0.7209332760645926,Nc1[nH][n]c[n]1,0
307,0.3842551511743135,0.0348787458104167,0.6797461866305621,0.8442391200325123,0.7179515451434231,CC(=O)OC=C,1
1785,0.3862135364749912,0.2072149672656119,0.7632499989519741,0.8451377736008734,0.9546818913252364,COS(=O)(=O)OC,1
594,0.3846180410996975,0.0516945856422747,0.8411511705192336,0.8444038828208504,0.76176517874546,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,1
2908,0.5295151346602625,0.033515573492951,0.8043809153280219,0.692139756431455,0.7371332259113584,OCCN(CCO)C1CCCCC1,0
2846,0.3856331329327851,0.2079043898419294,0.8508768670427644,0.8451985716956805,0.9556469741998572,OC(=O)c1ccccc1S(O)(=O)=O,0
543,0.0395918465300757,0.0397228903336762,0.843182044765523,0.0914273294376769,0.7385517308226228,CC(C)C1CC2CCCCC2CC1,0
1107,0.5286453718620856,0.0412854249820386,0.7130612426898225,0.8442398576841297,0.7179594433778035,CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O,1
3037,0.5611191451439042,0.0519565450826076,0.8138158024011541,0.6921586178081132,0.7254842068780185,Oc1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccc(O)cc1,0
2006,0.2765390022538372,0.0870212655302085,0.8025770095358827,0.1183557091317772,0.7510724973590714,Cc1cc(Cl)ccc1C,0
85,0.529022022160492,0.0205531085202991,0.7147274373120511,0.3145504634999074,0.5207265915265855,C1COCCN1,0
752,0.3842762459384645,0.0507725865505925,0.8222599030025158,0.8442394631072383,0.7573564790593915,CC/C=C/CC(C)OC(=O)c1ccccc1O,1
1966,0.5302510914149456,0.0460976282757741,0.7508222412764073,0.2440056288537916,0.7209092310151618,Cc1c[n]ccc1,0
1899,0.5303107592298479,0.0196349939965816,0.7508222412764074,0.691980258599313,0.9495111173583264,C[N+](C)(C)CCO,1
830,0.3813005304559915,0.0546996934766982,0.9227536253137636,0.6921402457990509,0.972910684425139,CC12CCC3C(CCc4cc(O)ccc43)C1CCC2(O)C#C,0
638,0.3855075962308407,0.2079071514329228,0.8911734627151793,0.8451425775527304,0.95565121543263,CC(C)c1ccc(c2cc(ccc21)C(C)C)S(O)(=O)=O,0
1915,0.3819804752249021,0.6275944116172214,0.8753587632907883,0.3154389101497978,0.9529597401739895,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0
2199,0.2765344814819857,0.2263153845401149,0.6189721174939861,0.0074075724963627,0.7133708240361367,ClC(Br)Br,0
2541,0.5607743582124649,0.0507534770228264,0.799089567606983,0.3895392082539378,0.723711509330289,Nc1ccc(cc1)/N=N/c1ccccc1,0
2165,0.5286357719054711,0.0518588744716232,0.8163668964617471,0.3895370820473638,0.7632698306319767,Cc1cccc(CC)c1N,0
2358,0.5329276835375873,0.0522067768523419,0.7939132672310636,0.6958805692004392,0.726900166871084,N#Cc1cc(ccc1)C#N,0
2559,0.5307492741394753,0.0450627589666161,0.7838869961866185,0.3897590463737461,0.7506133532833198,Nc1ccc[n]c1N,0
2727,0.3848150413795212,0.2094274399286229,0.799089567606983,0.845137074014658,0.954468893226998,O=S(=O)(Cl)Cc1ccccc1,1
688,0.3811141827264834,0.0362500829395825,0.7738085493124575,0.6919804638026629,0.7162607969074276,CC(CO)CCCC1CCCCC1,1
1079,0.38423445061628,0.0312813722485358,0.7009941500159825,0.8442422225255022,0.7179525296618866,CCCCCCC(O)=O,1
167,0.5327346331346754,0.0440986419058356,0.6603220506568478,0.6957015848008723,0.7180386008543116,CC(=C)C#N,1
2240,0.2778053880773092,0.0897536263215351,0.5053886176234343,0.0248604541078381,0.4783365852993791,ClCCl,0
996,0.3832851995852087,0.0282749587578759,0.6189721174939864,0.8443209912746446,0.5095687940748878,CCCC=O,1
2900,0.3812907932676275,0.0287183278768554,0.6603220506568479,0.6921393001615987,0.5146261173731113,OCCCCCO,1
2954,0.5297112179304526,0.2082020838707318,0.8777762525632259,0.8455533425919652,0.9560181277520362,OS(=O)(=O)c1cc(O)c2ccc(cc2c1)NC(=O)Nc1cc2cc(cc(O)c2cc1)S(O)(=O)=O,0
3148,0.5378160463007378,0.0497359914887893,0.8102092561173374,0.9946941925166112,0.7571942322242586,[O-][N+](=O)c1ccccc1O,0
2531,0.9952319643344864,0.0870199563161417,0.8460879048968513,0.995518627385552,0.9507387802477152,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
1995,0.3832858344891927,0.0524987493663968,0.808615788440967,0.8443212014811012,0.751089986035958,Cc1cc(C=O)ccc1C,1
1670,0.5296453134682859,0.013784259735831,0.6603220506568478,0.8442394110116964,0.7179396955436558,CNC(N)=O,1
1109,0.3811146446108022,0.0411621959809268,0.7059279565365552,0.6919807084691264,0.5328306999038244,CCCCCCCC/C=C/CCCCCCCCO,1
1762,0.3838716020956179,0.2222658704944084,0.7580364791574018,0.3172199676147023,0.7161144661173676,COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC,1
3182,0.5302510006852859,0.0441353196943916,0.7147274373120511,0.2440240134591586,0.5443637495622906,c1cccc[n]1,1
1168,0.3846311078694326,0.036608500773171,0.745291005011713,0.8444048956838017,0.7192604042953351,CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC,1
2041,0.5291369569924607,0.0536939744539431,0.8859583296471283,0.8442395419882747,0.951152275312406,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
1869,0.5290984172323792,0.0558445705151697,0.9107309083494142,0.8444039067335891,0.7787749370391888,COc1ccccc1Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0
2757,0.3845091297183383,0.033364718356743,0.8130825474301537,0.8444294646624366,0.7535593865106698,OC(=O)C(=O)C(O)C(O)C(O)CO,1
2335,0.5607853728660657,0.0877841811108013,0.848527035429265,0.994694757180718,0.7641854948968949,N#CCCN(CCC#N)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
1799,0.3820295831003966,0.0507111749363345,0.818470005801251,0.6919975446216114,0.7514497449055554,COc1cc(COCCCC)ccc1O,1
801,0.5296119643252637,0.201705289778788,0.9132845105617856,0.8445701766511118,0.9509405511637892,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O,0
1476,0.3843221941413555,0.3292180801619055,0.8434457382371836,0.844239363311827,0.9524485636395408,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,0
2476,0.5378213884573961,0.087749980444188,0.8372757053862885,0.9946941977864644,0.763781288467301,Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
2674,0.3834882117292255,0.0590745644759289,0.9105942873058032,0.8444034180798703,0.7781413698562277,O=C1c2ccc3ccccc3c2C(=O)c2ccccc12,0
2992,0.5302513224076137,0.0445788913423446,0.7508222412764073,0.6919972541279228,0.7209092310151618,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
1861,0.3833102561307981,0.0505327910092534,0.7939132672310636,0.8443212189892733,0.7268229057922592,COc1cccc(C=O)c1,1
924,0.0320254887454738,0.0321314889001799,0.6603220506568478,0.091827013970265,0.7142801443688657,CCC(C)C,1
619,0.3846186255295949,0.033012043667052,0.7466273044589343,0.8444037824859427,0.7205995351140706,CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C,1
409,0.3813033341299432,0.0559934731621406,0.8910891884223396,0.6921588239695983,0.9518782461475412,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,0
647,0.3848609651219496,0.3213919902778195,0.8697513762697997,0.8439875863709172,0.9524649447163592,CC(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C,0
2732,0.3847910718057816,0.2082221121329103,0.7765192733640787,0.8451366768000494,0.9546841810561736,O=S1(=O)CCCC1,0
746,0.3811210527545405,0.0528392138482711,0.8381209429234581,0.6919975081566707,0.7590864274986068,CC(c1ccccc1O)c1ccccc1,0
2355,0.5327500931893683,0.0469397677409012,0.7632499989519741,0.695701715726054,0.7218377545004938,N#Cc1c[n]ccc1,0
344,0.384293068246254,0.224771289787467,0.8514143310087698,0.8442391754104699,0.9520995180088312,CC(C)(C(=O)OC)c1ccc(Br)cc1,0
2300,0.999065251011834,0.0327306400776975,0.9627304971232268,0.9991172751706944,0.9892082076507256,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
139,0.3811206093279704,0.0508418314404077,0.7972764080830246,0.6919973107458128,0.7509792588657729,C=CCc1ccccc1O,1
1719,0.9942767689059226,0.050985266471477,0.8278668039862266,0.9946915449940464,0.7576640194412626,COC(=O)c1cc(F)ccc1N,0
2771,0.3846246747277013,0.0300101837243227,0.7564972372582828,0.844407945109513,0.7379040461900956,OC(=O)C(O)CC(O)=O,1
561,0.3811185658901266,0.0537171232668528,0.7840535964297174,0.6919598826476814,0.9497602372471272,CC(C)CC(C)(O)C#C,1
1220,0.3811146365902651,0.0341515151990652,0.7059279565365552,0.6919806964585692,0.5222897485482789,CCCCCCCCCCCCCCCCCCO,1
1377,0.3844994796708105,0.999664270836411,0.8521687387865937,0.8444047454977455,0.9505513682862262,CCCC[Sn](CCCC)(CCCC)OC(=O)C(Br)C(Br)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
35,0.3822856174223692,0.0278875430768084,0.7496124529394003,0.3151436873151277,0.7169282737083705,C(OCCCCOCC1CO1)C1CO1,0
1675,0.5291242425678009,0.0186867324386206,0.6189721174939864,0.6919801893737699,0.5076207192431794,CNCCO,1
1425,0.5295163636065503,0.0494872277900004,0.799089567606983,0.128282072605676,0.739954370688701,CCN(CC)c1ccccc1,0
873,0.0479028199258775,0.0480613719580862,0.799089567606983,0.1069476369436962,0.7398657412383635,CC1CC=C(CC=1)C(C)C,1
1349,0.384255118846136,0.0412457483802932,0.7329787018932332,0.8442394903326391,0.7188400881355229,CCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,1
2346,0.5327349388579212,0.087016466628654,0.7871486481219981,0.695701614222328,0.7231689323181542,N#CCc1ccc(Cl)cc1,0
1240,0.3811142224916088,0.0330680887482895,0.6991089279854041,0.6919805105811917,0.5205821703645551,CCCCCCCCCCCCCO,1
1786,0.3841832649947054,0.3208228881622479,0.6903736904571112,0.8439992195801569,0.7188092920536299,CO[P+](=O)OC,0
607,0.5286339024642777,0.0266531363310281,0.6189721174939861,0.3894348097343002,0.7133708240361367,CC(C)N,1
2420,0.5288058414458479,0.0361862269316449,0.7939132672310636,0.3896435407001207,0.7186382316645663,NCC1CC(CCC1)CN,0
2806,0.3842358156481813,0.0877445392218885,0.8172590092184969,0.8442423299826964,0.7515217093841073,OC(=O)Cc1ccc(Cl)cc1Cl,0
691,0.3842967994729918,0.3292173973083102,0.8165626232318325,0.8442425573791694,0.9524458723769296,CC(CSP(=S)(OCC(C)C)OCC(C)C)C(O)=O,0
1851,0.5607837883012712,0.0870797897767409,0.8853090429696971,0.8445715794445092,0.7766357510882439,COc1ccc(cc1/N=N/c1c(O)c(cc2ccccc21)C(=O)Nc1cc(Cl)c(cc1OC)OC)C(=O)Nc1ccc(cc1)C(N)=O,0
744,0.3836578860842876,0.0521529537763612,0.8507860962962277,0.8444049069019621,0.7587440561836043,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
375,0.2765347773794975,0.0867612976024041,0.7147274373120511,0.0932734479154862,0.9492832493463867,CC(C)(C)Cl,0
1633,0.5302941546097046,0.5969319828779174,0.9045481617778912,0.8450792816041146,0.7885991814143298,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
2263,0.2776159813383652,0.0903725136978268,0.8627523362794606,0.1126262604415143,0.7651362381532022,Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1,0
2235,0.3816562923663258,0.0863664736779755,0.8342349459491164,0.3144972403100426,0.7487827151760411,ClCCOC(c1ccccc1)c1ccccc1,0
360,0.3833132106332284,0.0866100317350399,0.7679607448629481,0.8442386884413877,0.9495159233835356,CC(C)(C)CC(=O)Cl,0
2895,0.3826581668070568,0.0319812807167685,0.8496977701270644,0.692615515440205,0.7527750794453382,OCC1OC(O)C(O)C(O)C1O,1
1431,0.529550363795507,0.0250865515067442,0.7297649316130724,0.3894780014585133,0.7160789066873148,CCN(CCCN)CC,1
1905,0.533015938712214,0.054248053767994,0.8263638867892068,0.8444061413213746,0.9497475738919172,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
708,0.3812987877431468,0.0552314501449233,0.8169971166690999,0.6921195811097924,0.950273409751132,CC(O)(CC(C)C)C#CC(C)(O)CC(C)C,0
1810,0.5327356322373169,0.051515447866075,0.8402925854613678,0.6957096520411877,0.76392495982626,COc1cc(cc(OC)c1O)C#N,1
969,0.5296913941455021,0.0573762657647795,0.895288643363033,0.1663328641652928,0.9499776857688168,CCC1(C)Nc2cccc3cccc(N1)c32,0
1067,0.3842538508428013,0.0327180536700049,0.7614183860704765,0.8442390756746105,0.7205045327829355,CCCCCC1CCC(=O)O1,1
217,0.5611324907691926,0.0874735748674611,0.8550830001726627,0.8447359890974226,0.7543469392287516,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
3167,0.0603640984746745,0.0605638956995673,0.8835162479434293,0.1267776975020864,0.7811507983801645,c1ccc2c3c(cccc31)-c1ccccc1-2,0
2288,0.5446581733082181,0.0873709251023271,0.8165653728002419,0.1785771953328207,0.7517564942432371,Clc1ccccc1NNc1ccccc1Cl,0
1094,0.529627151724748,0.0412334656823957,0.7735747452173407,0.8444061750509859,0.7383360746718519,CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CC(O)=O,1
596,0.3842538862577074,0.0304701869775468,0.714727437312051,0.8442391695574543,0.7180361961384486,CC(C)COC(C)=O,1
1289,0.3846206843722917,0.0517839475175583,0.8402734648394178,0.8444043717282614,0.7617596694447429,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,1
414,0.3821589688847657,0.0558519438571079,0.8947072541260874,0.6921585575091698,0.9511060035416942,CC(C)(C)c1cc(cc(-c2cc(cc(c2O)C(C)(C)C)OC)c1O)OC,0
804,0.5297537865785777,0.0532114937549865,0.963853140968488,0.8449016814082282,0.9536568233077796,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
2098,0.0512432428300058,0.051412851222585,0.7755101766658687,0.1223400589536385,0.7226892769871818,Cc1ccc(C)cc1,1
1948,0.2767350344061778,0.0877727648898227,0.8090074830168518,0.1221651167715007,0.7630870132144979,Cc1c(Cl)cccc1Cl,0
1233,0.3811215550300399,0.0507525905157072,0.7913249858332091,0.6919977949622059,0.7264303905543759,CCCCCCCCCCCCCCCc1cccc(O)c1,1
2929,0.5333820390526505,0.0301401996288803,0.8783419065757779,0.8445727431469805,0.7841254719645194,OCC[n]1c(=O)[n](CCO)c(=O)[n](CCO)c1=O,0
3156,0.0617485638449464,0.0619529434680865,0.8917236081099371,0.12729483238945,0.7814289440830136,c1c2-c3cccc4cccc(c43)-c2cc2ccccc21,0
2815,0.5305442861710801,0.0371663873081583,0.7840535964297177,0.8442422935741756,0.740838699690153,OC(=O)c1c[n]cc[n]1,1
912,0.3849817922256489,0.0277746414001446,0.7412843120626682,0.8444037037716376,0.721320484242269,CCC(=O)OC(=O)CC,1
1351,0.3850085626344732,0.0517080550081062,0.8409708563992949,0.8445686552431206,0.7617646042619071,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,1
1115,0.0318115724221352,0.0319168645419552,0.6797461866305619,0.089806054446833,0.5174982171112961,CCCCCCCCC,1
562,0.3832930842933049,0.0338585752997299,0.7147274373120511,0.8442387538807856,0.7192147827242851,CC(C)CC(C)=O,1
3118,0.5380991938234265,0.0497947091029223,0.8177359608420413,0.9948527154682372,0.743993899632863,[O-][N+](=O)c1cc(ccc1)[N+]([O-])=O,0
2866,0.3812908364300944,0.0395077526193866,0.6439471700538358,0.6921393397456748,0.5304024892480823,OC/C=C/CO,0
1950,0.3813002569424824,0.0530659689749406,0.8451190867984808,0.6921572774000002,0.7739604517995615,Cc1c(O)cc(C)c(O)c1C,0
1907,0.531199482571787,0.0313377436542622,0.7476680037448915,0.8442395933082003,0.721318241617575,C[N+](C)=CCC(O)CC(N)=O,1
628,0.5535758682899741,0.0877601372625037,0.8695227139038818,0.8442412861677471,0.950711987069551,CC(C)Oc1cc(c(Cl)cc1Cl)-[n]1[n]c(oc1=O)C(C)(C)C,0
787,0.5290258224207696,0.0362904243913123,0.8555895553936463,0.6919662325623882,0.951205161940619,CC1(C)CC(O)CC(C)(C)N1,0
391,0.3970913948710701,0.0325134107138057,0.7857324789593177,0.3288480294062852,0.9498841472388292,CC(C)(C)OOC(C)(C)C,0
104,0.3842052617766716,0.0414306587527463,0.8496902444869401,0.3169603487836886,0.950192996914922,C=C1COC2(OC1)OCCCO2,0
696,0.3842347714469745,0.0865467851423857,0.7147274373120511,0.8442421135853329,0.7373682436332522,CC(Cl)C(O)=O,1
1340,0.5290340805662872,0.0528566252529054,0.7274668836213795,0.8442392643099521,0.7188338094362152,CCCCNC(=O)OCC#C,0
2859,0.3818190442521914,0.0332865595005005,0.7763958411270011,0.692141190687877,0.7164000737281098,OC(COC1CCCCC1)CO,0
2436,0.5294230216971125,0.0253424886177027,0.6939587569480274,0.389644143829049,0.5196594845492032,NCCCNCCNCCCN,1
1406,0.3817277487464561,0.0246881321487028,0.6603220506568479,0.6919802851503892,0.5146261173731113,CCCOCCO,1
1868,0.5286358973380318,0.0497448849799271,0.7939132672310636,0.3895381832532772,0.7509737381052584,COc1ccccc1N,0
569,0.5290341121731874,0.0376482478240101,0.8623245000628887,0.8446005064614643,0.7479026325536959,CC(C)CC(NC=O)C(=O)OC(CC1OC(=O)C1CCCCCC)CCCCCCCCCCC,0
649,0.532734921213271,0.0439805097064023,0.731813109192967,0.6957016450350743,0.7210440901208466,CC(CC#N)CCC=C(C)C,1
1663,0.530319927116456,0.0501212926385269,0.8262298123222711,0.8442391858996035,0.7419461854937953,CNC(=O)c1cc(cc[n]1)Oc1ccc(N)cc1,0
2873,0.3811157962572533,0.0332008256274374,0.7508222412764073,0.6919660583396872,0.7152030705211436,OC1CCCCC1,1
3041,0.5302538273483632,0.053585567923631,0.8605725606097002,0.6921582523649776,0.7554898439461727,Oc1ccc(cc1)C(c1cccc[n]1)c1ccc(O)cc1,0
2126,0.5290244303623033,0.0506710483987519,0.7871486481219984,0.1651808755825484,0.7231673285083038,Cc1ccc(cc1)NCC,0
2083,0.5296777980296268,0.0568207394527448,0.9412641698479836,0.8442400892442818,0.9538179925791952,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(C)C1CCCCC1,0
2122,0.3842348983935197,0.0514272634480807,0.799089567606983,0.8442423051881496,0.7409308013048543,Cc1ccc(cc1)C(O)=O,1
313,0.560796214437961,0.2049594962096183,0.8452939895093865,0.84424009378509,0.7582221623968514,CC(=O)OCCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
694,0.2792473154237105,0.0936032248410215,0.799089567606983,0.0885220532587436,0.9509593347399404,CC(Cl)(Cl)CC(Cl)(Cl)Cl,0
2028,0.3811206944476937,0.0870426677406037,0.8025770095358827,0.6919973050598168,0.7510724973590714,Cc1cc(O)ccc1Cl,0
1449,0.5290317997263134,0.0237410507744337,0.6797461866305622,0.8442388704173494,0.7179508187642851,CCNC(C)=O,1
2076,0.5288099902963794,0.0549850920226681,0.8462788423847414,0.3897074017965357,0.7530476010130289,Cc1cc(ccc1N)-c1cc(C)c(N)cc1,0
1567,0.5324818259513733,0.0188941132245241,0.7564972372582828,0.5423388482326238,0.7379800388602422,CN(C)C(=N)NC(N)=N,0
1596,0.5297530096330769,0.0194707656041333,0.6797461866305621,0.3894777946155709,0.7142917987575843,CN(C)CCN,0
2847,0.3845822822922846,0.21651415676891,0.8358817440392352,0.8444084489278012,0.7584332716231535,OC(=O)c1ccccc1SSc1ccccc1C(O)=O,1
2144,0.5291049944681538,0.2079062139361102,0.8412574834682529,0.8451984613801504,0.9556197104383336,Cc1ccc(cc1N)C(=O)Nc1ccc(cc1)S(O)(=O)=O,0
379,0.5337617634599958,0.0538756866475738,0.850089531863666,0.844571869965459,0.9495282723864996,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
246,0.5290345209599971,0.0507762499049712,0.808822213428864,0.8444035074535696,0.7510876786175924,CC(=O)CC(=O)Nc1ccccc1C,1
2266,0.2791888411156376,0.0935901486657335,0.8393135162503932,0.1177146023503354,0.9507079210286938,Clc1cc(ccc1Cl)C(Cl)(Cl)Cl,0
1968,0.0439969422514399,0.2049074275989052,0.7103878615003509,0.116107045403379,0.7209332760645926,Cc1c[s]cc1,0
2513,0.5286360473878884,0.0507191060687898,0.8015088924068288,0.8442423281652702,0.7415013020806622,Nc1cc(ccc1)C(O)=O,0
1598,0.5299126133886212,0.0202149873284405,0.7147274373120511,0.3145510136384196,0.7146404237931119,CN(C)CCOCCN(C)C,0
2431,0.5288055867125143,0.0299717962705096,0.6716240987153574,0.3896433581136069,0.5163127876366326,NCCCCCCN,1
3044,0.5295292516581469,0.0561023315720433,0.9315421853893252,0.8442397460672162,0.9548902711095258,Oc1ccc(cc1)C1(c2ccccc2C(=O)N1c1ccccc1)c1ccc(O)cc1,0
2313,0.9950978701886196,0.0194244853707037,0.7147274373120511,0.995423162622914,0.7355141257349201,FC(F)C(F)F,0
2454,0.546318876140965,0.2081664642947999,0.8482463244819914,0.8454616277430815,0.9562322892134908,NNS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NN,0
3062,0.5302546743079537,0.0543188381298514,0.8402925854613678,0.6919973684071458,0.7654490148963703,Oc1cccc2ccc[n]c21,0
243,0.529034582417014,0.0518479003437015,0.8207143393407161,0.8444035714298899,0.7515396896813427,CC(=O)CC(=O)Nc1ccc(C)cc1C,0
548,0.5290328638997819,0.0381162689489041,0.8397539498577121,0.8444264353578721,0.7460000471750187,CC(C)C1CCC(C)CC1OC(=O)C(=O)NCC,1
2582,0.3853553058205001,0.2012321056174402,0.8350776455071538,0.8447335848146982,0.95019669035589,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0
1097,0.3842939170646375,0.0411854942108241,0.7216664340680823,0.8442393985107943,0.718827567653001,CCCCCCCC/C=C/CCCCCCCC(=O)OC,1
2747,0.5533255219499242,0.0434200478850459,0.7755101766658687,0.8444046391590678,0.7261776426373451,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
1156,0.3842552422922476,0.0336675255099856,0.7431530769689633,0.8442393291663444,0.7199410038766831,CCCCCCCCCCCCCC(=O)OC(C)C,1
2384,0.5288146145955741,0.0311325175709895,0.7528664876490262,0.8444057192901522,0.7377612306334922,NC(=O)CCC(N)C(O)=O,1
1379,0.3841678586492039,0.9994801193275624,0.8482616329672057,0.8442396387947171,0.9502000349594552,CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1O,0
951,0.3849926495420117,0.0410852311933188,0.8320426145870118,0.844570017306645,0.9507638060381208,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
530,0.3842829735704303,0.0493726801475833,0.7745379045759858,0.8442392297117107,0.7378237621317876,CC(C)C(=O)OCCOc1ccccc1,1
43,0.052064582838246,0.0522369097582031,0.799089567606983,0.1289964177451647,0.7242615754505212,C(c1ccccc1)c1ccccc1,0
309,0.3846630569136446,0.0258166497006623,0.7598191288715919,0.8444037786597003,0.7199029072073372,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
3141,0.5378160832736154,0.0885033508529555,0.8284886942854307,0.994694158128657,0.7661056714446693,[O-][N+](=O)c1cccc(Cl)c1Cl,0
1468,0.3842530104782105,0.2247617100740669,0.7920448398680463,0.8442389984073766,0.9506973882624928,CCOC(=O)C(C)(C)Br,1
1993,0.3848598873302373,0.3213915957428421,0.8599991745372895,0.8439874901624183,0.9524632196783938,Cc1cc(C)cc(c1)OP(=O)(Oc1cc(C)cc(C)c1)Oc1cc(C)cc(C)c1,0
644,0.3811209109242974,0.052219675541802,0.8427688819076392,0.6919973499077441,0.7680661190697791,CC(C)c1cccc(C(C)C)c1O,0
37,0.3828622911090082,0.3188968101463265,0.7990895676069828,0.3156011393816484,0.7228936163203701,C(OP(OCc1ccccc1)OCc1ccccc1)c1ccccc1,1
1880,0.553675848245053,0.2079719800854951,0.8822218640841837,0.8451387434069177,0.9545125789186631,CS(=O)(=O)OCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl,0
729,0.5295144296051193,0.0262089161616063,0.756497237258283,0.6922940998657441,0.717874990089172,CC(O)CN(CCO)CCO,1
283,0.5607881473360008,0.0535560918167034,0.8610098065039807,0.9946950169587452,0.7646798083084477,CC(=O)Nc1cc(ccc1/N=N/c1c(cc(cc1C#N)[N+]([O-])=O)C#N)N(CCC)CCC,0
979,0.5327345419283818,0.0328332146823964,0.6189721174939864,0.6957013785661473,0.5137113699786181,CCCC#N,0
791,0.3812995336172546,0.0444361336725471,0.924100888286396,0.6921198549130742,0.9554605464720716,CC1(C)CCCC2(C)C1CCC(C)(O)C2CCC(C)(O)C=C,0
635,0.3832859222156335,0.0516020795319133,0.8043809153280218,0.8443212337732857,0.7393932488979758,CC(C)c1ccc(C=O)cc1,1
800,0.5295766337699348,0.2017031705040225,0.9065306223179616,0.844405497723705,0.950938050824859,CC1(C)SC2C(N)C(=O)N2C1C(O)=O,0
1356,0.3846191664650007,0.0523552968986383,0.8416663194086694,0.8444040992081989,0.7617675363947677,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1
2746,0.530251258468537,0.0461248664517087,0.7508222412764073,0.8442401401171764,0.7244181922789384,O=c1cc[nH]cc1,1
496,0.3855865528689355,0.3216246605097418,0.8739166836024024,0.8441515743928578,0.9531252851504686,CC(C)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
972,0.5297167972644163,0.0511074507522172,0.8971733868843574,0.8445684325441245,0.953690318134373,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
1977,0.5295169646121871,0.053557568753485,0.8586033309578045,0.3150878061923539,0.7598328331740427,Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(cc1)OC,0
1699,0.3842922232402164,0.0443438434315062,0.7653882954921508,0.8442391228580415,0.7256708757550657,COC(=O)C=C1CCCC1,1
1317,0.3806451131321906,0.626317229685893,0.806547306857757,0.6918955137675924,0.9499674217448448,CCCCCC[Si](O)(CCCCCC)CCCCCC,0
1324,0.3842527820956496,0.0293296996568487,0.7170837572835824,0.8442390486769038,0.7188221557949468,CCCCCOC(=O)CC,1
2776,0.384579765317647,0.0426059346977208,0.8300115097161912,0.84440783912001,0.7510451300054249,OC(=O)C1CC=CCC1C(O)=O,0
1542,0.5378131761154314,0.0191719929467736,0.6603220506568478,0.9946939914475588,0.7179396955436558,CC[N+]([O-])=O,0
1821,0.5378214305339926,0.050105259922513,0.825268173859868,0.9946942140920296,0.7519405459046522,COc1cc(ccc1N)[N+]([O-])=O,0
2229,0.3817108327957066,0.0863613671570388,0.6949742674640271,0.3145615011600058,0.7165094488188296,ClCC1CO1,0
2156,0.3817246161521428,0.0558980128791908,0.9114928454425572,0.6919978402455076,0.950973320518945,Cc1ccc2c(c1)-c1c(O)cc(CCCCC)cc1OC2(C)C,1
1337,0.5607862756303756,0.0537485441546032,0.8591557169469891,0.994695049344314,0.7646729499969258,CCCCN(CCOC(C)=O)c1cc(C)c(cc1)/N=N/c1c(cc(cc1C#N)[N+]([O-])=O)C#N,0
2074,0.9952321008763318,0.0870484481201911,0.8439707639844158,0.9955192095059936,0.9507144235848182,Cc1cc(ccc1Cl)C(=O)C(F)(F)F,0
3144,0.5378156668655061,0.049419658147476,0.7840535964297177,0.9946941118798808,0.740838699690153,[O-][N+](=O)c1ccccc1,0
59,0.3819036124804174,0.0363417056867942,0.8293514533326769,0.3147175546242509,0.7401863018753985,C1C2OC2CCC1C1CO1,0
2855,0.3820624198853162,0.0316022909077688,0.8029889869287169,0.6927799878771003,0.7496672686596368,OC(CO)C(O)C(O)C(O)CO,1
30,0.3811135071831337,0.0528491950163142,0.5782266431315041,0.6919803437270996,0.5090690897319258,C#CCO,1
190,0.5305237700465351,0.0425677348122443,0.7472346436411996,0.8445577797446069,0.7394784023871056,CC(=C)C(=O)OCCN=C=O,1
3111,0.5378162354332825,0.087015724989916,0.8237376475388088,0.994694215700464,0.7575466554354704,[O-][N+](=O)c1cc(Cl)ccc1O,0
2663,0.3849842437465574,0.0870233342744072,0.8450773999302634,0.8444039713888394,0.762408103683154,O=C1OC(=O)c2cc(Cl)ccc12,0
593,0.3842527851534241,0.0387273898083039,0.7274668836213798,0.8442391064685193,0.7189291050594827,CC(C)COC(=O)C=C,1
1088,0.3842922234968347,0.0317518789371995,0.7185713502454882,0.8442390803087096,0.7188226305374615,CCCCCCCC(=O)OC,0
1072,0.0308657951093469,0.03096795683068,0.6603220506568479,0.0898076026806057,0.5146261173731113,CCCCCCC,1
1369,0.3848397388823499,0.3215055452718993,0.7840535964297174,0.8439891755005018,0.9522203399553838,CCCCOP(O)(=O)OCCCC,0
2958,0.534829716095456,0.2088211364135665,0.8717181016588897,0.8461389385768701,0.956861447338877,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
3015,0.5316448982503164,0.0578112060065725,0.8657073659169607,0.844405132094207,0.7608652499884981,Oc1cc2ccccc2cc1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1,0
3095,0.0491757302591078,0.2006819250656695,0.7508222412764073,0.1280611245662367,0.7209092310151618,Sc1ccccc1,0
264,0.5296281936990654,0.0494894293161463,0.8043809153280223,0.8442389714596128,0.747569180907838,CC(=O)N(C)c1ccccc1,0
1877,0.0021363463903976,0.2006246523385735,0.3573637186560255,0.0882987968356971,0.2623724541963277,CS,1
2146,0.5288151344102787,0.0518263682424143,0.8192404277822304,0.8442395209433564,0.7516018825217341,Cc1ccc(cc1N)C(N)=O,0
2550,0.5286362439561221,0.2079034622799828,0.826037796866572,0.8451420339754008,0.9556164404839568,Nc1ccc(cc1)S(O)(=O)=O,0
1735,0.3817983095494699,0.0318634090215322,0.7412843120626684,0.3149294149170676,0.9495100052144626,COC(C)(C)C,0
1491,0.3853473577830928,0.0877891454531613,0.850886098206612,0.8444049234548547,0.7641918891420437,CCOC(=O)c1cc(Cl)c(OC(=O)OCCCCCCCCCCCCCCCC)c(Cl)c1,0
2281,0.2765395896538778,0.0870983976530766,0.8402925854613678,0.1271179224252947,0.7654490148963703,Clc1cccc2ccccc21,0
2152,0.5378165189654291,0.0517748506927546,0.8354260897874758,0.9946944152687393,0.7578144314138742,Cc1ccc(cc1[N+]([O-])=O)C(O)=O,0
870,0.3849831018768777,0.0384757990016428,0.8450773999302628,0.8444038695794767,0.751998544404929,CC1CC2C(CC1)C(=O)OC2=O,0
740,0.3811224715574544,0.0567002224155537,0.8935291839624272,0.6919981767955997,0.7777968378762052,CC(c1c(C(C)c2ccccc2)c(O)ccc1C(C)c1ccccc1)c1ccccc1,0
844,0.0471334160353846,0.0472894214419337,0.9128724966759202,0.1056342373861497,0.9520810718539846,CC1=CCC2CC1C2(C)C,1
1714,0.3852146459274466,0.0119539725975643,0.6903736904571112,0.8442393119096356,0.7188092920536299,COC(=O)OC,1
353,0.5295191818353335,0.0543060437567833,0.893800906994017,0.8444516408705951,0.9535208727073244,CC(C)(C)C(c1ccccc1)C(=O)OC(CCC=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,0
606,0.2765285538197197,0.0865611230659319,0.6189721174939861,0.0914280437930041,0.7133708240361367,CC(C)Cl,1
1750,0.5295281274703472,0.0519692736908058,0.8666051783764664,0.8444036384730564,0.7703379065539938,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0
2874,0.3811162921953439,0.034021460291628,0.7391827820308666,0.6919662805689503,0.7152054263007344,OC1CCCCCCCCCCC1,1
3180,0.0566833394699068,0.0568709538667076,0.8229284651304061,0.1287395964959658,0.7538706052882063,c1cccc2ccccc21,0
2268,0.5302670574813138,0.0871773455194902,0.827666381975847,0.3168085671701603,0.7553912696708789,Clc1cc2oc(Cl)[n]c2cc1,0
141,0.5295253768888797,0.0356031498591721,0.7676385979930546,0.8442386856482926,0.7385658463063698,C=CN1CCCC1=O,1
1017,0.3811138439835635,0.0333673912586808,0.7297649316130724,0.691980319250659,0.7160789066873162,CCCCC(CO)CC,1
3066,0.3811204824524399,0.2247705562564746,0.7838869961866185,0.6919972062041619,0.7506133532833198,Oc1ccccc1Br,0
3092,0.2774609413767308,0.2006858874814356,0.8627523362794598,0.0843861370067546,0.7820922596292341,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
253,0.384836082764973,0.0319592460426006,0.7532209481799723,0.8447320636106701,0.7216784806073017,CC(=O)CC(=O)OCCOC(=O)CC(C)=O,1
3160,0.0583237841838883,0.2165152771455791,0.8466625385382274,0.1281799406779971,0.7551919976660195,c1c2ccccc2ccc1SSc1cc2ccccc2cc1,0
770,0.3832942673572224,0.0498312048048347,0.912671838185224,0.8442391329384809,0.9549646660940376,CC1(C)C2CC3(CC(C(C)=O)=C2C)C1CCC3C,0
672,0.3842788023899994,0.045374932441313,0.9345337823455928,0.8442430997848105,0.9527253522135924,CC(CCC(O)=O)C1CCC2C3C(CCC21C)C1(C)CCC(O)CC1CC3O,0
1409,0.5302517176027703,0.0870357821032442,0.8385704512708677,0.2440246630833981,0.743866684206926,CCCc1cc(Cl)cc(c1)-c1cc[n]cc1,0
1559,0.0513788503446634,0.0515489075802763,0.8029889869287165,0.125499127056783,0.7513293517557508,CCc1ccccc1CC,0
3115,0.5381006764260063,0.0510196341955753,0.8427688819076388,0.994853271396006,0.747155954881644,[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,0
2955,0.5348297165776086,0.2088211606527231,0.8717878140519864,0.8461389385641291,0.9568618306538412,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
986,0.0427983750349525,0.0429400320260792,0.7364623447481934,0.2422937448928,0.7194321948512213,CCCC(C)CC(C)=C,0
1434,0.5295166980360464,0.0863624964740721,0.8159643831010845,0.8443213273599863,0.7400691283716165,CCN(CCCl)c1ccc(C=O)cc1,0
2651,0.5297157416155089,0.0285410589004829,0.799089567606983,0.8445676439330185,0.7237808356758131,O=C1NC(=O)CC(=O)N1,1
2441,0.52910173995603,0.0202070045428926,0.6603220506568479,0.691980305066432,0.5146261173731113,NCCNCCO,0
2762,0.99833422058762,0.0363898990484625,0.9613551383057084,0.9984430536538194,0.9949535257092272,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
2334,0.5329272469887112,0.0345413983184903,0.6716240987153574,0.6958801068731484,0.5195805529315484,N#CCCCCC#N,1
505,0.3843245653715876,0.0490429861810942,0.8611712941659817,0.8444036940089972,0.9525237995571062,CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,0
1830,0.3833102047000074,0.0505231907608636,0.7913175377868521,0.8443212189970999,0.7235537151583586,COc1ccc(C=O)cc1,1
2414,0.528634925173666,0.0410465374257643,0.8971733868843577,0.3894144974514099,0.9499800162667764,NC12CC3CC(C1)CC(C2)C3,0
1550,0.3834877861265511,0.0554166226715433,0.8970316934770203,0.8444032698398798,0.7702315715737731,CCc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
1756,0.5607857788608999,0.2247742374617856,0.8720648814104818,0.994853784266158,0.7723485425283909,COCCCNc1ccc(/N=N/c2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c2ccccc21,0
875,0.3811161747766922,0.0439908877971958,0.8229284651304064,0.6919662281490582,0.7463479751681535,CC1CCC(C(O)C1)C(C)=C,1
942,0.3842343946029234,0.0334984750673013,0.7508222412764073,0.8442421788512009,0.7381121442963864,CCC(CC)C(O)=O,1
841,0.3849834224402766,0.0475190280144714,0.8730029044202429,0.8444039431133956,0.7617951051442052,CC1=CC2CC1C1C2C(=O)OC1=O,0
2888,0.381327389776728,0.0870415010549116,0.8154480320266532,0.6921411299395712,0.756781221395199,OCC(O)c1ccccc1Cl,0
323,0.3971947288238731,0.0318380094035936,0.7632499989519744,0.8442392258721567,0.9495117477920976,CC(=O)OOC(C)(C)C,0
2110,0.3811207016118438,0.0870437422115235,0.8025770095358823,0.6919973050230097,0.7510724973590696,Cc1ccc(O)cc1Cl,0
2834,0.5302569902361802,0.0867703742931329,0.8015088924068292,0.8442423123733567,0.7415013020806617,OC(=O)c1cccc(Cl)[n]1,0
1845,0.53203323886386,0.055923519979959,0.9044272571899584,0.8444068518256587,0.9537191702921624,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1ccc(NC(=O)c2ccccc2)[n]c1=O)(c1ccccc1)c1ccc(cc1)OC,0
510,0.3832853945658399,0.0436669672789731,0.6797461866305621,0.8443211087110485,0.7210130790639452,CC(C)=CC=O,1
3018,0.3842557968147981,0.0574400542482848,0.8571511354080972,0.8442425811605658,0.7603932131720775,Oc1cc2ccccc2cc1C(O)=O,0
992,0.3813027182932016,0.0557924851313829,0.8890651032669447,0.6921586505501031,0.9511048470539512,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c1cc(c(O)cc1C)C(C)(C)C,0
1013,0.5290147262943905,0.2078753334606365,0.8400565692330522,0.8451377616572766,0.9558365742002242,CCCCC(CNS(=O)(=O)c1ccc(N)cc1)CC,1
1267,0.3811140573898934,0.0325251254446186,0.6939587569480274,0.6919804363513999,0.5196594845492032,CCCCCCCCCCCO,1
380,0.5290248769406873,0.0516427475393709,0.8320541333117992,0.6923014486323545,0.9495139507359563,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
272,0.560780841891563,0.2085605319067388,0.8677070551923192,0.8458910509587578,0.9563075532500984,CC(=O)Nc1cc(N)c(cc1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O,0
1084,0.0313898117232085,0.0314937078705971,0.6716240987153574,0.0898053232355526,0.5163127876366326,CCCCCCCC,1
820,0.3833091114960489,0.0480810280915194,0.9256341363851552,0.8442391279961099,0.9527436915928122,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0
652,0.5327351965650866,0.0507781469298084,0.817735960842041,0.6957016662425172,0.9497618349813324,CC(CC(C)(C)C#N)c1ccccc1,0
437,0.3842353766088724,0.0519916533752402,0.8342349459491162,0.844242403877715,0.9507075394702418,CC(C)(C)c1ccc(cc1)C(O)=O,0
617,0.3811162307640026,0.0262449816937126,0.6189721174939861,0.6919661572374946,0.7133708240361367,CC(C)O,1
263,0.5297276868979308,0.0236655685867679,0.7147274373120511,0.8442387980767712,0.7373682436332525,CC(=O)N(C)C,0
1889,0.0025955351771982,0.216717725895135,0.5782266431315041,0.0875447612084519,0.4990038092811717,CSSC,0
1098,0.3842939170646375,0.0411854942108241,0.7216664340680823,0.8442393985107943,0.718827567653001,CCCCCCCC/C=C/CCCCCCCC(=O)OC,1
2822,0.5607792605089634,0.2078780916712581,0.8507149479258304,0.8451954406257021,0.9558444495667904,OC(=O)c1cc(ccc1O)/N=N/c1ccc(cc1)S(=O)(=O)Nc1cccc[n]1,0
1536,0.3818940472087497,0.0496267754436002,0.8087417589559887,0.314889046755389,0.75133956048816,CCOc1ccccc1OCC,0
3005,0.3814845605575394,0.049951690392484,0.799089567606983,0.6923180594537638,0.7306881852934718,Oc1cc(O)cc(O)c1,1
1726,0.3846581654703351,0.0514467036721515,0.82086758558932,0.8444034932384481,0.7425423090360227,COC(=O)c1ccc(cc1)C(=O)OC,1
2528,0.5288108774161446,0.0892088839387687,0.8569880434340338,0.3897076265430758,0.7710978738076554,Nc1ccc(Cc2ccc(N)c(Cl)c2Cl)c(Cl)c1Cl,0
1689,0.3846570353412715,0.0406982069786518,0.7367048952857865,0.8444032894553337,0.7197164583637558,COC(=O)/C=C/C(=O)OC,1
952,0.384989489813182,0.0363565446692759,0.8286242165705578,0.8445693890784338,0.9501961998497884,CCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC,1
2256,0.2768247676101709,0.2247708280115109,0.8025770095358827,0.1176982027145913,0.7510724973590714,Clc1cc(Br)ccc1Cl,0
655,0.3842546961226687,0.037660881870532,0.7800043332368488,0.8442393294381234,0.9495168259554558,CC(CC(C)(C)C)CCOC(C)=O,0
326,0.3846021785119391,0.0506538480080724,0.8243550896113913,0.844405802035793,0.7575106481383906,CC(=O)Oc1ccccc1C(O)=O,1
754,0.3811136553028684,0.0406135210478921,0.6603220506568479,0.6919802636354375,0.5311882659177003,CC/C=C/CCO,1
667,0.3811210774915685,0.0522558707466839,0.8480430988305735,0.6919974244830919,0.7681440532280482,CC(CC)c1cccc(C(C)CC)c1O,0
2976,0.3811210065756891,0.2258269175662092,0.8627523362794598,0.6919972687203111,0.7820922596292341,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0
915,0.3842532190616414,0.0501767710044201,0.7763958411270016,0.8442391299909842,0.7218850500649358,CCC(=O)OCc1ccccc1,1
641,0.530525727254342,0.050996026597932,0.8062200476425063,0.8444720390401126,0.7393951632735334,CC(C)c1ccc(cc1)N=C=O,0
1685,0.5291270416982834,0.0507323567591128,0.8177359608420413,0.8442423433073585,0.7574434716837215,CNc1ccccc1C(O)=O,1
3157,0.0629576888763043,0.0631660705442296,0.89180389609892,0.1280702196889756,0.7624741921440967,c1c2cc3cc4ccccc4cc3cc2cc2ccccc21,0
2962,0.5607935003903615,0.2094113890391309,0.9104254833766756,0.846909665800107,0.9575629091181298,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
2090,0.5324328333161104,0.0534853931345694,0.9032058355902588,0.8444082708915055,0.775643606825737,Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO,0
2824,0.3845811735440563,0.0577270016448802,0.8563332837398153,0.8444082017875387,0.7553877429202543,OC(=O)c1cc2ccc(cc2cc1)C(O)=O,0
2924,0.3817342771529017,0.0569930036721575,0.8385279607547237,0.6919805943784072,0.754290765159197,OCCOc1cc2ccccc2cc1,0
462,0.9953152497949564,0.2085067900229347,0.8634882034437866,0.9956017742823138,0.9556724060319144,CC(C)(F)CC(NC(c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(O)=O,0
654,0.3862025912619162,0.2073685125060602,0.8159408680425446,0.845143217775767,0.954514653813989,CC(CC(C)(C)C)CCC(COS(O)(=O)=O)C(C)CC(C)(C)C,0
805,0.5297534796102359,0.0531900100887836,0.9563716878539084,0.8449008299215612,0.9536335173300092,CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)c2c1cccc2O)N(C)C,0
1511,0.3848416653941635,0.0370407971582735,0.8239239930444847,0.8444043996980097,0.7393956616796253,CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC,0
312,0.5607836142747478,0.087049183134951,0.8434564978886506,0.994694902413708,0.7531842406497801,CC(=O)OCCN(CCC#N)c1cc(C)c(cc1)/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
1278,0.3864158636806687,0.2073717659228522,0.7990855318946013,0.8451443705066461,0.9544698946005948,CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOS(O)(=O)=O,0
476,0.5286370176890829,0.0870517812220286,0.8478765117082601,0.8444039193429478,0.9509299797379402,CC(C)(OC(=O)c1cc(N)ccc1Cl)C(=O)OCC=C,0
0,0.0931756433869965,0.2247642255488571,0.7679607448629481,0.1286139814405909,0.7218221504108788,Br/C=C/c1ccccc1,0
1315,0.0309727203041025,0.20166842054035,0.6968077282377033,0.0898103501258996,0.520150369398375,CCCCCCSCCCCCC,0
46,0.3832936372708397,0.0469454186429051,0.7458270956938102,0.8442389958133796,0.7226534755735449,C/C(/CC(C)C)=C\C=C\C(C)=O,0
1328,0.5286327901684076,0.0275300095661906,0.6189721174939864,0.3894776735460579,0.5076207192431794,CCCCN,1
2610,0.3832857735431929,0.0513341189565321,0.769883421482443,0.8443212516551943,0.7218237655528202,O=C/C=C/c1ccccc1,1
2680,0.9942769592278796,0.2013057172780979,0.8482184723520141,0.9946737385607314,0.949518924133662,O=C1c2ccccc2C(=O)N1SC(F)(Cl)Cl,0
537,0.5286347153166586,0.050209747185905,0.7939132672310631,0.8442392388161608,0.7459744484806642,CC(C)C(N)C(=O)OCc1ccccc1,1
2351,0.5329287411878556,0.0898831657508557,0.8714103941725273,0.6958808541902217,0.7823405767749283,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0
2872,0.3889991731903066,0.0404054705757859,0.8951172254077266,0.6956964769916791,0.7634306357793118,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
1323,0.3811135639205161,0.0290264939963861,0.6439471700538358,0.6919802140765523,0.5120321964178712,CCCCCO,1
768,0.3983681740079792,0.0431115703749911,0.9317377864383646,0.6923055399272827,0.9542090644646434,CC1(C)C2CC1CCC2(C)OO,0
1671,0.5291260542536085,0.2063477221402551,0.6603220506568478,0.1669067123150628,0.7179396955436558,CNC(S)=S,0
2121,0.0514704310729754,0.0516407914287534,0.799089567606983,0.1219338067353984,0.7393845440811948,Cc1ccc(cc1)C(C)C,1
3145,0.5607783509707378,0.0574508501830917,0.8632119607571082,0.9946945349164068,0.771545947956574,[O-][N+](=O)c1ccccc1/N=N/c1c(O)ccc2ccccc21,0
2482,0.553578553487208,0.0394210270039866,0.7924655572719892,0.6919804927719353,0.7635086488919071,Nc1c(N)c[n][n]1CCO,0
659,0.3858259544804574,0.2078837067598735,0.8385401205462993,0.8452670783174379,0.955603463533182,CC(CC(C)C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(O)(=O)=O,1
147,0.9942791674899856,0.2089244092077424,0.904090948817803,0.994694121078488,0.9566905349721876,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
567,0.5286359236150715,0.0510892660881688,0.8204278263411902,0.3895379782286956,0.7568162201389541,CC(C)CC(C)c1ccccc1N,0
2186,0.5316482867114494,0.0518918835114015,0.8211267713757561,0.5421611721585531,0.751870125421313,Cc1ccccc1NC(=N)Nc1ccccc1C,0
990,0.3842339796342471,0.0287070279467053,0.6797461866305622,0.8442421290507303,0.7179508187642851,CCCC(O)=O,1
2172,0.3811208319066232,0.0523274580465173,0.8493476084883399,0.6919973148894855,0.9507397114620748,Cc1cccc(c1O)C(C)(C)C,0
887,0.3817107317451111,0.0264283675367463,0.6524176406141577,0.3145628193829677,0.7156275610038124,CC1CO1,1
2523,0.5320230985865635,0.0391062963574543,0.8575901138976991,0.8442412764686202,0.7614658077238465,Nc1cc[n](C2OC(CO)C(O)C2O)c(=O)[n]1,0
2997,0.3811214352400558,0.0888701718429449,0.8229284651304061,0.6919972733620648,0.7554516831095168,Oc1cc(Cl)c(Cl)cc1Cl,0
1293,0.3833367361381135,0.0530466641483968,0.8475829969218938,0.8442393554998349,0.7600868811201082,CCCCCCCCOc1cc(O)c(cc1)C(=O)c1ccccc1,0
1014,0.529024877140595,0.0570985998317017,0.8397103463228164,0.1651563895677176,0.7543028785343381,CCCCC(CNc1cc2ccccc2cc1)CC,0
1253,0.3862006889761153,0.2073669225781444,0.7580771391658644,0.8451428155880241,0.954465177490728,CCCCCCCCCCCCOS(O)(=O)=O,1
1863,0.3818484834768978,0.0496244481425804,0.7862437289998444,0.6919973412593112,0.7264108024410071,COc1cccc(O)c1,1
1901,0.5320888883447084,0.3222822272929591,0.8590936403410813,0.8444353974717764,0.953744769842382,C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O,1
372,0.397195744758104,0.0378758400808614,0.7929411599396514,0.8442392687242779,0.9498340898857708,CC(C)(C)CC(C)CC(=O)OOC(C)(C)C,0
2446,0.5302750836277559,0.0547360624978216,0.8286695571762044,0.3894784015653945,0.7658446324373448,NCCc1c[nH]c2ccccc21,1
1653,0.5329714330707578,0.0438950182784598,0.867761459685332,0.8444060242504792,0.7812576559444341,CN1c2[n]c[n](C)c2C(=O)NC1=O,0
2183,0.5317698480280533,0.0519502683132542,0.8211267713757561,0.3895493460710838,0.7520953732009454,Cc1ccccc1N/C(/N)=N/c1ccccc1C,0
518,0.3842565817014041,0.044283091979941,0.8071067235332317,0.8442393806743438,0.9499772536118788,CC(C)=CCCC(C)(C=C)OC(C)=O,1
148,0.9942790732655764,0.2089158062940384,0.9049866952898946,0.9946940709756212,0.956668767297136,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
503,0.0481699950635716,0.0483294314103398,0.7990895676069827,0.1058745956595466,0.7597409906794425,CC(C)=C1CC=C(C)CC1,1
1258,0.5302096915363861,0.0503214829526849,0.8120408014585974,0.1281056831552122,0.949746019842954,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
2878,0.3812927766175531,0.2249372098188574,0.799089567606983,0.6921396004503274,0.950187854634315,OCC(CBr)(CBr)CO,0
1602,0.5463745120648378,0.0067965918727587,0.6189721174939861,0.3896650898357686,0.7133708240361367,CN(C)N,0
2305,0.9952321011524266,0.0867781811126799,0.8081408871573569,0.9955186931183186,0.9495128936217332,FC(F)(F)COc1ccc[n]c1Cl,0
1,0.0945793738911509,0.2251544968054544,0.5782266431315041,0.1178280427067486,0.5224259779455859,Br/C=C\Br,0
2442,0.5291025422616844,0.2078695110786975,0.7573129646212715,0.8451419018556807,0.9544638315762154,NCCNCCS(O)(=O)=O,0
1275,0.381113892594179,0.0318315377195309,0.6857759541504093,0.6919803621906926,0.5183852403499001,CCCCCCCCCO,1
2321,0.9953129767727088,0.045298570664417,0.8282572998970177,0.9955996606419228,0.9507073899850108,Fc1cccc([n]1)C(F)(F)F,0
415,0.5607787477394801,0.0536202036777206,0.8793733355602945,0.9946946354159584,0.9511123322204348,CC(C)(C)c1cc(cc(/N=N/c2ccccc2[N+]([O-])=O)c1O)C(C)(C)C,0
1174,0.3832945210906375,0.0375689028055146,0.7355021794383695,0.8442394712261274,0.7188459762315713,CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC,0
2890,0.3812913615962476,0.0360186996984367,0.7913175377868524,0.692139508016466,0.7169086276507378,OCC1CCC(CC1)CO,1
1358,0.3817286209421686,0.0277156114322618,0.7009941500159825,0.6919662752311282,0.7142934622209938,CCCCOCC(C)O,1
1025,0.3842558121404811,0.0413956838575518,0.759318651664624,0.8442396172091997,0.7189712923506026,CCCCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)CC,1
2790,0.5308040614876055,0.0355102965945158,0.8177496526780178,0.8450677642411715,0.7477092886540615,OC(=O)CCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(O)=O,1
61,0.0451430564859758,0.0452924740642575,0.8069492529514048,0.1188899216985086,0.7372020111064902,C1C=CCC2C=CCC21,0
252,0.3843231128011037,0.0312916866893016,0.7412843120626682,0.8444034549877011,0.7209299624611378,CC(=O)CC(=O)OCCCC,1
1828,0.5327353661877487,0.057663107523535,0.8565424695044029,0.6957018848889639,0.7658863763530536,COc1cc2c(CC#N)cccc2cc1,0
2613,0.5305302021659486,0.0527580780755817,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
2143,0.5378159468725547,0.0870451125811571,0.8192404277822304,0.9946941609055164,0.7516018825217341,Cc1ccc(cc1Cl)[N+]([O-])=O,0
1763,0.3827292349305962,0.0187347150146374,0.6903736904571112,0.3157592880751246,0.5190842506542316,COCCOCOCCOC,0
2882,0.996444621075696,0.0337039543041028,0.9308322349192412,0.996676878178714,0.9891228200444412,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0
2504,0.5614929432433735,0.2082133006347817,0.9135424516096812,0.8454736024737495,0.9560667906517892,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
564,0.529210515354241,0.0510683451855485,0.8165902036329757,0.1658435155672903,0.7254344376542298,CC(C)CC(C)Nc1ccc(cc1)Nc1ccccc1,0
608,0.5295166974068484,0.0358118213792156,0.852665811667299,0.8442387276568928,0.7524814035493138,CC(C)N1C2CC(=O)CC1CC2,0
2308,0.9952317840166685,0.0870152599078832,0.826037796866572,0.9955185104549986,0.9507069180681051,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
2131,0.5296620456425152,0.207875924900852,0.8449377350689128,0.8451937270547725,0.9558415555591324,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccccc1,0
1422,0.5295178382490664,0.0537116642307371,0.8646860282059399,0.8444064192933802,0.7656600778302414,CCN(CC)c1cc(O)c(cc1)C(=O)c1ccccc1C(O)=O,0
515,0.3811140372451573,0.0451477150091872,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
1523,0.3861770065457182,0.2072143482383497,0.7773832130211159,0.8451378905641787,0.9546841231102752,CCOS(=O)(=O)OCC,1
2390,0.5295795563115959,0.0190347508457126,0.6903736904571112,0.8442396076618179,0.7179516124111264,NC(=O)NCCO,1
616,0.5292102242960439,0.0509983236223656,0.814421769247872,0.1658452979172518,0.7252918855449424,CC(C)Nc1ccc(cc1)Nc1ccccc1,0
2631,0.3842539464401033,0.0337013628879016,0.7370076862430289,0.8442392595287851,0.7188371022940463,O=C1CCCCCCCCCCCCCCO1,1
1157,0.3842561098495691,0.0356193123154858,0.7354513966087775,0.844239669377504,0.7188429460739943,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC,1
449,0.3970914173732227,0.0336638012718523,0.8029889869287162,0.3288471300940002,0.9501186350641072,CC(C)(CC)OOC(C)(C)CC,0
1584,0.5297187633142957,0.0334055577208459,0.7840535964297177,0.1105596060794374,0.7363404186732568,CN(C)C1CCCCC1,1
2147,0.5307250558759997,0.0511940644612196,0.8198281302826532,0.844638644550785,0.7514833108399722,Cc1ccc(cc1N=C=O)N=C=O,0
1934,0.5327507986337401,0.0400020565670887,0.7676385979930546,0.6957017572008126,0.7510746372580522,Cc1[n]coc1C#N,0
2038,0.5773119208512312,0.0524299913202036,0.9080760332745232,0.6919976035744457,0.8002331189650237,Cc1cc(c(O)cc1)-[n]1[n]2c3ccccc3[n]21,0
3085,0.5302581300940834,0.2089152949687411,0.8142774841480539,0.1699464710270476,0.755142202292538,S=c1[nH]c2ccccc2[s]1,0
907,0.383489923630111,0.0340044091782567,0.7412843120626682,0.844402934933582,0.721320484242269,CCC(=O)CC(=O)CC,1
3140,0.5378158555398338,0.0870142577128019,0.8015088924068292,0.9946941350401216,0.7415013020806617,[O-][N+](=O)c1cccc(Cl)c1,0
400,0.3813023083049831,0.0553441453893955,0.8786789387584536,0.6921583432721976,0.9511051430066808,CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O,0
1740,0.3842926356571179,0.0228430652869487,0.6603220506568478,0.8442390760224501,0.7179396955436558,COC(C)=O,1
2675,0.3834880895853469,0.0870652048046949,0.8999661188666285,0.844403199575724,0.7745844094636194,O=C1c2cccc(Cl)c2C(=O)c2ccccc12,0
1618,0.5300765313142941,0.0259311772585111,0.7412843120626684,0.1113700197652811,0.715531010621314,CN(CCCN(C)C)CCCN(C)C,0
1202,0.036892737339145,0.0370148474463996,0.7118501547758965,0.0898454992454867,0.5262891477324814,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1748,0.3825843647860787,0.0382667758984836,0.7632499989519741,0.3157236714181691,0.7160929537755972,COC1CCC=CO1,0
2421,0.5286334527727687,0.0364833685044914,0.8043809153280221,0.8442422922321713,0.7381481093759451,NCC1CCC(CC1)C(O)=O,0
3135,0.5383884310211808,0.3278418677643793,0.8555895553936459,0.995013174222182,0.9524637962622612,[O-][N+](=O)c1ccc(cc1)OP(=S)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O,0
1707,0.3846582894614165,0.0326548061920741,0.7266424576854772,0.8444035283461551,0.7192225879095719,COC(=O)CCCCCCCCC(=O)OC,1
3079,0.5297122917501222,0.2171587702703023,0.8280498659139354,0.1308106122635311,0.7400138500087138,S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0
1839,0.3843604840111974,0.0508441304452014,0.8154480320266532,0.8444037539264908,0.7414499072487358,COc1ccc(cc1)C(=O)CC(=O)OCC,1
930,0.5358983094650953,0.0287327560459376,0.6903736904571112,0.8446529695677321,0.7152170705525125,CCC(C)N=O,0
7,0.0943024172986277,0.2254264516512343,0.8029889869287168,0.0338468439829895,0.7371285389378339,BrC1CCC(Br)C(Br)CCC1Br,0
2753,0.3845787692405582,0.0407243554576052,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C/C(O)=O,1
2838,0.384235434035856,0.0575325496457691,0.8530955179539385,0.8442424108166688,0.768106359469917,OC(=O)c1cccc2ccccc21,0
1576,0.5299146758366113,0.2171452841677354,0.768881625592535,0.111927593768531,0.7385200194623125,CN(C)C(=S)SSC(=S)N(C)C,0
84,0.3817083656132345,0.0194575689441955,0.5360455779840384,0.3146222721551858,0.5200174767855145,C1CO1,1
2013,0.5286364434471467,0.2079046398555977,0.8563066697468781,0.8451421523088294,0.9556469125798696,Cc1cc(N)c(cc1Cl)S(O)(=O)=O,0
1081,0.3813266400260708,0.0316029693292176,0.7170837572835824,0.6921409868614943,0.7151919427565624,CCCCCCC(O)CO,1
2093,0.5533089332959569,0.0399456996184863,0.7103878615003509,0.2468955947593423,0.7209332760645926,Cc1cc[n][nH]1,0
429,0.3834881505299363,0.0556972460440031,0.9012548771112634,0.84440340399983,0.9507109419271482,CC(C)(C)c1cc2c(cc1)C(=O)c1ccccc1C2=O,0
1809,0.5378167539097265,0.087027314055524,0.8481406775290299,0.9946942603138242,0.7597902318360387,COc1cc(c(cc1Cl)OC)[N+]([O-])=O,0
2337,0.5607838247746164,0.0524092438179378,0.8268237559585094,0.994694993065432,0.7424445399095101,N#CCCN(CCOC(=O)c1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
2995,0.3811212370776182,0.2247715218156187,0.8229284651304061,0.6919972712939523,0.7554516831095168,Oc1cc(Cl)c(Br)cc1Cl,0
623,0.3972392470686912,0.0318777667609641,0.7738085493124575,0.8442395246628855,0.9495124280624136,CC(C)OC(=O)OOC(C)(C)C,0
2493,0.5286374328968515,0.2082123378989377,0.905584583187124,0.8454687972589574,0.9560707668818178,Nc1c2c(cccc2O)c(cc1S(O)(=O)=O)S(O)(=O)=O,0
2079,0.3813016986483095,0.0545510589232164,0.8953164862555708,0.6921581606662817,0.9525554098450024,Cc1cc(ccc1O)C1(CCCCC1)c1cc(C)c(O)cc1,0
1124,0.3846017877415439,0.0507017211945681,0.8121452927826148,0.8444061888479486,0.7409663434786863,CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O,1
2867,0.3811139725976926,0.0512977507148104,0.769883421482443,0.691980455486256,0.7218236128396927,OC/C=C/c1ccccc1,1
1276,0.3811210498901407,0.0506689068020972,0.7890843889754936,0.6919975712197706,0.7231739021167466,CCCCCCCCCc1ccc(O)cc1,0
1158,0.3842564467926452,0.0359993955552576,0.7354624481920033,0.8442397317901227,0.718843951184411,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC,1
2966,0.5331303899166904,0.2079058418307474,0.8391686132314281,0.8451425751747366,0.9556190024087564,OS(=O)(=O)c1ccc(cc1)Nc1[n]c(Cl)[n]c(Cl)[n]1,0
247,0.5290346068781249,0.0870289818024991,0.808822213428864,0.8444034995273606,0.7510876786175924,CC(=O)CC(=O)Nc1ccccc1Cl,0
868,0.5303021372277263,0.0291362528830196,0.8125673404856332,0.8444035613898291,0.7226698848178634,CC1CC(NC(N)=O)NC(=O)N1,0
664,0.5290237589810345,0.0301520638202448,0.7412843120626684,0.1642786416373497,0.717711553631657,CC(CC)NC(C)CC,0
376,0.5286349919918392,0.0323258992790575,0.7147274373120511,0.3894160885030966,0.9492832493463867,CC(C)(C)N,0
3054,0.383302516371105,0.0576229211153437,0.8579897639935719,0.8443214435437596,0.7714341859933453,Oc1ccc2ccccc2c1C=O,1
2987,0.5290351632958816,0.0888815425188185,0.8515709223397078,0.8442393189647919,0.7666729479967649,Oc1c(cc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1,0
2683,0.5307208960052794,0.030300505240016,0.6939587569480274,0.8446385361904263,0.5319924992349463,O=C=NCCCCCCN=C=O,0
2286,0.2767223258968347,0.0873359856058802,0.7939132672310636,0.1254748035719448,0.750973738105259,Clc1ccccc1CCl,0
2154,0.5380993957222953,0.0510333074237586,0.8354260897874758,0.994852767220316,0.7578144314138742,Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
392,0.3974473500561024,0.0551907713535798,0.8211406147716326,0.3291900501392265,0.9507842566744362,CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C,0
2930,0.3811138440916286,0.0502894455333827,0.7679607448629481,0.6919803549322519,0.7217549317837708,OCCc1ccccc1,1
2701,0.3833089338906776,0.0513282741228171,0.8130474190634155,0.8443213937462641,0.7275708054287376,O=Cc1cc(ccc1)Oc1ccccc1,0
753,0.3842929086536704,0.0409364332787994,0.7209682985697514,0.8442392121720963,0.7188246665929812,CC/C=C/CCCCCCCC(=O)OC,1
278,0.5608433957106791,0.2059244402816692,0.8462960428759596,0.8442396001274577,0.7524173904190289,CC(=O)Nc1cc(ccc1/N=N/c1[n][n]c(SCC)[s]1)N(CCC)CCC,0
1978,0.5533100565147326,0.0418280890317497,0.7345469045525291,0.2461811228327736,0.7265345998285999,Cc1cc(C)[nH][n]1,0
434,0.3811206358830978,0.0512438768805894,0.826037796866572,0.6919973922461304,0.9507069180681051,CC(C)(C)c1ccc(O)cc1,0
2755,0.384234970726637,0.0513563186406582,0.7742122448034584,0.8442423831858394,0.7219973757451558,OC(=O)/C=C/c1ccccc1,1
3158,0.0598993029674554,0.0600975617803576,0.8627523362794595,0.1280502376267989,0.7587060699965673,c1c2ccccc2cc2ccccc21,0
1363,0.3843139148010039,0.0275779353090175,0.7095162695810338,0.8442393898729337,0.717954766202721,CCCCOCCOCCOC(C)=O,1
711,0.384235147618742,0.0229201046426496,0.6189721174939861,0.8442422489186456,0.7170600778181059,CC(O)=O,1
2784,0.3845782405824067,0.0294027203400696,0.714727437312051,0.8444075931038963,0.7185281483840872,OC(=O)CCC(O)=O,1
1331,0.530205378364832,0.0301639361122104,0.8121083971267946,0.8442391240056393,0.7472915203279403,CCCCN(CCCC)C(=O)N(CCCC)CCCC,0
2574,0.5286362647307792,0.2079038028801222,0.8368910089651849,0.8451420336132269,0.9556453654337792,Nc1ccccc1S(O)(=O)=O,0
257,0.3834908120060398,0.0329428821246502,0.7147274373120511,0.8444030350254332,0.7204456821891979,CC(=O)CC(C)=O,1
980,0.529033202452525,0.0297542257101542,0.7661393634814063,0.8444053324282261,0.7379157113923039,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
1271,0.3862000737695168,0.2073664217732892,0.7580597430593465,0.8451426928136274,0.954464791894014,CCCCCCCCCCOS(O)(=O)=O,1
3179,0.5337738392038429,0.0603886555616181,0.8702934032292042,0.2429582168186238,0.7789074893816892,c1cccc2c3[nH]c4[nH]c([nH]c5[nH]c([n]c6[nH]c([n]c([nH]3)c21)c1ccccc16)c1ccccc15)c1ccccc14,0
2077,0.5318920681139758,0.0511510009522239,0.812222428165843,0.3895385573608049,0.7511066548691487,Cc1cc(ccc1N)NCCC[n]1cc[n]c1,0
2260,0.2791880868423049,0.0936234177085778,0.8449641442865439,0.1177248385122862,0.9507383306556234,Clc1cc(Cl)c(cc1)C(Cl)(Cl)Cl,0
2782,0.384584065928272,0.0279087446782608,0.7147274373120511,0.8444079376822815,0.7204456821891979,OC(=O)CC(O)=O,1
2922,0.3822962768128164,0.0203515580222978,0.6968077282377033,0.6921399367267852,0.520150369398375,OCCOCCOCCOCCO,1
1755,0.9952324524355132,0.0515857179958779,0.8369889498356802,0.9955195057616988,0.9507085207824884,COCCCCC(=O)c1ccc(cc1)C(F)(F)F,0
983,0.0325940452360933,0.0327019272379913,0.6797461866305622,0.0915433592317843,0.7142917987575843,CCCC(C)C,1
1672,0.5291245586247801,0.0224541284005735,0.6797461866305622,0.8442421372217679,0.7179508187642851,CNCC(O)=O,1
2760,0.384235456358585,0.090020701713032,0.7147274373120511,0.8442421090384662,0.7373682436332525,OC(=O)C(Cl)Cl,1
2596,0.9957335241666528,0.0244551341356881,0.822928465130406,0.9959896583254612,0.9510572848368388,O=C(OC(=O)C(F)(F)F)C(F)(F)F,0
2201,0.276980676392224,0.0878975478677993,0.6903736904571114,0.0293666716339001,0.7151786055267784,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
270,0.529032022582423,0.050186621095161,0.7742122448034584,0.8442390444090224,0.721852271409886,CC(=O)NCc1ccccc1,1
1195,0.035341916057366,0.03545889315019,0.7095162695810338,0.0898305013008334,0.5239683405887187,CCCCCCCCCCCCCCCCCCCCCCCCC,1
2741,0.5335304329788286,0.0343198483985143,0.8793649971937918,0.8452019139491527,0.7841547029895892,O=c1[n](CCCCCCN=C=O)c(=O)[n](CCCCCCN=C=O)c(=O)[n]1CCCCCCN=C=O,0
2345,0.5327492375498997,0.049452963432586,0.769883421482443,0.6957016345554731,0.7217560710796681,N#CCNc1ccccc1,0
2624,0.5297556467720339,0.2243315563220344,0.7790597950743547,0.8444030084284937,0.7471222775762579,O=C1CCC(=O)N1Br,0
1497,0.3846167719669755,0.0516390787952312,0.8393669429120649,0.8444036253987952,0.7617458057985276,CCOC(=O)c1ccccc1C(=O)OCC,1
1354,0.38498668234958,0.0526879160002763,0.8578103728064871,0.8445689503499214,0.7622058459358703,CCCCOC(=O)c1ccc(cc1C(=O)OCCCC)C(=O)OCCCC,1
701,0.5286360297773824,0.0509937224402659,0.836224753655323,0.8442427199392064,0.9509255907966172,CC(N)(Cc1cc(O)c(O)cc1)C(O)=O,0
2136,0.5296644187634438,0.2081184863626276,0.8536267261500649,0.845544567462412,0.9562452241498822,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
1558,0.0521652505055121,0.0523379106222085,0.8029889869287165,0.2437887997839367,0.7513444202023146,CCc1ccccc1C=C,0
2084,0.5295841414462932,0.0567962097209636,0.941122868409518,0.8442400945828727,0.9538177442923756,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(CCC(C)C)CC,0
1461,0.5290246497438917,0.0571027366346388,0.8465059614136292,0.165135830164799,0.7656187413861442,CCNc1cccc2ccccc21,0
64,0.0435966268776273,0.043740925977338,0.714727437312051,0.1195061818489644,0.5366336976874069,"C1CC=CCCC=CCCC=C1 |c:2,6,10|",0
2451,0.5466037660544982,0.0127320478460733,0.6903736904571112,0.844238895133687,0.7188092920536299,NNC(=O)NN,1
1825,0.3833171658916217,0.0521083130218469,0.8510711668257224,0.8442388209466087,0.7578658874572897,COc1cc2CCCC(=O)c2cc1,0
1521,0.3821794456612024,0.3295907954032693,0.7773832130211159,0.3149201578257636,0.9522195428062948,CCOP(S)(=S)OCC,0
180,0.384252909029787,0.0426336182969023,0.7447345932884528,0.8442390792847505,0.7394768447066541,CC(=C)C(=O)OCC=C,1
91,0.3828973158866673,0.0430311020058322,0.8711704075176006,0.3157282873109223,0.9501961812612056,C1OC(OCC21COC(OC2)C1CC=CCC1)C1CC=CCC1,1
1648,0.5327971619334244,0.0877969330428244,0.8862834991423677,0.6957030630568856,0.7724433397441423,CN1CCN(CCCOc2cc3[n]cc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1,0
472,0.3811186024485145,0.0405051139162532,0.7412843120626681,0.6919597461471978,0.9495170672233672,CC(C)(O)C=C,0
1746,0.5297238160791582,0.0417016322293592,0.8887445220113731,0.8444070499791654,0.9523795531933912,COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O,0
2555,0.538110635426166,0.050204847299636,0.8354260897874758,0.9948527946864064,0.7578144314138742,Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
2654,0.5290419813355847,0.0582181693421958,0.8936535599160926,0.844403708107107,0.7775961362098971,O=C1NC(=O)c2cccc3cccc1c32,1
2004,0.3834901548534559,0.2021983897565796,0.886222282016387,0.8444036697553103,0.7801629670224384,Cc1cc(Cl)cc2S/C(=C3\Sc4c(C\3=O)c(C)c(Cl)cc4Cl)/C(=O)c12,0
2497,0.5286358052636948,0.0884932450173758,0.8025770095358823,0.3895382708884014,0.7510724973590708,Nc1cc(Cl)c(Cl)cc1,0
2977,0.3843391736080828,0.2253914784464293,0.955440928479922,0.8442401153733508,0.953855669845254,Oc1c(Br)c2Oc3c(cc(Br)c(O)c3Br)C3(OC(=O)c4c3c(Cl)c(Cl)c(Cl)c4Cl)c2cc1Br,0
1774,0.5289468059125477,0.3230104972286163,0.799089567606983,0.8443191211808223,0.952445831546856,COP(=O)(NC(C)=O)SC,1
2003,0.5286358568622318,0.0870389830948057,0.824527572575494,0.3895370624374557,0.7635484990364546,Cc1cc(Cl)c(N)c(C)c1,0
2640,0.5303043145293418,0.0549169293665499,0.9000930539403068,0.8444038170802881,0.768482932572318,O=C1CN2C3CC1CC2CC(C3)OC(=O)c1c[nH]c2ccccc12,0
1508,0.5607839320164576,0.0870492205202263,0.8491191786787984,0.9946949024844572,0.7534449120243253,CCOCCOC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CC)CC,0
2484,0.9944493531172932,0.209117645949626,0.9139504630573198,0.9948551315327718,0.9571433656159336,Nc1c2c(C=C(C(/N=N/c3cc(ccc3S(O)(=O)=O)Nc3[n]c(F)[n]c(F)c3Cl)C2=O)S(O)(=O)=O)cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O,0
794,0.3842857163607562,0.036594842488631,0.8213661929830652,0.8442391603146253,0.9509119214367554,CC1(C)COC(=O)C1O,1
1864,0.3818000447428047,0.0570355294669938,0.8451190867984817,0.3150862209591575,0.7656153756493514,COc1cccc2ccccc21,0
2220,0.2784419001748182,0.0921527595620102,0.935696977444414,0.0718618568140389,0.9830045409505208,ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl,0
894,0.3844712756740307,0.0287089766676946,0.8125673404856333,0.8442393292721475,0.7216293114458233,CC1OC(CC(C)O1)OC(C)=O,1
3034,0.3813002339548696,0.0539095796595209,0.827749237403418,0.6921576318289625,0.7426186356494728,Oc1ccc(cc1)-c1ccc(O)cc1,0
1199,0.0360387166986426,0.0361580001099218,0.7108120856272898,0.0898370584922582,0.5250157035572471,CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,0
557,0.5302543951526602,0.0487000427095409,0.8578294468364618,0.844239576615549,0.7702335826978544,CC(C)C1OCc2c(OC(C)=O)c(C)[n]cc2CO1,0
1127,0.0324729080669827,0.0325803891207843,0.6903736904571112,0.089808829876999,0.5190842506542316,CCCCCCCCCCC,1
2162,0.3855864868880951,0.3216243372099749,0.8737664218487112,0.8441514775447001,0.952838695093315,Cc1cccc(C)c1OP(=O)(Oc1cc(ccc1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C,0
3035,0.381120831201633,0.0537983721222595,0.8218002470675331,0.6919974888905921,0.7425331526653628,Oc1ccc(cc1)-c1ccccc1,0
792,0.037750295544211,0.0378752440563091,0.799089567606983,0.0910370048931378,0.9497386105545298,CC1(C)CCCCC1,0
3139,0.5380983749051507,0.0497901668849476,0.8142223601261476,0.9948527154327408,0.742173839281851,[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,0
1749,0.3842828580098385,0.0099925765461001,0.5782266431315041,0.8443213874716773,0.5025861449550919,COC=O,1
1438,0.9970196549106648,0.2078617205644635,0.9524495308354703,0.9972110825789416,0.9932762075801675,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)F,0
381,0.5290240001435698,0.0322924061802617,0.7547488632744727,0.6919803077920338,0.9495113134354192,CC(C)(C)NCCO,0
2117,0.9952322938094996,0.0516677831097503,0.8247940899966493,0.9955197960193028,0.9506997845701668,Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F,0
3090,0.5315777626069411,0.2006643565484876,0.8142774841480539,0.2425347004084156,0.7550084067586456,Sc1[nH]c2ccccc2[n]1,0
1956,0.5381010439684135,0.0528642064511526,0.890997495658716,0.9948531028395708,0.9507432597985654,Cc1c(cc(c(OC)c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,0
1679,0.9966932090009352,0.2078553990248044,0.9446836828053656,0.996903801200142,0.9923269127206708,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
289,0.5290342046506709,0.0494481021091157,0.7773832130211165,0.8442390138480331,0.7229820367401687,CC(=O)Nc1ccccc1,1
1849,0.5286376196476716,0.0558728141545077,0.9140226344888392,0.8444042682544899,0.7810374744505556,COc1ccc(cc1)Oc1cc(O)c2c(C(=O)c3ccccc3C2=O)c1N,0
1843,0.3827299458766875,0.0504534290008123,0.8142223601261473,0.3159044200771006,0.7400629666285128,COc1ccc(cc1)C(OC)OC,1
2417,0.5288245068819695,0.0338437350804579,0.7838869961866185,0.3896237120994135,0.7363280356153419,NC1CCCCC1N,1
1744,0.5290322790207371,0.0387899860818294,0.7476680037448915,0.8442389701842572,0.718983386109953,COC(CNC(=O)C=C)OC,0
968,0.3832857214086691,0.0438025397208036,0.7297649316130724,0.8443211574263774,0.7227097987878569,CCC/C=C(/CC)\C=O,1
1230,0.3842777998209983,0.0539426136981961,0.8849420264756079,0.8442399953317354,0.9511576142547524,CCCCCCCCCCCCCCCCOC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2278,0.5290270955852394,0.0877586892998117,0.8329658638657343,0.1655756676388217,0.7634915069681083,Clc1cccc(Cl)c1Nc1ccccc1,0
1371,0.3818944356472182,0.0496703047927765,0.8112737051221689,0.3148880757105187,0.7513429150180987,CCCCOc1ccccc1OCCCC,0
2831,0.3847700118892794,0.0443649614992253,0.7919275391936172,0.8444078932509567,0.7442822097110031,OC(=O)c1ccc(o1)C(O)=O,1
687,0.3811144320763149,0.0368286921971547,0.7809613875607911,0.6919805751662662,0.7367326838803073,CC(CO)C1CCCCCCCCCCC1,1
1305,0.0299853548608732,0.5960499956016998,0.6603220506568479,0.0895686486257493,0.5146261173731113,CCCCCCI,1
2479,0.5286365290060573,0.5963998635618255,0.8839987113294344,0.844403144917474,0.7847896332108295,Nc1c(I)c(c(I)c(c1I)C(=O)Cl)C(=O)Cl,0
2804,0.3845783686059443,0.2164757045734829,0.714727437312051,0.844407692056016,0.7183245568292197,OC(=O)CSSCC(O)=O,0
2536,0.5288091262380883,0.0498627652327346,0.7755101766658687,0.3897072803211007,0.7226892769871818,Nc1ccc(N)cc1,0
2525,0.5290925828266757,0.0516999739638858,0.799089567606983,0.6919666496791481,0.7396613550838601,Nc1ccc(CCNCC(O)c2ccccc2)cc1,0
189,0.5295145857043235,0.042581066543301,0.7581748344525457,0.8442391961757152,0.7394892061693857,CC(=C)C(=O)OCCN(CC)CC,1
2058,0.5290364231056555,0.0506873415651012,0.798120891971273,0.8442392818371605,0.7269435912337657,Cc1cc(ccc1)NC(=O)OC,1
1620,0.5300936912712535,0.0213421961670364,0.7447345932884528,0.1114170184807034,0.7157778808811182,CN(CCN(C)C)CCN(C)C,0
1532,0.381659144591119,0.0493285716233249,0.7679607448629481,0.3146348681198381,0.7217549317837708,CCOc1ccccc1,1
3021,0.3811204102175827,0.2247703306447233,0.7755101766658687,0.6919972649927283,0.7226892769871818,Oc1ccc(Br)cc1,0
1859,0.5296180334781693,0.0533938741453295,0.9518509806936286,0.6919667710596591,0.953744355520322,COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,0
882,0.3832938253134821,0.0500523105793468,0.8542466869103152,0.844239056204976,0.9509909115998236,CC1CCCC(C)(C)C=1/C=C/C(C)=O,1
817,0.3816582875738206,0.0552796236427295,0.970705612603272,0.6924466598015938,0.9741251958541448,CC12CCC3C(C1C1CC1C2(O)C#CCO)C1CC1C1(O)CC(O)CCC13C,0
2120,0.3832935409225064,0.0516072166823867,0.799089567606983,0.8442388955497586,0.7409308013048543,Cc1ccc(cc1)C(C)=O,1
109,0.3850336210922229,0.0400268873977808,0.8274701742865705,0.8445689364235067,0.9501939327991676,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,0
2103,0.2767348492632506,0.0877418339680112,0.8025770095358823,0.1181356853300182,0.7510724973590696,Cc1ccc(Cl)cc1Cl,0
2928,0.3812907261240053,0.2016667544251569,0.6603220506568479,0.6921392866229593,0.5146261173731113,OCCSCCO,0
3048,0.3842549641726993,0.0870297677405203,0.8192404277822304,0.8442424707997724,0.7516018825217341,Oc1ccc(cc1Cl)C(O)=O,0
704,0.5286343642631022,0.0504254154891187,0.8043809153280223,0.6919663095378157,0.7467594255110143,CC(N)C(O)c1ccccc1,0
1952,0.5327437818419809,0.2049502730029701,0.8255370938562793,0.8442393681882951,0.7726511612861896,Cc1c([s]c(N)c1C#N)C(=O)OC,0
2579,0.3846154168789648,0.2249312486166157,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,1
399,0.5383851892850329,0.0539174746480469,0.9098166933033948,0.9950121744294588,0.9507787557035028,CC(C)(C)c1c(c(C)c(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
2844,0.3842348621187748,0.5960520785409613,0.8102092561173374,0.8442422992047047,0.7571942322242586,OC(=O)c1ccccc1I,0
2293,0.9948570105784706,0.0904702161247772,0.8229284651304061,0.9951947510152026,0.97193561082925,FC(F)(Cl)C(F)(Cl)Cl,0
3013,0.3860577329306824,0.2081942458087062,0.8807003227707829,0.8454685803647142,0.9560246143396296,Oc1cc2ccc(cc2cc1S(O)(=O)=O)S(O)(=O)=O,0
1960,0.5533079668416616,0.0411809642646159,0.7103878615003509,0.2469345962871139,0.7209332760645926,Cc1c[nH][n]c1,0
1076,0.3832932579292505,0.0326292809650001,0.7009941500159825,0.8442388134798529,0.7179525296618866,CCCCCCC(C)=O,1
1650,0.5296159727310039,0.0210246394258092,0.7508222412764073,0.3145504700731563,0.7152030705211436,CN1CCOCC1,1
2230,0.2765218506302571,0.2247389417004729,0.6189721174939864,0.0342210391324838,0.5076207192431794,ClCCCBr,0
721,0.5286329805066785,0.0257928165022029,0.6603220506568478,0.6919661404046248,0.7142801443688659,CC(O)CN,1
244,0.5292228686731972,0.0551390701932059,0.8549796593889599,0.8447334038710732,0.7535928514348541,CC(=O)CC(=O)Nc1ccc(cc1C)-c1cc(C)c(cc1)NC(=O)CC(C)=O,0
2984,0.3811213162447546,0.0877368360047077,0.8090074830168518,0.691997182934171,0.7630870132144979,Oc1c(Cl)cccc1Cl,0
2570,0.5286357235490464,0.0870249581896921,0.7838869961866185,0.3895375619901442,0.7506133532833198,Nc1ccccc1Cl,0
2742,0.5341302402834369,0.0851765644759007,0.8627523362794598,0.8445709260850724,0.7837942662269795,O=c1[n](Cl)c(=O)[n](Cl)c(=O)[n]1Cl,0
2547,0.5320791496910675,0.2078749931601119,0.8470375039289094,0.8451377103767013,0.955840810219553,Nc1ccc(cc1)S(=O)(=O)Nc1[n]ccc[n]1,0
2709,0.3836118679155373,0.0429807028839228,0.7319513482760182,0.8443211217768274,0.7218031548308174,O=Cc1ccco1,1
2297,0.9952314685584353,0.0900110251316537,0.7773832130211163,0.9955181429993556,0.9506679021275812,FC(F)(F)C(Cl)Cl,0
502,0.5607815478988134,0.2047478447724889,0.714727437312051,0.3895404155659301,0.7181873329757136,CC(C)/N=N/C(N)=S,0
2840,0.3842347381015409,0.0503472902302732,0.7840535964297177,0.8442422729774821,0.740838699690153,OC(=O)c1ccccc1,1
2606,0.9944445111933208,0.0528235048341832,0.834234945949116,0.9948490222702326,0.7500994094172589,O=C(c1ccc(F)cc1)c1ccc(F)cc1,0
850,0.3832859064722655,0.0434775294858374,0.9225806567269178,0.844321195209278,0.9520815962295412,CC1C2CC(CC1C=O)C2(C)C,0
458,0.3812923542603212,0.0347346431304444,0.7632499989519741,0.6921394873298191,0.94973635673252,CC(C)(CO)CO,0
2352,0.5327350912198585,0.0877792188450927,0.8177359608420409,0.6957017677054981,0.7634437551945222,N#Cc1c(Cl)cccc1Cl,0
1303,0.3811137281036298,0.0308208862675349,0.6716240987153574,0.6919802880989787,0.5163127876366326,CCCCCCCO,1
1046,0.3842362200020304,0.0434058534457672,0.712286280751587,0.8442425821416699,0.717957729256402,CCCCC/C=C/C/C=C/CCCCCCCC(O)=O,1
2679,0.5305491562015683,0.0547397722920839,0.8668313084563399,0.8444043976367843,0.7672980226864329,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21,0
682,0.3816581165689219,0.0866166746666645,0.7412843120626684,0.3144421742908482,0.717711553631657,CC(CCl)OC(C)CCl,0
1341,0.5292086354101562,0.0365209292485106,0.8603427368612655,0.1645867249497359,0.9512067025986718,CCCCNC1CC(C)(C)NC(C)(C)C1,0
2578,0.3846154168789648,0.2249312486166157,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,0
1601,0.5297180829962631,0.0501827936495388,0.7773832130211165,0.1281158004503894,0.7224972492255087,CN(C)Cc1ccccc1,0
1607,0.529720806958458,0.0507252090937831,0.8177359608420413,0.8442423742759435,0.7433822625585251,CN(C)c1cc(ccc1)C(O)=O,0
1313,0.3817281672593773,0.0301192060372496,0.6857759541504093,0.6919803963073115,0.5183852403499001,CCCCCCOCCO,1
3072,0.3813005034532506,0.0525762962372305,0.8268824852955345,0.6921576300914588,0.7526350878163443,Oc1ccccc1Cc1ccccc1O,0
962,0.528634154658528,0.0324217605749359,0.7573129646212715,0.6919662190300379,0.7363217402314922,CCC(N)C(O)CCCC,1
1186,0.3817119319964157,0.0346521803668203,0.7532516864343913,0.3145631793087231,0.7165286345766957,CCCCCCCCCCCCCCCCCCC1CO1,1
1997,0.3856187909425248,0.0476194105032094,0.8198423291389122,0.844241046865893,0.9495179712687032,Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1,0
1812,0.5286343543373859,0.0506565982422885,0.8073232647111367,0.3894352719812481,0.7400834077930211,COc1cc(ccc1)C(C)N,0
378,0.530547482977572,0.0552625419693573,0.8720728890188892,0.8447367084207549,0.949527202618847,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2[n]1,0
1615,0.5297202684118063,0.0494605767842268,0.7840535964297177,0.1284054049462603,0.7392793567882662,CN(C)c1ccccc1,0
2558,0.5286365076259663,0.2079060114920933,0.8797038803772862,0.8451423043973969,0.9556788761915516,Nc1ccc2ccccc2c1S(O)(=O)=O,0
741,0.3814817239408894,0.0553107649551447,0.8943767173207476,0.6923187713795471,0.9534914334933254,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,0
39,0.3830777434242711,0.0560744589621384,0.8846567475225268,0.3159693473922302,0.7608574424127942,C(Oc1ccc(cc1)C(C(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)C1CO1,0
714,0.3811169805378815,0.0483975769921724,0.8482354955510172,0.6919665278437925,0.9521946715539686,CC(O)C(C)(C)/C=C/C1CC=C(C)C1(C)C,0
3107,0.9955806438207336,0.0875813523735215,0.8683097338345807,0.9959680982257286,0.9533446546098312,[O-][N+](=O)c1cc(Cl)c(cc1Cl)OC(F)(F)C(F)C(F)(F)F,0
2439,0.5292073072620131,0.0203961326867292,0.6603220506568479,0.3896433532961206,0.5146261173731113,NCCNCCN,0
78,0.0514863263373241,0.0516567393043346,0.8229284651304061,0.125481321116531,0.7513404457253737,C1CCCc2ccccc21,0
2728,0.3848150751513617,0.2094589262469877,0.817735960842041,0.8451370571495544,0.9556159696874742,O=S(=O)(Cl)c1ccccc1,1
226,0.3836526109352154,0.0526102145373532,0.8537441914102804,0.8444040744054713,0.7643484268073101,CC(=O)C(=Cc1cc(OC)c(OC)c(c1)OC)C(C)=O,0
2935,0.5302507229670477,0.2049102515149152,0.7319513482760182,0.6919803008769652,0.7217676972966816,OCc1c[n]c[s]1,0
1718,0.3846631393815238,0.0897312089453339,0.8866888232184723,0.8444037164283436,0.7847953321508112,COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC,0
1715,0.3851854783657256,0.0189527786394742,0.7038691215554551,0.844239341382742,0.7188203537077601,COC(=O)OCC,1
178,0.3842537199447884,0.042640896675301,0.7672073578646894,0.8442392228779712,0.7394950767952236,CC(=C)C(=O)OCC(CCCC)CC,1
1069,0.3854921022731612,0.0417603265820648,0.8343553590639148,0.8445730962848799,0.7437846804006328,CCCCCC1OC1CC1OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC1CC1OC1CCCCC)COC(=O)CCCCCCCC1OC1CC1OC1CCCCC,1
1951,0.3813027243419236,0.0509493466708289,0.8090074830168518,0.6921576170318338,0.7630870132144979,Cc1c(O)cccc1O,0
2530,0.5286356841752688,0.0870122460841364,0.7755101766658687,0.3895382300727635,0.7226892769871818,Nc1ccc(Cl)cc1,0
1250,0.3816546335911503,0.0346650674354769,0.7095162695810338,0.3145522526866469,0.5239683405887187,CCCCCCCCCCCCOCCCCCCCCCCCC,1
1448,0.5290263384489036,0.2047389995141671,0.7364623447481934,0.314579945542685,0.7199328125119859,CCNC(=S)OC(C)C,0
1181,0.3846324779734424,0.037340328461506,0.7452943660521169,0.8444051460906148,0.719264480976868,CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC,1
511,0.3832938247540181,0.0473616820062361,0.7412843120626681,0.8442390644305455,0.7221423279963932,CC(C)=CCC/C(/C)=C/C=C/C(C)=O,1
2816,0.3842358794915679,0.0884999749434367,0.81924042778223,0.8442423294175196,0.7516018825217345,OC(=O)c1cc(Cl)c(Cl)cc1,0
2102,0.276538862222738,0.0870142838565091,0.7755101766658687,0.1219111243896464,0.7226892769871818,Cc1ccc(Cl)cc1,0
1060,0.3846220915449971,0.0518581149640898,0.8424134547222594,0.8444046303912849,0.7617819784929014,CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC)CCC,1
413,0.3813033028294357,0.0570355670341926,0.9042438212319056,0.6921587611872281,0.951829199504399,CC(C)(C)c1cc(cc(-c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)c1O)C(C)(C)C,0
2283,0.2765387325674475,0.0870104222207909,0.7508222412764073,0.1280687752475005,0.7209092310151618,Clc1ccccc1,0
1160,0.3811155044905332,0.036605943650149,0.7481338239621288,0.691981063634161,0.7161003352232009,CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC,1
793,0.3817131101048696,0.03198436149588,0.7426964346757227,0.3145381685943237,0.949849795446378,CC1(C)CO1,1
3003,0.3813032450229285,0.0870232726407779,0.8025770095358823,0.6921576813798946,0.7510724973590708,Oc1cc(O)c(Cl)cc1,0
1853,0.5292041850744131,0.0521571026063432,0.8373894764959265,0.8444041144195753,0.7520623158964345,COc1ccc(cc1N)C(=O)Nc1ccc(cc1)C(N)=O,0
1020,0.5327363946456041,0.0553815617998894,0.8589660370654449,0.8442398240614215,0.7731954460126811,CCCCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)CC,0
2968,0.3856011175167864,0.2079066622403806,0.9096168210218152,0.8452663765927073,0.9556515407495508,OS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O,0
985,0.3832854493755158,0.0329030041197284,0.7038691215554549,0.8443210398049945,0.7152286607670236,CCCC(C)C=O,1
2521,0.5286366928112578,0.2079050228127564,0.872831962920222,0.84514263711181,0.9556196535558854,Nc1cc2cc(cc(O)c2cc1)S(O)(=O)=O,0
284,0.5290344228874133,0.049748443761578,0.7933246630117092,0.8442391821307231,0.7239900968768985,CC(=O)Nc1ccc(O)cc1,1
859,0.545635305471559,0.0495108740398861,0.8275403776743891,0.8442388662422071,0.7487331700006525,CC1CC(=O)N(N=1)c1ccccc1,0
949,0.3849838503308254,0.0401230324611593,0.8274701742865709,0.8445685280675317,0.9501939327991672,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,0
69,0.5303052510286315,0.2058934775187945,0.8517644891421648,0.242441415528916,0.7551955181095287,C1CCCCC1N(Sc1[n]c2ccccc2[s]1)C1CCCCC1,0
2659,0.5290343977262562,0.0578544309869409,0.870854681250677,0.8442389647974773,0.7763915680255763,O=C1Nc2cccc3cccc1c32,0
1739,0.3818006321063141,0.0392383463508148,0.6603220506568478,0.3151217783495988,0.7179396955436558,COC(C)=C,0
1256,0.0363966343714019,0.3235603236391193,0.7580713458347417,0.0901039939967444,0.7161176088933696,CCCCCCCCCCCCSP(SCCCCCCCCCCCC)SCCCCCCCCCCCC,0
1612,0.5299943578434854,0.0594902119928886,0.9141321355192974,0.6919608746735483,0.953529484098728,CN(C)c1ccc(cc1)C(O)(c1ccc(Nc2ccccc2)c2ccccc12)c1ccc(cc1)N(C)C,0
716,0.3842660457492686,0.0276247327326468,0.7147274373120511,0.8442422745314349,0.7373682436332522,CC(O)C(O)=O,1
2148,0.5298399042535693,0.05117638793296,0.8304263922659804,0.8444045556338065,0.7515967326467315,Cc1ccc(cc1NC(=O)OCCN(C)C)NC(=O)OCC(CCCC)CC,0
1146,0.39730212134537,0.0349292790550148,0.7521356228885253,0.8444042980380682,0.7194527704311292,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,1
475,0.3812986683404875,0.0520728707571394,0.8508768670427646,0.692119402463962,0.9510837624775608,CC(C)(O)c1cc(ccc1)C(C)(C)O,0
2718,0.385572900929517,0.3216187546919188,0.8437795556863085,0.8441500505229111,0.95291889453849,O=P(OCCCl)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl,0
833,0.3833092745734916,0.054236620984555,0.9227536253137628,0.8442392840210897,0.972910539400904,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C,0
1964,0.5318221364148807,0.0432304011555068,0.8730168498606816,0.8442410427107396,0.7628954067726507,Cc1c[n]2C3OC(CO)C(O)C3Oc2[n]c1=O,0
1692,0.995911323241398,0.0356254854826743,0.9009464131487216,0.996190608054702,0.9817807347422496,COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,1
851,0.3811166452550369,0.0439235159060171,0.8913203536128218,0.691966437673182,0.9520611638372318,CC1C2CC(CC2C2CC(O)CCC2)C1(C)C,0
810,0.3835159981046239,0.04726209753996,0.9192411033736316,0.8444035832452623,0.9523134219301884,CC12CC(O)C3C(CCC4=CC(=O)CCC43)C1CCC2=O,0
629,0.0261280650837436,0.200655132369432,0.6189721174939861,0.0914099253654811,0.7133708240361367,CC(C)S,0
2473,0.528636798458396,0.2247725193963572,0.911689710329808,0.8444036438517635,0.7809397996931012,Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O,0
911,0.5290341457528798,0.0494599738379565,0.781446962699126,0.844238864318787,0.7231810375809465,CCC(=O)Nc1ccccc1,0
202,0.0455964415884526,0.0457473598117763,0.6603220506568478,0.2440357855013124,0.7179770665414216,CC(=C)C=C,0
2182,0.529516895003435,0.0508175998937581,0.8415796190381497,0.3147475434087899,0.7569716928762619,Cc1ccccc1N(CC1CO1)CC1CO1,0
2748,0.3856202655492056,0.0539587990990192,0.8338166908639868,0.8442408961148289,0.7543296488431058,O=c1ccc2ccccc2o1,1
1332,0.5297106650881083,0.2071689685164199,0.7939132672310636,0.0966996590554465,0.7392312492947414,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,0
2996,0.381120924998203,0.08849232471181,0.8025770095358823,0.6919972990801961,0.7510724973590708,Oc1cc(Cl)c(Cl)cc1,0
1232,0.3855069069984882,0.2078721211214185,0.7580814802515438,0.845142394620771,0.954465563931913,CCCCCCCCCCCCCCCS(O)(=O)=O,1
881,0.3832927543658817,0.0500758591159847,0.8545515896812993,0.8442389067031764,0.9509911223155644,CC1CCCC(C)(C)C=1/C=C/C(=O)CC,1
1242,0.3828686613938088,0.31889737955843,0.807240616068234,0.3156624950761301,0.7238480492890965,CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1,0
1312,0.5327984875021956,0.0525503839704975,0.8722722206206942,0.8442395233862208,0.751053720108754,CCCCCCOC1=CC(=O)C(C=C1)c1[n]c([n]c([n]1)-c1ccccc1)-c1ccccc1,0
163,0.0543072149385199,0.0544869646757062,0.5782266431315041,0.2093386790830117,0.5458804809043162,CC#CC,0
2627,0.3846663530089831,0.0311358958272984,0.7441991151904875,0.8444034892220629,0.7192388460903361,O=C1CCCCC(=O)OCCOCCO1,1
3124,0.5378340099525709,0.051445625694341,0.8392784488187439,0.994694368199839,0.755851682168226,[O-][N+](=O)c1cc2[nH]c(=O)[nH]c2cc1,0
2979,0.3855436521260542,0.2253982028246304,0.9264782782590024,0.8451392359370564,0.95693257963787,Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1,0
1733,0.3843134351592114,0.0506598101042735,0.8154480320266532,0.8442392680958564,0.7573133252500278,COC(=O)c1ccccc1O,1
483,0.3813019035564711,0.2253812384179069,0.8843411392509505,0.6921579635439142,0.9521136740868382,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,0
1556,0.0501482064907401,0.0503141904570893,0.7632499989519741,0.1280853748335094,0.7217441517833104,CCc1ccccc1,0
1295,0.3811140236121226,0.2016680114815869,0.6939587569480274,0.69198042956001,0.5196594845492032,CCCCCCCCSCCO,1
2612,0.5305302021659486,0.0527580780755817,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
1637,0.5303264791979756,0.0226316302774072,0.8057671932583411,0.8442390874715588,0.7589968906394281,CN1C(O)C(O)N(C)C1=O,0
684,0.385646567247905,0.3216191589132233,0.824527572575494,0.8441502337404103,0.952814267256517,CC(CCl)OP(=O)(OC(C)CCl)OCCOCCOP(=O)(OC(C)CCl)OC(C)CCl,0
2055,0.0540335747566362,0.0542124187808175,0.8237713114370601,0.1284841389363696,0.7430271200715954,Cc1cc(ccc1)-c1ccccc1,0
626,0.3816599331975423,0.2063436056180801,0.7147274373120511,0.3145764910179369,0.7192147827242851,CC(C)OC(S)=S,1
706,0.5286340847660669,0.0504072665706115,0.7840535964297177,0.3894347939767152,0.7392793567882662,CC(N)c1ccccc1,0
860,0.5607807036148622,0.0523647887784812,0.8571304093286372,0.844404103812056,0.7529087409504202,CC1CC(=O)N=NC1c1cc(N)c(cc1)NC(=O)c1ccc(cc1)OC,1
1586,0.5297267014697713,0.0127146226492821,0.6603220506568478,0.8443210762167077,0.714319065306224,CN(C)C=O,0
1842,0.3842617507784029,0.0505882110481698,0.8043809153280221,0.8442423550220481,0.740937706551815,COc1ccc(cc1)C(O)=O,1
430,0.3832860122707382,0.0519388788042943,0.8288613704622381,0.8443212675857534,0.9507071354186398,CC(C)(C)c1ccc(C=O)cc1,1
531,0.3832925428446287,0.0506745302011286,0.8043809153280223,0.8442387333444654,0.7483979972727839,CC(C)C(=O)c1ccccc1,1
814,0.5295344377515945,0.0478503298422199,0.9426577947726188,0.844404087445247,0.952877149424052,CC12CCC(C=C1)(C1C2C(=O)N(CC(CCCC)CC)C1=O)C(C)C,0
1121,0.3842347654774167,0.0321299489901433,0.7059279565365553,0.8442422849103819,0.7179534212249863,CCCCCCCCC(O)=O,1
755,0.3842751550273098,0.0507526191935912,0.8180224650158304,0.8442394298097573,0.7573202007219532,CC/C=C/CCOC(=O)c1ccccc1O,1
3181,0.3833726549048117,0.0577064190141687,0.8482220965046994,0.3167758473222282,0.7737913721016401,c1cccc2oc3ccccc3c21,0
2391,0.5295813574651085,0.0494329698224654,0.7773832130211165,0.8442395845085948,0.7229820367401687,NC(=O)Nc1ccccc1,0
2809,0.5302537807490717,0.0472441723663396,0.8300115097161912,0.8444079567985001,0.7615788712177642,OC(=O)c1[n]cccc1C(O)=O,1
1613,0.5301132639498021,0.0549072230196848,0.8682697006234352,0.1249101857283194,0.7557326490899778,CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0
68,0.0412016539381059,0.0413380259924542,0.7147274373120511,0.1184296579287536,0.5331238824080743,C1CCCC=C1,1
2848,0.383321293439701,0.0520364384691237,0.8318651256816251,0.8442390628545735,0.7528429495605699,OC(C(=O)c1ccccc1)c1ccccc1,1
2444,0.5286329112860257,0.0186598342309154,0.5782266431315041,0.6919801874633354,0.4990038092811717,NCCO,1
778,0.52957781792488,0.0383104402790447,0.8605702332708101,0.1650422228046321,0.951864982486792,CC1(C)CC(CC(C)(C)N1)NCCCCCCNC1CC(C)(C)NC(C)(C)C1,0
3051,0.5611194381749565,0.0577033876219051,0.8616691673729586,0.6919980969278987,0.7714952318988642,Oc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N\c1ccccc1,0
2642,0.5295262926744275,0.0495043843852565,0.8314163668286864,0.8442388665824712,0.7481065682152931,O=C1COCCN1c1ccccc1,0
1214,0.5286335790518177,0.0341653437480719,0.7059279565365552,0.3894786848186561,0.5222897485482789,CCCCCCCCCCCCCCCCCCN,1
2407,0.5286345268536046,0.0503686820382252,0.7903492591832066,0.8442423501504797,0.737956018041709,NC(Cc1ccccc1)C(O)=O,1
837,0.5297343859628008,0.0515903883942932,0.8455947137229038,0.8447328645479681,0.7553550310368842,CC1=CC(=O)N(Cc2cc(CN3C(=O)C(C)=CC3=O)ccc2)C1=O,0
2067,0.5607829745541979,0.0877904256014068,0.852399790215839,0.9946951431324222,0.7642904339070349,Cc1cc(ccc1/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O)N(CCOC(=O)OC)CCOC(=O)OC,0
361,0.5286350806674305,0.0378743664568559,0.799089567606983,0.389415750094242,0.9509593347399404,CC(C)(C)CC(C)(C)N,0
2561,0.5286364996853532,0.0551628920858174,0.8999661188666285,0.8444032532878802,0.7745844094636185,Nc1cccc2c1C(=O)c1ccccc1C2=O,0
1439,0.9966949022827528,0.2078611441683659,0.9473713547211208,0.996905786263705,0.9923997541472142,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2381,0.5608003082824791,0.014404504556838,0.714727437312051,0.8444039348273116,0.718827112682227,NC(=O)/N=N/C(N)=O,0
2236,0.3816536715712866,0.0865993054981126,0.6603220506568479,0.3145503144965611,0.5146261173731113,ClCCOCCCl,0
466,0.38111866011233,0.053698847808703,0.7412843120626681,0.6919598662720243,0.9495281584330466,CC(C)(O)C#C,0
2647,0.5305317239991414,0.0572617732170438,0.8817406203888558,0.8444045785632741,0.7755637414373476,O=C1N=C(C2C1=C(NC2=O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)-c1ccccc1,0
2065,0.537815758826973,0.0506710364355087,0.8015088924068288,0.9946941377339128,0.7415013020806622,Cc1cc(ccc1)[N+]([O-])=O,0
2202,0.2780133839886365,0.0909195993773564,0.7632499989519741,0.0283161326253735,0.94973635673252,ClC(Cl)(CCl)CCl,0
2818,0.3843017056341771,0.0511622887677315,0.8372757053862885,0.8442427827207595,0.7637812884673018,OC(=O)c1cc(O)c(O)c(O)c1,1
1645,0.9942772836493248,0.0560486856256431,0.9214706909675624,0.99469208252077,0.786320890573352,CN1CCN(CC1)c1c(F)cc2c3c1OCC(C)[n]3cc(C(O)=O)c2=O,0
2730,0.3847954266506974,0.2082930493355183,0.880487633680706,0.8451375584279763,0.9570016640298088,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1,0
2759,0.3842364276152601,0.0934163196338416,0.7773832130211163,0.8442421341659045,0.9506939744230114,OC(=O)C(Cl)(Cl)Cl,0
1389,0.3832860095050696,0.0513891002252841,0.794876259107552,0.8443212625710932,0.7235625178441566,CCCCc1ccc(C=O)cc1,0
663,0.5302530529784621,0.0478953164847309,0.8554403030275223,0.2432307278922597,0.75905582038268,CC(CC)C1CCCc2ccc[n]c21,0
2350,0.5329289175258003,0.0901671545694393,0.8715855462676202,0.6958809401367438,0.7823415903742933,N#Cc1c(C#N)c(Cl)c(Cl)c(Cl)c1Cl,0
310,0.3842550726216296,0.0472983165141152,0.9159956760621708,0.8442393919987943,0.952082478589505,CC(=O)OCCC1=CCC2CC1C2(C)C,1
1467,0.3847599913016122,0.0253519128045491,0.7600258115027632,0.8444261106909072,0.7398665974183487,CCOC(=O)C(=O)OCC,1
2633,0.5303841743355879,0.0331535806699427,0.8068083872365254,0.8447332776392851,0.7483264035940949,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,0
722,0.5297180588260821,0.0259057401236976,0.7147274373120511,0.6919661778317399,0.7168094581176356,CC(O)CN(C)C,1
2388,0.5286442637465885,0.5960498968253198,0.6603220506568478,0.8442392546029438,0.7179396955436564,NC(=O)CI,0
1222,0.3842783076463374,0.0540003583021923,0.8813367330750288,0.8442400897686515,0.9511590800406045,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1251,0.384832485250953,0.3216224647604349,0.7580771391658644,0.8439915506287556,0.9519972615045976,CCCCCCCCCCCCOP(O)(O)=O,1
2092,0.9944454256330943,0.2078624633817384,0.8672725193310946,0.99484979833748,0.9558451039725192,Cc1cc[n]2[n]c([n]c2[n]1)S(=O)(=O)Nc1c(F)cccc1F,0
2377,0.5335921081373471,0.0245173613297561,0.6797461866305621,0.6957025350059579,0.7179525790231188,NC(=N)NC#N,0
1886,0.004370175611434,0.2021822365351444,0.5053886176234343,0.0887408293897898,0.4783365852993791,CSC,1
935,0.3811214224571229,0.0538983671397894,0.8846189808686097,0.6919975872132068,0.9511515280841226,CCC(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
103,0.3842573235965778,0.0399129094783909,0.7990895676069827,0.844238934779272,0.7234035883948852,C=C1CC(=O)O1,1
1870,0.3818714741675193,0.0496332184123717,0.7939132672310636,0.6919972882504896,0.7509737381052584,COc1ccccc1O,1
2342,0.5329277065885081,0.0325571624293304,0.6797461866305619,0.6958802583668933,0.5200290483661527,N#CCCOCCC#N,1
2244,0.2763556260112532,0.6266527494519112,0.8590459724725772,0.1289021265767067,0.952108357677182,Cl[Si](Cl)(c1ccccc1)c1ccccc1,0
2892,0.5297507439299372,0.0270204679148435,0.848043098830573,0.691980360739804,0.7373362985686006,OCC1CN2CCN1CC2,0
419,0.0537061402957024,0.0538839005548942,0.875358763290788,0.1139471763147375,0.9514627592324996,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,0
1939,0.5611397164644001,0.0870605686527944,0.8701290269076769,0.6957032242938199,0.7745736532057069,Cc1c(C#N)c(NCCCOC)[n]c(NCCCOC)c1/N=N/c1ccc(cc1Cl)/N=N/c1ccccc1,0
2551,0.5378209945936234,0.0498265350675842,0.799089567606983,0.9946941514329584,0.7409308013048543,Nc1ccc(cc1)[N+]([O-])=O,0
500,0.3811210841063466,0.0533377377769729,0.8620700753974352,0.6919976084796247,0.9521088521083824,CC(C)(c1ccccc1)c1ccc(O)cc1,0
2338,0.5607838247746164,0.0524092438179378,0.8268237559585094,0.994694993065432,0.7424445399095101,N#CCCN(CCOC(=O)c1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
905,0.3811136655476441,0.0541408464036867,0.6603220506568479,0.691980280899243,0.5514711383581422,CCC#CCCO,1
1001,0.3850011053040836,0.036882663690086,0.8083180828195072,0.8445693809988069,0.7400328694826473,CCCCC(CC)C(=O)OC(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC,1
2018,0.5288092593602283,0.0511086450731004,0.8025770095358827,0.389706994131308,0.7510724973590714,Cc1cc(N)ccc1N,0
216,0.5611367083635423,0.0882179862543853,0.8574007463554333,0.8447372784444065,0.7594339836093579,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
2394,0.5330473778191935,0.3222853845091437,0.8663433409491262,0.8444367658283438,0.9537022863417208,NC(=O)c1c[n+](ccc1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[n]2c[n]c3c2[n]c[n]c3N)C(O)C1O,1
177,0.3842757609748637,0.0425695506158701,0.7528664876490259,0.844239234758625,0.7394896856179162,CC(=C)C(=O)OCC(C)O,1
1185,0.3849864023803566,0.0361945231711703,0.7872657326127512,0.8444046871597626,0.7390753488458383,CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O,0
1488,0.3846377259579805,0.3216365795695006,0.8125673404856336,0.8443194687572031,0.9524485332637458,CCOC(=O)CP(=O)(OCC)OCC,0
2915,0.5308560376422244,0.0208399159980275,0.8229284651304064,0.6922992174448785,0.7211097846607345,OCCN1CN(CN(C1)CCO)CCO,1
1176,0.5297686909230461,0.0345723217430316,0.7374440980424106,0.8442393159806278,0.7188716704320361,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,1
614,0.5334597924512274,0.224775258174435,0.9155113614471444,0.8444045379266845,0.7811304587034587,CC(C)Nc1[n]c([n]c(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)[n]1)-c1ccccc1,0
3119,0.5607864285622495,0.0582254141131296,0.8838621650868176,0.9948543521721344,0.7764951025179943,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)c(cc2ccccc21)C(=O)Nc1ccccc1)[N+]([O-])=O,0
2072,0.5329567134768691,0.05430566722435,0.8398510428093514,0.695885095894031,0.7523418643847282,Cc1cc(ccc1C=C(C#N)C#N)N(CCOc1ccc(cc1)C1CCCCC1)CC,0
1629,0.5296508269856628,0.224985834009159,0.8431689158695758,0.3895376166794526,0.7638160219046679,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0
1062,0.3842342934038423,0.0306882412858853,0.6968077282377033,0.8442421913507192,0.7179520830122254,CCCCCC(O)=O,1
131,0.3846174240566005,0.0517093487340747,0.8399953303283454,0.8444038040436843,0.7617484954655286,C=CCOC(=O)c1ccccc1C(=O)OCC=C,1
545,0.0376253622139191,0.0377498972131271,0.7990895676069827,0.0914593670788907,0.7363643014274247,CC(C)C1CCC(C)CC1,1
3001,0.3813513261007628,0.0870143884219107,0.8025770095358827,0.6921713842624702,0.7510724973590714,Oc1cc(Cl)ccc1O,0
2717,0.3848549008949238,0.3213938904005722,0.8491244195015933,0.8439873917880845,0.9527108828467666,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,0
1635,0.5298161986580836,0.2171510052930848,0.8218568685695645,0.1293398610632783,0.7487686409044135,CN(c1ccccc1)C(=S)SSC(=S)N(C)c1ccccc1,0
2738,0.9944457527717732,0.0541577923412424,0.8660304243038277,0.9948499771740364,0.7756939260916041,O=c1[nH]c2ccccc2[n]1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
70,0.5326081966246843,0.034912162614248,0.7840535964297177,0.257497126335579,0.7166873768854154,C1CCCCC1N=C=NC1CCCCC1,0
1700,0.53273501816046,0.0326094940261592,0.7038691215554551,0.8442391221403147,0.7188221189498749,COC(=O)CC#N,1
2950,0.9952315958698614,0.2078776439247651,0.8229284651304061,0.9955192640364104,0.9744897266172612,OS(=O)(=O)C(F)(F)F,0
3161,0.5305419759000141,0.0340644884075531,0.7147274373120511,0.2451561244368546,0.5443637495622906,c1c[n]cc[n]1,1
1914,0.5321684665305577,0.6261796387476297,0.8162179722764126,0.3178871406401544,0.9499689364194012,C[Si](O/N=C(\C)/CC)(O/N=C(\C)/CC)O/N=C(\C)/CC,0
2910,0.548363727054904,0.0200671015409,0.7336251309521544,0.8446534798885645,0.7161276234807809,OCCN(CCO)N=O,1
2499,0.528636507095579,0.2079048348365263,0.8563066697468785,0.8451421444736289,0.9556469125798706,Nc1cc(Cl)c(Cl)cc1S(O)(=O)=O,0
44,0.3832855504347128,0.0437019964737703,0.7038691215554547,0.8443210963248231,0.7218820276688942,C/C(/C=O)=C\CC,1
3110,0.5378160832328662,0.0875608527978543,0.8237376475388088,0.9946941581264984,0.7575466554354704,[O-][N+](=O)c1cc(Cl)ccc1Cl,0
2609,0.3832929232509459,0.0526173209750883,0.824527572575494,0.8442388872781625,0.7500057292153464,O=C(c1ccccc1)c1ccccc1,0
731,0.3813260268401524,0.0255929925442827,0.6603220506568478,0.6921406855391792,0.7142801443688659,CC(O)CO,1
2690,0.5305258410712788,0.0877317246097642,0.8126688398149718,0.8444719983142333,0.7514571512179783,O=C=Nc1ccc(Cl)cc1Cl,0
3162,0.5317570912054217,0.057973111355566,0.878320386223002,0.2454785770674753,0.7752613573104749,"c1c[n]ccc1C1C2C=CC(N=2)=C(C2C=CC(N=2)=C(C2C=CC(N=2)=C(C2C=CC=1N=2)c1cc[n]cc1)c1cc[n]cc1)c1cc[n]cc1 |c:32,t:13,20,27|",0
2590,0.5297071477370867,0.0886419169495296,0.8216834707756837,0.8442392722629832,0.751138477286892,O=C(Nc1cc(Cl)c(Cl)cc1)Nc1ccc(Cl)cc1,0
1170,0.0928002359446857,0.2247407767000968,0.7038691215554547,0.0895762279787679,0.521665951856624,CCCCCCCCCCCCCCCCBr,1
1583,0.5297198072962201,0.0410894612868569,0.909513646459693,0.1104911515441431,0.951356046055928,CN(C)C12CC3CC(C1)CC(C2)C3,0
1771,0.3819871505080838,0.0544805447241812,0.8331327119763005,0.3151987452335806,0.7426342278465698,COCc1ccc(cc1)-c1ccc(COC)cc1,0
2087,0.5305508216849577,0.2082705229850754,0.8658643289161463,0.8442398057120954,0.7595535491458354,Cc1cc2[n]c3[s]c(=O)[s]c3[n]c2cc1,0
944,0.3832861712194892,0.0472745881344833,0.8407659829295041,0.8443212981912012,0.9520812650299374,CCC(CCC1CC=C(C)C1(C)C)C=O,0
1979,0.5302528768441559,0.0472380510299325,0.7773832130211159,0.2432517406399646,0.7259847540257781,Cc1cc(C)[n]cc1,1
300,0.3843207304388412,0.0433219203602111,0.7259637078370496,0.8444495830266876,0.721930726912237,CC(=O)OC/C=C(\C)/C=O,1
2320,0.9941535550154268,0.9995200493314702,0.8899341326973828,0.994638616361302,0.9534897971398524,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
699,0.2778174000704276,0.0900440295762625,0.6189721174939861,0.0887542772761266,0.7133708240361367,CC(Cl)Cl,0
2653,0.5290422806380768,0.0901610999253307,0.8885307024024707,0.8444036689034686,0.7850333901687659,O=C1NC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,0
3074,0.9942766085957212,0.0496072967727649,0.7838869961866185,0.9946913198211582,0.7506133532833198,Oc1ccccc1F,0
285,0.5291038520469744,0.0540143908172563,0.8320144381355882,0.8442392750967374,0.7426457688221052,CC(=O)Nc1ccc(cc1)-c1ccc(N)cc1,0
2069,0.5611245212419722,0.0526541821221122,0.8298746728178429,0.8442400437033499,0.7515614838116579,Cc1cc(ccc1/N=N/c1ccc(cc1)NC(=O)OC)/N=N/c1ccc(O)cc1,0
2382,0.5327433529702401,0.2263208364866079,0.7939132672310637,0.8442394931842163,0.9509357352538752,NC(=O)C(Br)(Br)C#N,0
2332,0.5327352431658339,0.0870458100848654,0.8171609956817487,0.8442389376724189,0.7573167964934748,N#CCC(=O)c1ccccc1Cl,0
2025,0.3813026194220055,0.0508768593446558,0.799089567606983,0.6921577300717172,0.7306881852934718,Cc1cc(O)cc(O)c1,0
879,0.0459093252365916,0.0460612790636297,0.799089567606983,0.242291709536517,0.7381700789601012,CC1CCC(CC=1)C(C)=C,1
1169,0.3849864318042595,0.042362494451513,0.7872657326127512,0.8444047034856967,0.7391049428662613,CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O,0
3127,0.5378159437611942,0.0864019618857898,0.8043809153280218,0.994694160201893,0.7409377065518148,[O-][N+](=O)c1ccc(CCl)cc1,0
469,0.38337227892608,0.0509508238332764,0.8369097912437028,0.8442391979926018,0.9507145364521612,CC(C)(O)C(=O)c1ccc(cc1)OCCO,0
1924,0.5323157316332865,0.0536634874097525,0.8688496840899772,0.8445709801784627,0.7727665913744086,C[n]1c2ccc(cc2[n]c1CNc1ccc(cc1)/C(/N)=N/C(=O)OCCCCCC)C(=O)N(CCC(=O)OCC)c1cccc[n]1,0
2294,0.9950990442634424,0.0874056468785317,0.8229284651304061,0.9954167349557193,0.97193561082925,FC(F)(Cl)C(F)(F)Cl,0
2027,0.3811204717825496,0.0518260980099166,0.8025770095358827,0.6919973110031127,0.7510724973590714,Cc1cc(O)ccc1C,1
639,0.0516950773557027,0.0518661812611235,0.8142223601261476,0.1215004860302602,0.7406457712799687,CC(C)c1ccc(cc1)C(C)C,0
16,0.0979363556167762,0.2268120189375939,0.8790682847629216,0.0850604058793207,0.7838079518307978,Brc1c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
3081,0.5297101812130256,0.2289027514769492,0.7977685408761348,0.0965365162880377,0.7392220654187369,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,0
1031,0.5378171466195516,0.0507578044882214,0.821076331312164,0.9946945493470762,0.7424067174776328,CCCCC(COC(=O)c1ccc(cc1)[N+]([O-])=O)CC,1
633,0.0586248049788908,0.0588188453711227,0.8842431315137808,0.1227510036717554,0.7747012835902624,CC(C)c1cc2c(cccc2C(C)C)c(c1)C(C)C,0
162,0.092671608401941,0.2247290554649783,0.3573637186560255,0.087848503637773,0.2623724541963277,CBr,0
3086,0.5295163640933422,0.2063534444166852,0.8142223601261476,0.1289840504472453,0.738553806624658,SC(=S)N(Cc1ccccc1)Cc1ccccc1,0
2379,0.54935522521109,0.0161182376297803,0.7147274373120511,0.994694120037076,0.7204456821891979,NC(=N)N[N+]([O-])=O,0
3058,0.384254351004663,0.0506223232937596,0.8015088924068291,0.8442424425441237,0.7415013020806619,Oc1cccc(c1)C(O)=O,1
2889,0.3812920533712542,0.0427196033434098,0.8645252587945733,0.6921397998968185,0.7542523329636476,OCC1CC2CC1C1CC(CC21)CO,0
76,0.3816529626238734,0.0273330035668217,0.6464770402217779,0.3145503112689096,0.5204902199462285,C1CCCO1,1
2852,0.3811163323262829,0.0867352783477655,0.6903736904571114,0.6919660179220439,0.7151786055267784,OC(CCl)CCl,1
170,0.5290342665579169,0.0426161919010942,0.7412843120626682,0.84423893587278,0.739475837399788,CC(=C)C(=O)NCO,1
2805,0.5315274719795635,0.2016890426989887,0.7742122448034584,0.8442423181155592,0.721852271409886,OC(=O)CSc1[n]ccc[n]1,1
1642,0.5296157451006875,0.0293585539762301,0.7508222412764073,0.10531072932315,0.7152030705211436,CN1CCCCC1,1
1215,0.5297187397413143,0.0342284137746079,0.7125241711510415,0.1108046058570378,0.7142986182537987,CCCCCCCCCCCCCCCCCCN(C)C,0
1003,0.3847232649252392,0.0355752958020483,0.7781923970182628,0.8444043366548615,0.7392200641734281,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CCCC)CC,1
864,0.5329776118029637,0.0541320632359355,0.896225406366545,0.8442402396072688,0.9509261373011816,CC1CC(C)(C)N(CCOC(=O)Nc2ccccc2)c2ccc(C=C(C#N)C#N)cc21,0
1858,0.5378165656030687,0.0499743757926302,0.833787244790277,0.9946942371131822,0.7578039614113449,COc1ccc(cc1[N+]([O-])=O)OC,0
1954,0.5307816903697002,0.0580046998783788,0.9336808585664012,0.8444053342809528,0.953853266847788,Cc1c(c2ccccc2[n]1CC)C1(OC(=O)c2ccc(cc12)C(=O)OCC)c1ccc(cc1OCC)N(CC)CC,0
2861,0.3837213654252593,0.0551990981314418,0.8493563492750599,0.8444053633301638,0.761422679961045,OC(COc1cc(O)c(cc1)C(=O)c1ccccc1)COc1cc(O)c(cc1)C(=O)c1ccccc1,0
1374,0.3814206779004716,0.9999999999999998,0.7249206970623792,0.8439895214874003,0.7188330962590828,CCCC[Sn](=O)CCCC,0
1793,0.3856901876163161,0.0566344777015294,0.8824958016122615,0.8442410962189344,0.7764987982034138,COc1c2occc2cc2ccc(=O)oc21,0
1963,0.9952325704699768,0.051162071188534,0.856168508175189,0.9955190632661888,0.950709996030054,Cc1c[n](c[n]1)-c1cc(N)cc(c1)C(F)(F)F,0
2912,0.5295339500813978,0.0517925768482423,0.8453228480159404,0.8444037543855354,0.7669182563902041,OCCN1C(=O)c2ccccc2C1=O,0
1029,0.3846186319186926,0.2016713249542924,0.767207357864689,0.8444040838979394,0.7195903207585085,CCCCC(COC(=O)CSCC(=O)OCC(CCCC)CC)CC,1
1568,0.5320715690371127,0.6260926211478126,0.810106987617974,0.3160132254282637,0.95019110370476,CN(C)C(=NCCC[Si](OC)(OC)OC)N(C)C,0
1571,0.5297280831252831,0.0390295947998278,0.7480182798647516,0.8442388778999816,0.7378056697378689,CN(C)C(=O)CCCCCCCC=C,1
1992,0.0522829693966591,0.0524560191473951,0.799089567606983,0.1159893976690058,0.7306881852934718,Cc1cc(C)cc(C)c1,0
2180,0.5295263370620718,0.0508781550231018,0.8351123064694372,0.84423899253968,0.759058413053177,Cc1ccccc1N(CC)C(=O)/C=C/C,0
21,0.3816654265623955,0.2255334333321043,0.8449717280690586,0.314715238037985,0.7697430532960972,Brc1cc(ccc1)Oc1ccc(Br)c(Br)c1Br,0
2296,0.995732669206205,0.0399845662528249,0.7857324789593177,0.995987407890638,0.949953061501922,FC(F)(F)/C=C/C(F)(F)F,0
9,0.0935749344286445,0.2250258450144069,0.5782266431315041,0.0287034399427807,0.4990038092811717,BrCCBr,0
1231,0.3811143879001744,0.0335321849786923,0.7025578444837585,0.6919805848801694,0.5213302511621484,CCCCCCCCCCCCCCCO,1
484,0.3818556924421066,0.2261895711587638,0.8877617704988585,0.314823302074895,0.952116305163054,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,0
883,0.5290237016884767,0.0322942967455517,0.7773832130211159,0.1642770232143525,0.7177458067950198,CC1CCCC(C)N1,0
2123,0.0517534240192743,0.0519247210444797,0.8448755883258078,0.2437791258737851,0.7403475424934246,Cc1ccc(cc1)C1CCC(CC1)C1CCC(CC1)C=C,0
1657,0.5291345279498585,0.3292165936061108,0.7967301870917228,0.8442389047497085,0.952441939905772,CNC(=O)CSP(=S)(OC)OC,0
2673,0.5303297717388471,0.0618247516640869,0.92324896817187,0.8452322927868405,0.7845093178581396,O=C1c2ccc3c([nH]c4ccc(cc4c3=O)C(=O)Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c2C(=O)c2ccccc12,0
63,0.0506753554850478,0.0508430842452236,0.8142223601261473,0.1281038682594622,0.7399668548565381,C1C=CCCC1c1ccccc1,1
2503,0.5286358446373969,0.0875602705125719,0.8025770095358827,0.3895376024385747,0.7510724973590714,Nc1cc(Cl)ccc1Cl,0
1042,0.3842341363446495,0.0298852464690825,0.6903736904571111,0.8442421601879437,0.7179516124111254,CCCCC(O)=O,1
2881,0.9977868951749852,0.0358304895728958,0.9563248638754558,0.9979324156908662,0.9938142964779546,OCC(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,0
2383,0.5291055827601503,0.0310647570985353,0.7637909887240835,0.844239343229723,0.7381245459241802,NC(=O)C1CCCN1,1
1562,0.002369258622568,0.5960490920106145,0.3573637186560255,0.0877713484223483,0.2623724541963277,CI,0
941,0.3847215765202438,0.0346406499547355,0.7722673254447999,0.8444040874783876,0.7392068142374304,CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC,1
1375,0.0291320274975035,0.9995122460832836,0.8229284651304061,0.0902864153824652,0.9501932398277384,CCCC[Sn](CCCC)(CCCC)CCCC,0
324,0.384146986825236,0.9994799344764952,0.8284886942854307,0.844239445230974,0.9501978919826968,CC(=O)O[Sn](CCCC)(CCCC)CCCC,0
2392,0.5286455237053023,0.090160903732099,0.8849564208588396,0.844406123422637,0.7849042276955769,NC(=O)c1c(C(O)=O)c(Cl)c(Cl)c(Cl)c1Cl,0
90,0.5315203886369182,0.015722317197619,0.8753587632907883,0.1018155834003153,0.7235244954959283,C1N2CN3CN1CN(C2)C3,1
138,0.5333804901716674,0.0396114295001107,0.8783419065757779,0.844571640096778,0.7841264438432601,C=CC[n]1c(=O)[n](CC=C)c(=O)[n](CC=C)c1=O,0
2925,0.3820601045379201,0.0496191373384953,0.7980680668452029,0.6921400112690633,0.7235520824164746,OCCOc1ccc(cc1)OCCO,0
2222,0.2765284877077132,0.2256915640274089,0.8627523362794598,0.0206933444460547,0.7585165083212249,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,0
3165,0.5292114023802164,0.0519911529015374,0.8201299786797509,0.1660868673995577,0.7258949312851518,c1cc(ccc1Nc1ccccc1)Nc1ccccc1,0
3089,0.0249553217390547,0.2023185144067729,0.7430687799144425,0.0296707022542872,0.7160918191263133,SCCSCC(CS)SCCS,0
1252,0.385495427083343,0.2077567490519329,0.8316647478501547,0.8451382243097774,0.9558366829760204,CCCCCCCCCCCCOS(=O)(=O)c1ccccc1,1
343,0.5446707915756228,0.0370210207594854,0.8029889869287162,0.6958803978787222,0.950139029751972,CC(C)(C#N)NNC(C)(C)C#N,0
1514,0.3848482357623513,0.321388834589062,0.799089567606983,0.8439868725481241,0.952443310266694,CCOP(=O)(OCC)OCC,0
683,0.3848550616758199,0.3213898565091712,0.8295527151292557,0.8439870510507019,0.9524577873248056,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0
33,0.530251584312047,0.0506857014264273,0.7840535964297174,0.2440245280063283,0.7222502676914105,C(CCc1ccccc1)c1cc[n]cc1,0
251,0.3843227668151141,0.0311361662971372,0.7364623447481935,0.8444033312836208,0.7209278521903499,CC(=O)CC(=O)OCC,1
1372,0.0291194274178463,0.3196483593991188,0.7508222412764074,0.0900432626274737,0.7161037268672149,CCCCP(CCCC)CCCC,0
242,0.5290345034166744,0.0507167043780194,0.799089567606983,0.8444035074523866,0.7244993396466232,CC(=O)CC(=O)Nc1ccc(C)cc1,1
2637,0.384252295805219,0.0299053422186606,0.7508222412764073,0.844238949718739,0.718832652129597,O=C1CCCCO1,1
776,0.39776932603655,0.0393558036294496,0.8774974642599012,0.3295004702324539,0.9517236832296628,CC1(C)CC(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C,0
3006,0.3813024446464874,0.0496531615329837,0.7773832130211159,0.6921576541506804,0.7259847540257781,Oc1cc(O)ccc1,1
2617,0.5294284119071357,0.2013117264033503,0.8607798801477455,0.8444036072687737,0.9509008413638887,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,0
2108,0.5290352913601986,0.0511464801299832,0.8281780449085463,0.8442394558037019,0.7516719365174473,Cc1ccc(O)c(c1)NC(=O)C(CCCCCC)CCCCCCCC,0
832,0.3833089696439962,0.0495838090258749,0.9107168669355228,0.8442391910542362,0.9522826983502044,CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2O,0
2537,0.529097871891004,0.0557964385232069,0.9101911475983662,0.8444037430635281,0.7787210024980628,Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O,0
578,0.0389263345063419,0.0390551755526938,0.6968077282377034,0.2437802307779477,0.7142930888302027,CC(C)CCCC=C,1
492,0.5295162248725105,0.0546536542573224,0.892097425369879,0.8442434353910964,0.9535815500092216,CC(C)(c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
780,0.5382215606723659,0.0559170479163081,0.9024009531328844,0.2499490638747079,0.9588672510969832,CC1(C)CC(CC(C)(C)N1C)N(CCCC)c1[n]c([n]c([n]1)N(CCN(CCCNc1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)c1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)CCCNc1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1,0
1424,0.5295166691496163,0.05067334339297,0.8142223601261469,0.8443213002402585,0.7400635843183703,CCN(CC)c1ccc(C=O)cc1,0
3186,0.5328152199189491,0.051462238349346,0.8427688819076388,0.3152129705895981,0.7325793004597354,c1ccccc1Oc1[n]c([n]c([n]1)Oc1ccccc1)Oc1ccccc1,0
1015,0.5292117289576055,0.0558817125092837,0.921136162195804,0.8444049842893837,0.7823416269708057,CCCCC(CNc1ccc(NCC(CCCC)CC)c2c1C(=O)c1c(C2=O)c(O)ccc1O)CC,0
2808,0.3842346747820295,0.0503330340234693,0.7773832130211165,0.8442422735226598,0.7229820367401687,OC(=O)Cc1ccccc1,1
3014,0.3811206662093029,0.0569846346752401,0.8338166908639875,0.6919974027382363,0.7542747028493066,Oc1cc2ccccc2cc1,1
2232,0.2767058231026098,0.0866099021994659,0.6716240987153574,0.0387607347961728,0.5163127876366326,ClCCCCCCCl,0
863,0.383292303161685,0.0456796944980694,0.8315304356468202,0.84423874163299,0.9497485840591678,CC1CC(C)(C)CC(=O)C=1,0
1946,0.0525161273549055,0.0526899488278106,0.8090074830168518,0.1225733710553872,0.7630870132144979,Cc1c(C)cccc1C,0
493,0.5290278887680246,0.0557732933235092,0.868687257387876,0.1656968204192196,0.9525110705674026,CC(C)(c1ccc(cc1)Nc1ccc(cc1)C(C)(C)c1ccccc1)c1ccccc1,0
2936,0.3811144416670755,0.088497930060904,0.8086157884409674,0.6919804070054877,0.7510889154474752,OCc1cc(Cl)c(Cl)cc1,0
1741,0.3818431432322851,0.0280948859613793,0.7038691215554551,0.6919802857459686,0.7151901864197918,COC(C)CCO,1
2023,0.3855432851908711,0.2077610120239494,0.931535385916992,0.8451392787899064,0.95695122462582,Cc1cc(O)c(C)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)cc1C,0
2386,0.5349405041428326,0.2082204332599183,0.8715397332022339,0.8456524305255615,0.9560710327174238,NC(=O)CCN(CCO)c1[n]c(Nc2ccccc2)[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccccc3)[n]c([n]2)N(CCO)CCC(N)=O)S(O)(=O)=O)[n]1,0
2917,0.381324134714228,0.0182179585096827,0.5782266431315041,0.69214784569763,0.4990038092811717,OCCO,1
849,0.3845804443276348,0.0463224023341715,0.8727087742176783,0.8444079670461411,0.7638894887808736,CC1C2C=CC1C(C2C(O)=O)C(O)=O,0
402,0.3846664534708841,0.0567357253946197,0.8979929536342123,0.8444056048803779,0.9518442384715496,CC(C)(C)c1cc(C2c3cc(ccc3OC2=O)C(C)(C)C)c(cc1)OC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1987,0.3811206645682303,0.0527322892792654,0.824527572575494,0.6919972356682972,0.7635484990364546,Cc1cc(C)c(O)c(C)c1,0
1530,0.5607738612959157,0.0575119011137018,0.8619686468492539,0.6919978680911364,0.7719085689271529,CCOc1ccc(cc1)/N=N/c1ccc(O)c2ccccc12,0
179,0.3842827368703418,0.0425706585252283,0.7765192733640784,0.8442391119108834,0.7394932981236977,CC(=C)C(=O)OCC1CO1,1
3050,0.5607771925897724,0.2085066031963732,0.9038937676214276,0.8457979453080229,0.9564559752153045,Oc1ccc2cc(cc(c2c1/N=N/c1ccc(c2ccccc12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,0
1667,0.5291250653494148,0.0265846731599489,0.6603220506568478,0.1664026788744026,0.7142801443688657,CNC(C)C,1
622,0.3851606676253021,0.0864395200072987,0.7508222412764074,0.8442394332266125,0.7208178128424712,CC(C)OC(=O)OC(C)Cl,1
1314,0.3819654966653556,0.0301568841031508,0.6968077282377033,0.6919805386745287,0.520150369398375,CCCCCCOCCOCCO,1
1936,0.5611398108070245,0.2086676603829363,0.884677645524328,0.846002431440187,0.9571244529702898,Cc1c(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2c(O)[n](CC)c(=O)c(CS(O)(=O)=O)c2C)c(O)[n](CC)c(=O)c1CS(O)(=O)=O,0
3096,0.5378158070415058,0.2247553649562491,0.809007483016852,0.9946941977030904,0.9511411026923184,[O-][N+](=O)C(Br)(CO)CO,0
3052,0.560773815280811,0.0587615916313607,0.8660482363540228,0.6919978915094132,0.7716851885289985,Oc1ccc2ccccc2c1/N=N/c1cccc2ccccc21,0
3190,0.0510213156234282,0.9992513832244768,0.8555895553936461,0.1297740722357276,0.7554163713473427,c1ccccc1[Sn](c1ccccc1)c1ccccc1,0
2800,0.5299272364478522,0.0265174462145626,0.7953830820028462,0.8449080728603078,0.7226655024958993,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
766,0.3842548957315572,0.0443744005201489,0.8937345715645835,0.8442392864980142,0.9733097344692188,CC1(C)C2CC(OC(=O)C(C)=C)C1(C)CC2,1
1386,0.5315783804231256,0.0867664127312488,0.7826740742102732,0.8443212706706886,0.7522970391522735,CCCCc1[nH]c(Cl)c(C=O)[n]1,0
2721,0.3855845109262872,0.3216238578821087,0.858098537636635,0.8441513779835148,0.952832582568514,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)-c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
823,0.3843253673282172,0.0483508595105812,0.9385053831820565,0.8444038560728941,0.9730212434851484,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC12CCC(=O)O1,0
2777,0.5290231611288125,0.0309312942258004,0.7637909887240835,0.8442421815775165,0.7381245459241802,OC(=O)C1CCCN1,1
433,0.3832860312239408,0.0519922121384843,0.8300706061829963,0.8443212959314161,0.950707522492532,CC(C)(C)c1ccc(CCC=O)cc1,1
118,0.3842339743328553,0.0386907320777057,0.6603220506568478,0.8442421856384899,0.7179770665414215,C=CC(O)=O,1
2736,0.5328711184167538,0.0273297972351521,0.799089567606983,0.8445713603984173,0.7340813478549595,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0
407,0.5333903319063134,0.0576474066231009,0.9023646819432172,0.8445767229580992,0.9526439388230648,CC(C)(C)c1cc(C[n]2c(=O)[n](Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c(=O)[n](Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2=O)cc(c1O)C(C)(C)C,0
2125,0.3831026966873714,0.052665648513618,0.8859935292172318,0.6921426983021479,0.7511524731591285,Cc1ccc(cc1)C1OCC2OC(OC(C2O1)C(O)CO)c1ccc(C)cc1,0
2605,0.5302553829380163,0.0547161162926546,0.853630200176669,0.8442394196466663,0.7657092054480505,O=C(Oc1cccc2ccc[n]c21)c1ccccc1,1
555,0.3825092028634533,0.0395753940343899,0.7693339997992599,0.3153557672855118,0.7363412634944111,CC(C)C1OCC=CCO1,0
1280,0.3811218608830145,0.0520222894861656,0.8309292194952103,0.6919978500674943,0.7636096809874188,CCCCCCCCCc1cccc(O)c1CCCCCCCCC,0
3142,0.5378171748398453,0.0519551578246695,0.8590459724725772,0.9946946678247002,0.7720908151659522,[O-][N+](=O)c1cccc(c1C(O)=O)C(O)=O,0
966,0.3813259847578143,0.0280965100032137,0.6903736904571112,0.692140691896284,0.7151786055267791,CCC(O)CO,1
1229,0.3973963340217503,0.0363833021920237,0.7521675849588886,0.8444056208098851,0.7194647674828161,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,1
1132,0.5295245997148403,0.0332381658538097,0.7799599666371086,0.8442393212680817,0.7385466302658514,CCCCCCCCCCCC(=O)N(CCO)CCO,1
2091,0.5329770989776743,0.05494692247741,0.9015610032001172,0.8442398547804704,0.950926449706466,Cc1cc2c(cc1C=C(C#N)C#N)C(C)CC(C)(C)N2CCC(=O)Nc1ccccc1,0
821,0.3834873325468231,0.0500113911953393,0.9256341363851552,0.8444033775969428,0.9527501148354468,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2=O,1
2223,0.2775895086599624,0.0894581507623274,0.8627523362794598,0.0240322070632882,0.7585165083212249,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0
703,0.528635329079091,0.2047663701407737,0.6189721174939861,0.3895373176524604,0.7170600778181059,CC(N)=S,0
88,0.530304634374481,0.2058901701856417,0.8195232387154667,0.3145519925375849,0.7550644758880412,C1COCCN1Sc1[n]c2ccccc2[s]1,0
2307,0.9957333602329624,0.0512864374087126,0.8508768670427646,0.9959880174196908,0.9510837624775608,FC(F)(F)c1cc(ccc1)C(F)(F)F,0
2897,0.9973431641448324,0.0352871188178512,0.9506340618522277,0.9975113910530992,0.993021350485936,OCCC(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
2133,0.5290191153733317,0.2078790995856251,0.9181665278299976,0.8452626750428422,0.9558467318340786,Cc1ccc(cc1)S(=O)(=O)Nc1cc(OC)c(N)c2c1C(=O)c1ccccc1C2=O,0
1980,0.3836404727468712,0.3221571672308255,0.908494895781542,0.8445264818360247,0.9559254781745816,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1,0
2833,0.5302515634915514,0.0461516756165233,0.7840535964297177,0.8442422823610181,0.740838699690153,OC(=O)c1ccc[n]c1,1
1136,0.5302422973675038,0.0333926393469505,0.7934905146897346,0.8444061465473744,0.94974617714236,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,1
2998,0.3811209346196902,0.0877201238930545,0.799089567606983,0.6919972983974438,0.7306881852934718,Oc1cc(Cl)cc(Cl)c1,0
2195,0.2767202358987766,0.087188250301951,0.6189721174939864,0.1183839246364394,0.5269177444671713,Cl/C=C/CCl,0
2078,0.561118694708659,0.0524613975198788,0.8204255380630654,0.6919979636740751,0.7511414776245243,Cc1cc(ccc1O)/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1957,0.5383837405405973,0.0513987055061592,0.8616547275365217,0.995011780946496,0.7689980876875435,Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
1731,0.3846585557228197,0.0516181221170858,0.8372757053862888,0.8444035044268923,0.7617405325296411,COC(=O)c1ccccc1C(=O)OC,1
782,0.5306920557501478,0.0427794860911203,0.8708197129993777,0.844405751800843,0.9516332029689214,CC1(C)CC(CC(C)(C1)C/N=C/C(C)(C)COC(=O)CCCCCCCCCCC)/N=C/C(C)(C)COC(=O)CCCCCCCCCCC,0
1398,0.3811134023440021,0.0246191148575932,0.5782266431315041,0.6919801409693859,0.4990038092811717,CCCO,1
2589,0.5300757639737701,0.0514179661870844,0.7786379404305754,0.8444042223175132,0.7225874715209967,O=C(NCc1ccccc1)NCCCCCCNC(=O)NCc1ccccc1,0
2713,0.5488363294153706,0.013994329843475,0.8491244195015931,0.8448211861520678,0.7226281754246632,O=NN1CN2CN(CN(C2)N=O)C1,1
3101,0.537816309654684,0.0884159953840993,0.8427688819076388,0.994694181221697,0.7682267496695409,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,0
662,0.3842528107732201,0.0327372980801842,0.7547488632744723,0.8442390052546711,0.7381629385663004,CC(CC)C(=O)OCC,1
2719,0.3848516340542955,0.3213893438324515,0.8042219816781262,0.843986952591621,0.9524439542494676,O=P(OCCCl)(OCCCl)OCCCl,0
1007,0.5299277080396174,0.0360235601495745,0.8199556333312877,0.8444054666361951,0.7469509954544131,CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC,0
1651,0.5493546174702066,0.0179155864308656,0.8036264226912286,0.9946941989361532,0.7403045670250744,CN1COCN=C1N[N+]([O-])=O,0
286,0.5607817607647045,0.0870663271142685,0.8835896717809057,0.8445703746147581,0.7764777632163041,CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(/N=N/c2cc(ccc2Cl)C(N)=O)c1O,0
2971,0.3831934996665938,0.2046423111107415,0.7840535964297177,0.8440064397586957,0.740838699690153,OS(=O)c1ccccc1,0
2488,0.5291017354215071,0.2085652798018704,0.9216916924430432,0.8459967864699889,0.9563163387797584,Nc1c2c(c(cc1S(O)(=O)=O)Nc1cc(ccc1)S(=O)(=O)CCOS(O)(=O)=O)C(=O)c1ccccc1C2=O,0
1524,0.3841193127207414,0.320822659908939,0.7147274373120511,0.8439992782142336,0.7188314309644309,CCO[P+](=O)OCC,0
1259,0.5317933017982055,0.0328868833472048,0.758071345834742,0.9946734919865768,0.9495127181248622,CCCCCCCCCCCC[N+](C)(C)[O-],1
1273,0.5302095574100956,0.0502975369503854,0.8120398507914375,0.1281025067434858,0.9497456536346094,CCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
1384,0.2757283758438067,0.9995955054321792,0.8042219816781268,0.0900444405000041,0.9499663064019732,CCCC[Sn](Cl)(CCCC)CCCC,0
1721,0.3858299977098989,0.207905121753645,0.8596646666439256,0.8452663686398021,0.955619697946295,COC(=O)c1cc(cc(c1)C(=O)OC)S(O)(=O)=O,0
1455,0.9970181172083854,0.2078554960954542,0.9506340618522277,0.9972091631671928,0.9932180651969544,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1965,0.5307105275699735,0.2049317415888217,0.734546904552529,0.3895412440968294,0.7265345998285996,Cc1c[n]c(N)[s]1,0
2452,0.5460499276919792,0.0131292098431505,0.6603220506568478,0.8442394381316536,0.7179396955436558,NNC(N)=O,0
895,0.384340999127613,0.0527244084106678,0.8820722710455875,0.8442410355092809,0.7686004705726527,CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O,1
1266,0.3811213523624053,0.0507511049815349,0.7991915200815872,0.69199762458877,0.7509855048453421,CCCCCCCCCCCCc1ccccc1O,0
1875,0.3841327260738119,0.3218036091872934,0.826037796866572,0.8439869456801932,0.9522310210739354,CP(=O)(Oc1ccccc1)Oc1ccccc1,0
1528,0.5607906416349917,0.2247754998641754,0.8734139689489883,0.9948552207322046,0.7684417669201762,CCOc1cc(c(NC(C)=O)c(c1)/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,0
2817,0.3842359000538073,0.0875782742535727,0.8237376475388088,0.8442423290679049,0.7575466554354704,OC(=O)c1cc(Cl)ccc1Cl,0
2132,0.5289299376422396,0.2078752158770232,0.8377388799151619,0.8451941697418208,0.955836506845628,Cc1ccc(cc1)S(=O)(=O)NCCCCCC(O)=O,0
2030,0.5378160900982625,0.0509800715402388,0.8229284651304064,0.9946942183275108,0.7574790025568371,Cc1cc(O)ccc1[N+]([O-])=O,0
1338,0.5295137453671592,0.0290140245925609,0.7451188069889599,0.0945120307123545,0.7161063758813158,CCCCN1CCCC1,1
1871,0.382034856186253,0.0496034413393267,0.8029889869287165,0.3153463766104303,0.7513293517557508,COc1ccccc1OC,1
1791,0.3818732286427035,0.0894316477962572,0.8505728962268492,0.6919973851629958,0.7741231336036531,COc1c(O)cc(Cl)c(Cl)c1Cl,0
3069,0.384255031458474,0.0506593108267843,0.8102092561173379,0.8442424427686828,0.75719423222426,Oc1ccccc1C(O)=O,1
677,0.5288055999868129,0.0322536404519496,0.7108120856272898,0.3896433453147825,0.7151910065612216,CC(CCCN)CN,1
1770,0.3836652720905227,0.044050142386174,0.7637549246165182,0.8443212342900286,0.7273730908469351,COCc1ccc(C=O)o1,0
3031,0.3835506917716915,0.0552538210318974,0.9069236203449688,0.8444038184708527,0.7786115739709849,Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0
735,0.3820775377433723,0.0271547766536751,0.7429896731871889,0.6921257418176595,0.7156602023741103,CC(O)COCC(C)OCC(C)O,0
2315,0.9947539714219088,0.0863154798423544,0.6189721174939861,0.995102334472147,0.7133708240361367,FC(F)Cl,0
1477,0.5456363220145422,0.0495349016875498,0.8339914858095452,0.8444034643549867,0.7496734562328504,CCOC(=O)C1CC(=O)N(N=1)c1ccccc1,1
2118,0.3973008463438923,0.0526524683054079,0.818640304686022,0.8444039301504762,0.7421879299674979,Cc1ccc(cc1)C(=O)OOC(=O)c1ccc(C)cc1,1
1045,0.3832862860148216,0.0518420672442608,0.7893925308051188,0.8443213632384787,0.726767658749787,CCCCC/C(/C=O)=C\c1ccccc1,1
2166,0.5292141846384073,0.0571502448297419,0.9153102549571512,0.8444045069143264,0.7791700864711641,Cc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2C)c2c1C(=O)c1ccccc1C2=O,0
1182,0.3842361895791453,0.0342902508207546,0.712286280751587,0.8442425662262221,0.7179574854889474,CCCCCCCCCCCCCCCCCC(O)=O,1
1279,0.3828769046625084,0.3188998722293916,0.8302118954262127,0.3156992579448939,0.7267413858100478,CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(CCCCCCCCC)cc1)Oc1ccc(CCCCCCCCC)cc1,0
1056,0.384254395407074,0.0350094371610487,0.7231909794507829,0.844239062453956,0.7188335013383335,CCCCCC(=O)OC=C,1
1360,0.3817278866098732,0.0274544668781446,0.6716240987153574,0.6919803221853577,0.5163127876366326,CCCCOCCO,1
1589,0.5299123990037313,0.0247157751421543,0.7147274373120508,0.111312074442333,0.7146595857441143,CN(C)CCCN(C)C,0
294,0.3842555076452822,0.0504008576717436,0.7990895676069827,0.8442393127378296,0.7397597938885953,CC(=O)OC(C)c1ccccc1,1
1203,0.0370619816496196,0.0371846519332783,0.7120076836309658,0.0898472210341928,0.5265406959349722,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1493,0.3842737775611318,0.0506214823342895,0.8062200476425061,0.844239297425732,0.7412933122788115,CCOC(=O)c1ccc(O)cc1,1
825,0.3833277847950054,0.0483260123860583,0.9342869536301264,0.8442394810671561,0.9729150265123552,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(O)CCCO,0
144,0.3816598828998847,0.0352859162755954,0.7679607448629481,0.3148102023701729,0.7161031826267396,C=COC1CCCCC1,1
1768,0.5288097961004778,0.0509365924561014,0.81314261933405,0.3897079340542664,0.7514349969007009,COCc1cc(N)ccc1N,0
2221,0.2792572792617416,0.0935447438001645,0.9481369830510246,0.0725511210560339,0.9839603980899724,ClC1(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C(Cl)=C2Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,0
1822,0.560788654106374,0.2088566511865897,0.8919673476429086,0.8461285790753319,0.9564280338611812,COc1cc(ccc1Nc1[n]c([n]c([n]1)SCCCS(O)(=O)=O)SCCCS(O)(=O)=O)/N=N/c1cc2c(cc(cc2cc1)S(O)(=O)=O)S(O)(=O)=O,0
640,0.3842352158736393,0.0516575553763159,0.8142223601261476,0.8442423698775234,0.7416167280033823,CC(C)c1ccc(cc1)C(O)=O,1
2548,0.5288106741076497,0.2082904873218019,0.8647738666333162,0.8451375538564887,0.9569715067550424,Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,0
194,0.3843132410350582,0.0425976607641944,0.7481190592745546,0.8442393193908333,0.7394816575653989,CC(=C)C(=O)OCCOCCOCCCC,1
1129,0.3842350809206531,0.0327464049830739,0.7086128450059055,0.8442423473423841,0.717954316800251,CCCCCCCCCCC(O)=O,1
910,0.5607849070605608,0.0870529502352895,0.8505140028854202,0.9946952996744896,0.7534943787347567,CCC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,0
660,0.3842347761865197,0.0377390754952187,0.7831026992313663,0.8442422921846888,0.949516481734194,CC(CC(O)=O)CC(C)(C)C,1
451,0.9957638226490112,0.053678235533065,0.8961675729896253,0.9960268494337968,0.9817590565841492,CC(C)(CC)c1cc(c(cc1)OC(CC)C(=O)Nc1cc(O)c(cc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC,0
1226,0.0340378362051814,0.2006406749924786,0.7059279565365552,0.0895779016765057,0.5222897485482789,CCCCCCCCCCCCCCCCCCS,0
1582,0.5297197920619539,0.2063486558234821,0.7147274373120511,0.1114140365532113,0.7373682436332522,CN(C)C(S)=S,1
1364,0.3829546327226714,0.0283863185792232,0.7086128450059052,0.3158743223911237,0.5234286799160841,CCCCOCCOCCOCOCCOCCOCCCC,0
3088,0.0330805979734556,0.2006514536894149,0.7508222412764073,0.0389494114783219,0.7152030705211436,SC1CCCCC1,0
2918,0.3849142299336301,0.321895117139945,0.9073816120683432,0.84450808724458,0.9536584120517904,OCCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(=O)OCCO,0
1402,0.3842738681805224,0.0506316482259675,0.8068721026781241,0.8442393284527776,0.7412943855565984,CCCOC(=O)c1ccc(O)cc1,1
280,0.5607856247206282,0.2247742760209544,0.8581025952868987,0.9946949205960032,0.7644819733132022,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O)N(CCC)CCC,0
2756,0.3845787692405582,0.0407243554576052,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C\C(O)=O,1
645,0.0504383126499194,0.050605256829497,0.7840535964297177,0.1280821889460231,0.7392793567882662,CC(C)c1ccccc1,1
2245,0.2757881923837759,0.6264908703636305,0.8899341326973828,0.1297780940965227,0.9534897971398524,Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1,0
2008,0.5290351134623434,0.0870400997539915,0.8638476392205254,0.8442394043949111,0.7607334764736119,Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O,0
587,0.3842540294556791,0.031926233545213,0.7147274373120508,0.8442392005093775,0.7179902071985782,CC(C)CCOC(C)=O,1
258,0.5295158584469695,0.0544969831524309,0.9246937916790838,0.8444044383320468,0.9543766067218056,CC(=O)CCN(CC1(C)CCCC2(C)C1CCc1cc(ccc21)C(C)C)CCC(=O)c1ccccc1,0
1504,0.3816534298410854,0.019864592440574,0.6189721174939864,0.3145531012879071,0.5076207192431794,CCOCC,0
2636,0.3842524560943396,0.0307025370640193,0.7263423401723682,0.8442389806470518,0.7188327996151952,O=C1CCCCCO1,1
1301,0.3855070218473284,0.2079054264215673,0.8302108236249098,0.845142418171976,0.9556179247298696,CCCCCCCCc1ccc(cc1)S(O)(=O)=O,0
456,0.5295143403600093,0.0356056508367278,0.8076021853301062,0.8443212124259531,0.949749943941517,CC(C)(CN1CCOCC1)C=O,0
435,0.3811219616237191,0.0561588929606106,0.8890212828132732,0.6919978473733241,0.9514831862394028,CC(C)(C)c1ccc(cc1)-c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2863,0.3811207359762201,0.0935525590786424,0.9004715643330938,0.6919600708643117,0.9732544365992092,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,0
115,0.2767732325175256,0.0873789439638945,0.6903736904571112,0.2437759404685963,0.7152170705525123,C=CC(Cl)CCl,0
406,0.3812968242420735,0.0535792855301552,0.8803564959841291,0.6921491493903204,0.9511502578263162,CC(C)(C)c1cc(CO)cc(c1O)C(C)(C)C,0
920,0.397240179094287,0.0341329807682838,0.7871004026773267,0.8442397110747577,0.9497397317654906,CCC(C)(C)OOC(=O)OCC(CCCC)CC,1
23,0.0937393872975012,0.2249692522893179,0.7755101766658687,0.1213813769923965,0.7226892769871818,Brc1ccc(Br)cc1,0
2214,0.2778175303734671,0.0900774957974959,0.7840535964297177,0.128062804548266,0.7392793567882662,ClC(Cl)c1ccccc1,1
298,0.3853758862098484,0.0352072128077017,0.8606750012213298,0.8447336191904509,0.9513879401557744,CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC,0
670,0.3832857652200743,0.0506283932644512,0.7939132672310637,0.8443211989361306,0.7396201552922362,CC(CC=O)c1ccccc1,1
1473,0.9947540565535502,0.0228265224475607,0.7412843120626682,0.9951028601808164,0.7378012817539938,CCOC(=O)C(F)F,1
2643,0.9942767294708204,0.0510436223315579,0.8340026112688259,0.9946914822132876,0.7637532461089536,O=C1Cc2cccc(F)c2N1,1
235,0.3843229621527624,0.0349818876733425,0.7907413582031906,0.8444032957328009,0.7471843928546866,CC(=O)C1CCOC1=O,1
1798,0.3833310457823531,0.0508018401880372,0.8158973886121916,0.844321387706314,0.751446977894975,COc1cc(C=O)ccc1O,1
723,0.5297229033503443,0.0323429440823742,0.8011530786905564,0.8444048093038898,0.7396255123537894,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,0
1440,0.9963743457361875,0.207860569984931,0.9405015369518044,0.9966040436919006,0.9912496537995614,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2085,0.5295841310122276,0.0568148769924334,0.9411454442696228,0.8442401236498871,0.9538177987427426,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(CCCC)CCCC,0
3019,0.5302512329777667,0.0446680666425379,0.7508222412764073,0.6919972502492219,0.7209092310151618,Oc1cc[n]cc1,1
2175,0.5607734673038767,0.0574897495370455,0.8621742686074813,0.6919977603522646,0.7715013756387483,Cc1ccccc1/N=N/c1c(O)ccc2ccccc21,0
1011,0.5286330265966215,0.0334385267315149,0.7297649316130724,0.389477891417917,0.7160789066873162,CCCCC(CN)CC,1
1660,0.5291365871934333,0.0509023596403548,0.8258679926568313,0.8442393458381834,0.7570065045264608,CNC(=O)Oc1ccccc1C(C)C,0
2535,0.5378223383285468,0.0870161298173589,0.8237376475388086,0.9946941745435554,0.7575466554354695,Nc1ccc(Cl)cc1[N+]([O-])=O,0
2468,0.5309076669483037,0.0378428792532906,0.8102092561173379,0.8442423485254009,0.75719423222426,Nc1[n]cc[n]c1C(O)=O,0
1057,0.3842529791906766,0.0379636832093768,0.7274668836213795,0.8442390924154766,0.7188336960380083,CCCCCC(=O)OCC=C,1
1494,0.5290348711084545,0.0863748747224342,0.8162620189124767,0.8444034084221752,0.7413224644402621,CCOC(=O)c1ccc(cc1)NC(=O)CCl,1
213,0.5611338169884132,0.0885198905692239,0.8749828285408886,0.8447364754860751,0.7662405840123788,CC(=O)C(/N=N/c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)/N=N/C(C(=O)Nc1ccc(C)cc1C)C(C)=O)C(=O)Nc1ccc(C)cc1C,0
1779,0.3841832649947054,0.3208228881622479,0.6903736904571112,0.8439992195801569,0.7188092920536299,COP(=O)OC,0
1705,0.3846566170207905,0.0303463143922327,0.7336251309521541,0.8444032185886656,0.7192374535686469,COC(=O)CCCC(=O)OC,1
212,0.3832935705123579,0.0514285443786912,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
2510,0.5293160028672834,0.0519205331015102,0.8403462324272538,0.8444048500906602,0.745474219258455,Nc1cc(cc(c1)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
760,0.5315264910292363,0.0522080733928541,0.9085708152489864,0.2468908566257824,0.9551402654918096,CC1(C)C(C)C(C)(C)C2c3[n]c[n]cc3CCC1=2,0
146,0.3816580848239277,0.086352834125472,0.6439471700538358,0.3148650364057271,0.5131972991229173,C=COCCCl,1
3120,0.5607831214168382,0.0574787140749852,0.8651597626935784,0.9948535634550246,0.7715876461775304,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
828,0.5297123208199763,0.0449763932445263,0.9360195500294411,0.8442401721134201,0.9527337696271924,CC12CCC3C(CCC4CC(O)C(CC43C)N3CCOCC3)C1CC(C2OC(C)=O)N1CCCC1,0
1044,0.3832862860148216,0.0518420672442608,0.7893925308051188,0.8443213632384787,0.726767658749787,CCCCC/C(/C=O)=C/c1ccccc1,1
208,0.276539131042941,0.0870184959872023,0.7990895676069827,0.2422996487926753,0.7409308013048537,CC(=C)c1ccc(Cl)cc1,0
268,0.5290339120958452,0.0322597247253386,0.8585023565829203,0.8442397188790942,0.7530352488203682,CC(=O)NC1C(O)C(O)C(CO)OC1O,1
2465,0.5334418533932257,0.0504909825913402,0.834234945949116,0.3897288781118628,0.7438280026161198,Nc1[n]c([n]c(N)[n]1)-c1ccccc1,0
1161,0.039003015196779,0.0391321100461256,0.7025578444837585,0.2437814687571325,0.5214547865312212,CCCCCCCCCCCCCCC=C,1
3007,0.3855487239398121,0.207903921981135,0.846087904896851,0.8451425891132813,0.9556463098701906,Oc1cc(c(O)cc1)S(O)(=O)=O,1
2170,0.5291265737339037,0.0506722853733904,0.7862437289998441,0.1670412771263772,0.7264108024410079,Cc1cccc(c1)NC,0
2437,0.5288227494218929,0.0190850671639862,0.5782266431315041,0.3896710575872603,0.4990038092811717,NCCN,1
3188,0.0510183364241936,0.9281089168122668,0.8555895553936461,0.1297739474852383,0.7554163713473427,c1ccccc1[Bi](c1ccccc1)c1ccccc1,0
2658,0.5297166150466652,0.0201459502471133,0.7103878615003509,0.8442388334709496,0.7188356057164633,O=C1NCCN1,0
526,0.5327345836541459,0.0353616511974169,0.6603220506568478,0.6957012917586001,0.7143832997425799,CC(C)C#N,1
1517,0.5328159110574053,0.3278394141779784,0.8220439330751936,0.6957022992767358,0.9524458961433744,CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC,0
2664,0.3849859118524321,0.0878727698283049,0.907555382582456,0.8444042904016982,0.7845170183237753,O=C1OC(=O)c2ccc(Cl)c3c2c1ccc3Cl,0
1175,0.5295249860825924,0.034544301950079,0.7799626739490875,0.8442395084152745,0.7385510918461907,CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
1619,0.529691598400369,0.0256942692055299,0.7249206970623789,0.3896437277898507,0.7152034379247193,CN(CCCN)CCCN,1
2360,0.5607856123448887,0.05320598220883,0.8388784359607468,0.9946948765161616,0.7524630491397301,N#Cc1cc(ccc1/N=N/c1ccc(cc1)N(CCc1ccccc1)CCC#N)[N+]([O-])=O,0
2569,0.5286360691923204,0.0507685664301996,0.8102092561173379,0.8442423279363187,0.75719423222426,Nc1ccccc1C(O)=O,1
3164,0.0555259235979279,0.0557097071004497,0.8390687943663064,0.1295062815756456,0.7438190574686441,c1cc(ccc1-c1ccccc1)-c1ccccc1,0
1835,0.528635834724291,0.0497293668752843,0.7840535964297174,0.3895386624063136,0.7231588383561469,COc1ccc(N)cc1,1
1640,0.5296255537679109,0.0294233478207307,0.7530224875494517,0.8442386414692857,0.7381834437315051,CN1CCCC1=O,1
1033,0.3846207346403623,0.0518008569883726,0.8422306124455946,0.8444043808293482,0.7617771299785592,CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1
2130,0.5296602092468072,0.2078751636331587,0.8429425000439386,0.845193518971306,0.9558406537468556,Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC,0
786,0.5288067123551903,0.0403317844263891,0.8619494170631514,0.3896232168743778,0.9513256688096292,CC1(C)CC(N)CC(C)(C1)CN,0
2432,0.5288053783435558,0.0272186948727747,0.6439471700538358,0.3896431149924174,0.5120321964178712,NCCCCN,1
188,0.5297184935304635,0.0425656976556597,0.7508222412764075,0.8442391342390625,0.7394859771801308,CC(=C)C(=O)OCCN(C)C,1
1145,0.3842542709175855,0.0338294275192803,0.7384696628390608,0.8442393292154846,0.718870675450968,CCCCCCCCCCCC(=O)OCCC(C)C,1
514,0.3811140372451573,0.0451477150091872,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
158,0.0510323255393276,0.0512012358234246,0.7632499989519741,0.2437888535469141,0.7217796366011149,C=Cc1ccccc1,1
2049,0.385543473312095,0.2249792909195976,0.9264782782590026,0.8451392573478755,0.9569325796378692,Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(Br)c1,0
1632,0.5312081939576161,0.018726093615128,0.6797461866305621,0.6921678180301256,0.7142917987575843,CN(O)CCO,1
2370,0.5782726967993614,0.0412457984255507,0.8315304356468202,0.9946917223139649,0.7648608409986604,N#[N+]c1c([O-])[nH]c(=O)[nH]c1=O,0
1442,0.5311076013112332,0.020697439717519,0.6903736904571112,0.6920315251455115,0.7151786055267791,CCN(O)CC,0
2517,0.5288370511681686,0.2079036881144695,0.8393135162503932,0.8451421422680383,0.9556174478433356,Nc1cc(ccc1N)S(O)(=O)=O,0
223,0.5611339303626068,0.0874730115778624,0.8554334344182537,0.8447363897646158,0.7557820681025066,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1OC)C(C)=O)C(=O)Nc1ccccc1OC,0
3040,0.3842543113244612,0.0506109697394026,0.799089567606983,0.8442424425370543,0.7409308013048543,Oc1ccc(cc1)C(O)=O,1
2837,0.5302554330727518,0.0462079060990892,0.8177359608420413,0.8444079477172042,0.7439938996328624,OC(=O)c1cccc([n]1)C(O)=O,1
2211,0.2783069105653886,0.0915757127035757,0.7147274373120511,0.0183229971239305,0.7355141257349201,ClC(Cl)C(Cl)Cl,0
1166,0.3842575968015609,0.0524278718337995,0.8546988220182987,0.8442399629259416,0.950996343597804,CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,1
1932,0.5302537573128787,0.0488394046208087,0.8405867115733943,0.844321546923839,0.7699314869229701,Cc1[n]cc(CO)c(C=O)c1O,1
2581,0.3834917596916516,0.051937773295175,0.817735960842041,0.8444035540678347,0.7428688920684902,O=C(CC(=O)c1ccccc1)c1ccccc1,1
726,0.5348494498730143,0.2094363099557707,0.8776547549538832,0.8468058632402513,0.957700107159647,CC(O)CN(CC(C)O)c1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3cc(ccc3S(O)(=O)=O)S(O)(=O)=O)[n]c([n]2)N(CC(C)O)CC(C)O)S(O)(=O)=O)[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]1,0
1790,0.5378215368761587,0.0501203057197904,0.8356453976917053,0.9946942140214998,0.7663852401293916,COc1c(N)cccc1[N+]([O-])=O,0
940,0.5291366481782442,0.0509199515017901,0.8297677370264149,0.8442393768731968,0.7571108549808052,CCC(C)c1ccccc1OC(=O)NC,0
1856,0.5378292580600093,0.0521487055878368,0.84786625717625,0.994694803708028,0.7581433845166,COc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc(cc1)C(N)=O,0
1772,0.5301464394979258,0.002281261922028,0.5053886176234343,0.3922886765784983,0.4783365852993791,CON,1
2285,0.3817113015268338,0.0870413570083256,0.8260459868622821,0.3145626611625493,0.7569392981400211,Clc1ccccc1C1CO1,0
86,0.5297085302779401,0.023288652287042,0.7773832130211165,0.3149213891115792,0.7165146417871285,C1COCCN1CCOCCN1CCOCC1,0
1391,0.537817887387424,0.0558872454771398,0.874507939115639,0.9946947483564292,0.7761990119435385,CCCCc1oc2ccc(cc2c1C(=O)c1ccc(O)cc1)[N+]([O-])=O,0
421,0.5631402626362587,0.0538532917049246,0.8896848112920325,0.6919978514062949,0.951112140953638,CC(C)(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
914,0.3842539069842585,0.0349123217932442,0.7038691215554551,0.8442389704474085,0.7188210840709885,CCC(=O)OC=C,1
931,0.529022992123978,0.0288866963957698,0.7108120856272898,0.6919803036702549,0.7151910065612217,CCC(C)NCCO,0
2017,0.5286357421144947,0.0870430815240305,0.8025770095358827,0.3895382951000723,0.7510724973590714,Cc1cc(N)ccc1Cl,0
2564,0.5286365157089872,0.2079056950751964,0.8781904308612057,0.8451423047554936,0.9556506227402896,Nc1cccc2cccc(c21)S(O)(=O)=O,0
2171,0.5378158697475683,0.0519324383584948,0.8284886942854307,0.9946941635211496,0.7661056714446693,Cc1cccc(c1C)[N+]([O-])=O,0
2412,0.5286472354503062,0.0126590985333785,0.6189721174939861,0.8442428222442286,0.7170600778181059,NC(O)=O,1
275,0.5607913249084207,0.2247747299915661,0.8701114294272211,0.9948544283200518,0.7673461161208781,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(CC=C)CCC#N,0
573,0.3832931703785864,0.0338458992717689,0.714727437312051,0.8442387848139654,0.7180361961384486,CC(C)CCC(C)=O,1
2153,0.5378165971663202,0.2085022639551729,0.8502430714959175,0.9946945238482134,0.9556181663001628,Cc1ccc(cc1[N+]([O-])=O)S(C)(=O)=O,0
1092,0.3842346079741858,0.0317468518974535,0.703869121555455,0.8442422537120562,0.7179529750228986,CCCCCCCC(O)=O,1
416,0.5607787477394801,0.0536202036777206,0.8793733355602945,0.9946946354159584,0.9511123322204348,CC(C)(C)c1cc(cc(/N=N/c2ccccc2[N+]([O-])=O)c1O)C(C)(C)C,0
1804,0.5607815412178305,0.2078877856919301,0.8863225517899035,0.8451958300872027,0.9569515951253706,COc1cc(OC)c(Cl)cc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(ccc2OC)S(=O)(=O)N(CC)CC)c1O,0
2196,0.2768496627193095,0.0884461591857322,0.5782266431315041,0.1183491037854141,0.5224259779455859,Cl/C=C/Cl,0
2814,0.9942772073542598,0.0558981077656148,0.9022281116547792,0.9946920202587116,0.7789590905805412,OC(=O)c1c[n](C2CC2)c2cc(c(F)cc2c1=O)N1CCNCC1,0
3109,0.5607785671021746,0.0870354503680642,0.8640958301239879,0.99469455820067,0.7715625006165949,[O-][N+](=O)c1cc(Cl)ccc1/N=N/c1c(O)ccc2ccccc21,0
1887,0.5286343282823389,0.2019256367978696,0.744734593288453,0.8442422326457928,0.7377441974983757,CSCCC(N)C(O)=O,1
2046,0.5607784608603978,0.0575181256472259,0.8640958301239886,0.9946945609088848,0.7715625006165951,Cc1cc(c(cc1)/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
889,0.529527600983092,0.0900401132471814,0.871955733777014,0.8442389404939237,0.7627168864445817,CC1COc2ccccc2N1C(=O)C(Cl)Cl,0
19,0.0944544399301396,0.2251943268138729,0.799089567606983,0.1135641299149467,0.7306881852934718,Brc1cc(Br)cc(Br)c1,0
1609,0.5299162908745685,0.0526481841418904,0.8260377968665721,0.1236657986314562,0.7402034125582571,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,0
974,0.035307792437534,0.035424656585668,0.7632499989519741,0.0895384458454532,0.7160908689159464,CCC1CCCCC1,0
2786,0.3845798794255515,0.0326315901036439,0.714727437312051,0.8444079604911909,0.7183261967644445,OC(=O)CCCCCCCCC(O)=O,1
1805,0.5290356781266672,0.0870481850998645,0.8670619887036611,0.8442395361560027,0.7610796467806558,COc1cc(OC)c(cc1Cl)NC(=O)c1cc2ccccc2cc1O,0
1490,0.3851558786718279,0.0195169473143926,0.7147274373120511,0.8442393708669618,0.7188314309644309,CCOC(=O)OCC,1
1560,0.5378158665353951,0.0506977849444402,0.8177359608420413,0.9946941628064864,0.7574434716837215,CCc1ccccc1[N+]([O-])=O,0
1196,0.0355176510597481,0.0356352098123116,0.7098947060689292,0.089832124730096,0.524233539746719,CCCCCCCCCCCCCCCCCCCCCCCCCC,1
25,0.0932908663842944,0.224770220952189,0.7508222412764073,0.1280503421312877,0.7209092310151618,Brc1ccccc1,0
1867,0.3842626096335682,0.0506305485722762,0.8177359608420413,0.8442423547387037,0.7574434716837215,COc1ccccc1C(O)=O,1
1484,0.3845968903098411,0.031084369333264,0.7305997819431902,0.8444055619863362,0.7189788551169266,CCOC(=O)CCCCC(O)=O,1
1900,0.5303112311385214,0.0386977570313409,0.7632499989519741,0.8442391711555195,0.949512035148836,C[N+](C)(C)CCOC(=O)C=C,1
1506,0.3842839082449361,0.026057037575074,0.7396650219051231,0.8442392497210858,0.7194332077864299,CCOCC(C)OC(C)=O,1
145,0.5286330611726586,0.0348624952304851,0.6603220506568479,0.3894782818790152,0.5153817675326973,C=COCCCN,1
3174,0.5302578383834815,0.0581250648412772,0.8482220965046994,0.1701338793523588,0.7737913721016401,c1cccc2[nH]c3ccccc3c21,0
363,0.5290337903877833,0.0394640647776485,0.8207391812257195,0.844239002977605,0.9510853937448808,CC(C)(C)CC(C)(C)NC(=O)C=C,0
2869,0.3813029195856918,0.0606569318630725,0.9116554835664228,0.6921214336920405,0.9540305548508672,OC1(c2ccccc2-c2ccccc12)c1ccc(cc1)-c1ccc(cc1)C1(O)c2ccccc2-c2ccccc12,0
1245,0.5329507588165341,0.0343919105448612,0.7535376841987025,0.6958812061277785,0.7161081876365678,CCCCCCCCCCCCN(CCC#N)CCC#N,0
101,0.3811138796779465,0.0870617419185567,0.6603220506568478,0.6919802219415977,0.7179396955436553,C=C(Cl)CO,1
1319,0.0502040500318023,0.050370218832928,0.7710649049401018,0.1280838242127712,0.7217569905250507,CCCCCCc1ccccc1,1
2036,0.5631401012415345,0.0870367062029603,0.8799197191378141,0.6919977642865653,0.9507439722856296,Cc1cc(c(O)c(c1)-[n]1[n]c2cc(Cl)ccc2[n]1)C(C)(C)C,0
371,0.3973009569816099,0.0390443113484647,0.7946786885713522,0.8444039536123442,0.9498397278754372,CC(C)(C)CC(C)CC(=O)OOC(=O)CC(C)CC(C)(C)C,0
404,0.5292390438160912,0.0558691932646693,0.8813394311503391,0.8447489709972147,0.9518970663740656,CC(C)(C)c1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,0
1626,0.5607804587509126,0.087774161365965,0.8481798181911523,0.9946945770163852,0.7641787466443606,CN(CCO)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
2865,0.3811165803726899,0.0523440528445003,0.824527572575494,0.6919664310503088,0.7484491499253629,OC(c1ccccc1)c1ccccc1,1
165,0.3811168606363182,0.0481603156261837,0.8411789897309394,0.6919664881724399,0.9520817299520662,CC(/C=C/C1CC=C(C)C1(C)C)C(C)O,1
1782,0.5334435082258215,0.3292172423696836,0.8214771865493173,0.3897301762422155,0.9524433258099316,COP(=S)(OC)SCc1[n]c(N)[n]c(N)[n]1,0
2234,0.276768972517615,0.087233939202554,0.5782266431315041,0.0316724397889239,0.4990038092811717,ClCCCl,0
1727,0.5378273691505164,0.0521415410602069,0.8462717231946757,0.994694488923723,0.761938629790603,COC(=O)c1ccc(cc1[N+]([O-])=O)C#N,0
675,0.3811189752423227,0.0404677154733789,0.7632499989519741,0.6919598830964803,0.949512005828032,CC(CCCC(C)(C)O)C=C,1
2284,0.276728205969631,0.0874895834767709,0.8446057653909772,0.1265757136369143,0.763713628701642,Clc1ccccc1-c1ccccc1Cl,0
1426,0.5327463542642303,0.0320569407922708,0.7297649316130724,0.6957015548041124,0.7160791188962808,CCN(CCC#N)CC,0
1654,0.5305987166957795,0.204790715196719,0.5782266431315041,0.2498951613314471,0.525611943953845,CN=C=S,0
340,0.5607808228738578,0.0347148275219168,0.827095877444562,0.5423402392295052,0.9513984574072296,CC(C)(/N=N/C(C)(C)C(N)=N)C(N)=N,0
2045,0.5607784608603978,0.0575181256472259,0.8640958301239886,0.9946945609088848,0.7715625006165951,Cc1cc(c(cc1)/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
161,0.3832784272546594,0.0077897747916939,0.3573637186560255,0.8446518214791261,0.2860096122320329,C=O,1
3016,0.529035034073182,0.0870328455952924,0.8622276244057245,0.8442393722361141,0.7605411820034138,Oc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1,0
13,0.0930391938038426,0.2249306114684799,0.6939587569480274,0.0403517231715024,0.5196594845492032,BrCCCCCCCCCCBr,0
494,0.5329453000205575,0.0535006599789282,0.8668738730989153,0.6958845094751666,0.9521103088209538,CC(C)(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,0
495,0.3820628235084382,0.0534955412021814,0.8669998520550143,0.6921407585534076,0.9521106812745642,CC(C)(c1ccc(cc1)OCCO)c1ccc(cc1)OCCO,0
730,0.5290223685121007,0.0267822380515197,0.7147274373120508,0.6921253330900186,0.7146595857441143,CC(O)CNCC(C)O,1
898,0.5290346318850241,0.2017096856412724,0.826598037186054,0.8442390664695769,0.7651575306389314,CC1OCCSC=1C(=O)Nc1ccccc1,1
1792,0.3820378843633611,0.09012167360115,0.8715855462676202,0.3153447892908982,0.7823147997693451,COc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl,0
2124,0.0517745903361037,0.0519459574190288,0.8452323389421585,0.2437832345406234,0.7403501748444874,Cc1ccc(cc1)C1CCC(CC1)C1CCC(CCC=C)CC1,0
2584,0.3833133469686576,0.0867898901612201,0.6903736904571112,0.8442386486132143,0.7179516124111249,O=C(Cl)CCCCl,1
1453,0.529021918242413,0.0249813618730415,0.6439471700538358,0.1646564555746715,0.5120321964178712,CCNCCC,1
1509,0.3842827965422675,0.0231388112769273,0.7009941500159825,0.8442392165655384,0.7179525296618866,CCOCCOC(C)=O,1
797,0.529528533698568,0.0900383016547187,0.8546329287229539,0.8442389871064209,0.950922491375262,CC1(C)OC(CN1C(=O)C(Cl)Cl)c1ccco1,0
75,0.5290217714751546,0.0277483855267302,0.6464770402217779,0.1646346926972763,0.5204902199462285,C1CCCN1,1
1404,0.3817284825594589,0.0260563863263715,0.6968077282377033,0.6919662381918514,0.7142930366188567,CCCOCC(C)O,1
321,0.3842544630912861,0.0501664113518335,0.7742122448034584,0.8442392795577016,0.721852271409886,CC(=O)OCc1ccccc1,1
110,0.3846159981214487,0.0393263363871456,0.7266424576854772,0.8444036851308254,0.7192633816220312,C=CC(=O)OCCCCCCOC(=O)C=C,1
1599,0.5680724131084931,0.2049516276745874,0.9192335843283372,0.844571457886323,0.7731654560227684,CN(C)CC[n]1[n][n][n]c1SCC1CSC2C(NC(=O)Cc3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O,0
1330,0.5300689769242664,0.0885051503238237,0.8210317153143039,0.8442391199810584,0.7511536918215809,CCCCN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
205,0.276522050525624,0.086396467960415,0.6603220506568478,0.2422929733881499,0.7179396955436564,CC(=C)CCl,1
2478,0.5291030319458292,0.5964004555623355,0.8862856547268866,0.8444066100020924,0.7848244460706867,Nc1c(I)c(c(I)c(C(=O)NCC(O)CO)c1I)C(O)=O,0
481,0.3842757790774231,0.0870168549417529,0.8273465398128492,0.8442424028105229,0.9509251262579064,CC(C)(Oc1ccc(Cl)cc1)C(O)=O,0
1452,0.5290226978601571,0.0506503944379428,0.8091975607553819,0.6921423218236219,0.7403640564426436,CCNCC(O)c1cc(O)ccc1,1
368,0.3811209715867685,0.0513835879806257,0.8498528784689453,0.6919975490403315,0.9518474217585824,CC(C)(C)CC(C)(C)c1ccc(O)cc1,0
2941,0.3845693962854102,0.3229001425082392,0.8555895553936461,0.8441559711915203,0.955679080477814,OP(O)(=O)C(Sc1ccc(Cl)cc1)P(O)(O)=O,0
2032,0.5315341555703053,0.3278397561889146,0.8434097356644964,0.3156054520763777,0.9524504863424704,Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC,0
349,0.3833132693449008,0.0866315927892363,0.7773832130211163,0.8442386401920392,0.9506939744230104,CC(C)(C)C(=O)Cl,1
3073,0.3811208069936,0.0870218170397547,0.7838869961866185,0.6919972086553098,0.7506133532833198,Oc1ccccc1Cl,0
45,0.5304977117842382,0.0507859349463547,0.8298585876941512,0.8444063495010901,0.7483741578504962,C/C(/CC(=O)OC)=N/C(c1ccc(O)cc1)C(O)=O,1
829,0.5295160605193336,0.0450253555026465,0.9327528504145862,0.8442391452063533,0.9527411229583032,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(C2=O)N1CCCC1,1
1089,0.3847309770195282,0.034533218488384,0.8357678063701552,0.8444043416466458,0.7507288244247293,CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC,1
1498,0.384352406240132,0.2253843662137614,0.8879124376209948,0.8444045429582416,0.7745504290524445,CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)=C1C=C(Br)C(=O)C(Br)=C1,0
99,0.2767948464041696,0.0882546924840769,0.7147274373120511,0.2428285770496299,0.7390772886426104,C=C(Cl)C(=C)Cl,0
1410,0.530251717613798,0.0870538795883295,0.8398570724951939,0.2440246680751983,0.7520655915570873,CCCc1cc(ccc1Cl)-c1cc[n]cc1,0
1988,0.3811205243304312,0.0517249442762264,0.8025770095358823,0.6919972543230358,0.7510724973590708,Cc1cc(C)c(O)cc1,1
2467,0.5307129647859177,0.2049095654570521,0.851701008806061,0.3895420927300481,0.7547706495754585,Nc1[n]c(c[s]1)-c1cc2ccccc2cc1,0
2820,0.3845798114181034,0.0514826955656789,0.8177359608420413,0.8444079253125638,0.743993899632863,OC(=O)c1cc(ccc1)C(O)=O,1
1201,0.0365528458601196,0.0366738309712906,0.7114910961367612,0.0898420896342145,0.5257832586602776,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1000,0.3833134543859593,0.0866199060371832,0.7600258115027629,0.8442387328285719,0.7381186464980565,CCCCC(CC)C(=O)Cl,1
2456,0.5291818743711905,0.3217804609571831,0.799089567606983,0.8439873924512984,0.9520010897392542,NP(N)(=O)Oc1ccccc1,1
988,0.3811160516915293,0.029837528041255,0.6797461866305622,0.6919661302475578,0.7142917987575843,CCCC(C)O,1
203,0.04326772189126,0.0434109323587345,0.7679607448629481,0.2422936741958334,0.9495159233835334,CC(=C)CC(C)(C)C,0
1729,0.537817384070121,0.0517941943195041,0.8529623788112429,0.9946946309774028,0.7621101617249219,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OC,0
98,0.3845788138242518,0.0427021972477084,0.7564972372582823,0.8444077120940319,0.7396309459490482,C=C(CC(O)=O)C(O)=O,1
666,0.3819080680612456,0.0508847806591024,0.8168534562193425,0.3148232848931408,0.7397412448941242,CC(CC)c1ccc(cc1)OCC1CO1,0
1248,0.3811141399024431,0.0328096984129971,0.6968077282377033,0.6919804734576535,0.520150369398375,CCCCCCCCCCCCO,1
2114,0.5378161377177655,0.0509369869266724,0.8229284651304064,0.994694218398826,0.7574790025568355,Cc1ccc(c(O)c1)[N+]([O-])=O,0
2301,0.9961886039980472,0.0355369734981915,0.8869464704881518,0.9964371076574364,0.9814540113737426,FC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,0
2241,0.2769766909512059,0.0886009337668979,0.8086157884409674,0.117751198116208,0.7510889154474752,ClCc1cc(Cl)c(Cl)cc1,0
2554,0.5378211913911302,0.0870288456323253,0.8192404277822304,0.9946941746062924,0.7516018825217341,Nc1ccc(cc1Cl)[N+]([O-])=O,0
3,0.0991243120075278,0.2278154026657528,0.6189721174939861,0.0,0.7133708240361367,BrC(Br)Br,0
790,0.5309891704485623,0.0403035625591483,0.8958660598499066,0.8444059031873514,0.9548458721448092,CC1(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C(C)(C)N1OCCCCCCCC,0
442,0.0508393096468791,0.0510075810737616,0.817735960842041,0.1280886629563492,0.9507064721114517,CC(C)(C)c1ccccc1,0
857,0.545637105264233,0.2079068280293519,0.8749981296776075,0.8451981862316147,0.9556490929100988,CC1CC(=O)N(N=1)c1cc(Cl)c(cc1Cl)S(O)(=O)=O,0
1909,0.5316925387114169,0.0210961880415794,0.799089567606983,0.9946732680817124,0.9497386105545298,C[N+]1([O-])CCOCC1,0
2160,0.5296975088393596,0.051905278060279,0.8307164908329265,0.8442390914100872,0.7634936064676028,Cc1cccc(C)c1NC(=O)CN1CCNCC1,0
486,0.3820648114254039,0.2253846298210424,0.8874365501103827,0.692141004792991,0.9521150359045932,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,0
685,0.3842760284731477,0.0352112842194572,0.8090074830168521,0.8442424831202291,0.9511411026923168,CC(CO)(CO)C(O)=O,1
1999,0.3811227958726748,0.2019020269280667,0.8392006799112327,0.6919981957639996,0.7637703497956831,Cc1cc(CSCCCCCCCCCCCC)cc(CSCCCCCCCCCCCC)c1O,1
1197,0.035865924006641,0.035984635496843,0.7105376744515728,0.0898354032238707,0.5247569041991912,CCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
2893,0.3817802531806333,0.0257983718322273,0.6949742674640271,0.6919801972032145,0.7165094488188296,OCC1CO1,1
2480,0.5293164348117965,0.5964011556941049,0.888426827555288,0.8444050088530823,0.7848595994126193,Nc1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
954,0.5305240472716233,0.0358251885292845,0.8306863945890524,0.8445705863859709,0.9502000340312328,CCC(COC(=O)CCN1CCN(CC1)CC)(COC(=O)CCN1CCN(CC1)CC)COC(=O)CCN1CCN(CC1)CC,0
1677,0.5460741651609733,0.0034422703724647,0.5053886176234343,0.3899653389592433,0.4783365852993791,CNN,0
2598,0.3843116984625951,0.0371137602082739,0.8423748008059051,0.8442393101850851,0.7411225183971618,O=C(OCC1CC2OC2CC1)C1CC2OC2CC1,0
1928,0.5318524635282977,0.0870130478629974,0.8742939019379565,0.8444058355033772,0.9507745937077297,Cc1[nH]c(=O)[n](c(=O)c1Cl)C(C)(C)C,0
383,0.5302858434182567,0.2058884749541677,0.8181189747530967,0.2424406507729749,0.9495136446694902,CC(C)(C)NSc1[n]c2ccccc2[s]1,0
12,0.0930345459706643,0.2249293283287293,0.6716240987153574,0.0383360639065058,0.5163127876366326,BrCCCCCCBr,0
1730,0.5378172793497504,0.0517917687384593,0.8513633034895491,0.9946946493975144,0.7621023753787668,COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O,0
2744,0.5304549927892941,0.0607737201029373,0.9074742776077596,0.8444052840370089,0.7799767930218999,O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O,0
2539,0.5302772578524517,0.2059785555354037,0.910561940914227,0.8444039279400328,0.7787971327207406,Nc1ccc(Sc2[n]c3ccccc3[s]2)c2c1C(=O)c1ccccc1C2=O,0
2455,0.5460260512450685,0.0884137758457416,0.8315304356468202,0.3899645190122069,0.7638636242941406,NNc1c(Cl)cc(Cl)cc1Cl,0
1353,0.5292239381280957,0.0382613931922567,0.8237376475388084,0.8444045530153566,0.721656149025172,CCCCOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OCCCC)CC1,0
1144,0.384364358487224,0.0340486852497682,0.8175638218117196,0.8442399148953057,0.7500472418390403,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
534,0.3832930716038585,0.0340024176789877,0.7147274373120511,0.8442387098957742,0.7373682436332522,CC(C)C(C)=O,1
3020,0.3842545704292286,0.051573353829068,0.79086554738425,0.8442425529010218,0.7233616214156144,Oc1ccc(/C=C/C(O)=O)cc1,1
2975,0.5328151232515572,0.0230247798707594,0.799089567606983,0.692319538698279,0.7306881852934718,Oc1[n]c(O)[n]c(O)[n]1,1
2963,0.531580265662646,0.2079059030855429,0.8588842636578823,0.8451425625302516,0.9556199448384184,OS(=O)(=O)c1cc2[nH]c([n]c2cc1)-c1ccccc1,0
282,0.5607853501149136,0.5960529971027537,0.8577184816201677,0.9946948696573932,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(I)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
2198,0.2768496627193095,0.0884461591857322,0.5782266431315041,0.1183491037854141,0.5224259779455859,Cl/C=C\Cl,0
581,0.3842361916511736,0.0349278952365754,0.7147274373120511,0.8442425685085095,0.7179921453600898,CC(C)CCCCCCCCCCCCCCC(O)=O,1
28,0.5286472166062954,0.0536921633178971,0.8342349459491164,0.8442398975193488,0.9502142548936282,C#CC1(CCCCC1)OC(N)=O,1
2933,0.3855343120560706,0.2078654616494678,0.7412843120626684,0.8451418978903829,0.9544621268463732,OCS(O)(=O)=O,1
1783,0.5327357376636779,0.3278396432861888,0.8245275725754939,0.6957020886675436,0.9524474371913282,COP(=S)(Oc1ccc(cc1)C#N)OC,0
126,0.5286327515140683,0.03796327718578,0.5782266431315041,0.3894783234445516,0.502586144955092,C=CCN,0
2932,0.384810674896908,0.2069737446007876,0.6603220506568478,0.8451636348313731,0.7215471670132562,OCS(=O)=O,1
586,0.3842749550850795,0.0507062480992521,0.8183289224312912,0.8442393930861578,0.7573247814187591,CC(C)CCOC(=O)c1ccccc1O,1
6,0.0948244866512817,0.2258150977133756,0.8029889869287168,0.0344756443072187,0.7377526205257338,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,0
713,0.5297279026462562,0.0280042309280324,0.7632499989519741,0.8442388230217961,0.7465112272627856,CC(O)C(=O)N(C)C,1
1631,0.5296169844731882,0.0517234632524613,0.8178289613452608,0.8442391564193048,0.7420022238573641,CN(Cc1ccccc1)CC(=O)c1cc(O)ccc1,0
1151,0.0329978763901743,0.0331070950200652,0.6968077282377033,0.0898118050951946,0.520150369398375,CCCCCCCCCCCCC,1
171,0.3842918173590859,0.0425445108545002,0.7336251309521541,0.8442390052920108,0.7394701003031465,CC(=C)C(=O)OC,1
521,0.3832932681638898,0.0438860187343472,0.7147274373120508,0.8442388223773964,0.7210691723560652,CC(C)=CCCC(C)=O,1
2914,0.5295141389743625,0.0219607613134729,0.7679607448629481,0.6919803586426264,0.716102416309551,OCCN1CCOCC1,1
291,0.3842562047915643,0.0392830369524802,0.7147274373120511,0.8442391515629306,0.7204456821891979,CC(=O)OC(C)=C,1
3029,0.3811203625826902,0.5960519735559395,0.7755101766658687,0.6919972647178462,0.7226892769871818,Oc1ccc(I)cc1,0
2054,0.5381000688238724,0.0513081864439657,0.8506694597302108,0.9948529289333056,0.7667193049410913,Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
1036,0.5320473119193063,0.0552249748290833,0.881145067237165,0.8442400736883846,0.7668542014531912,CCCCC(COCC(O)COC1=CC(=O)C(C=C1)=C1N=C(NC(=N1)c1ccc(C)cc1C)c1ccc(C)cc1C)CC,0
2490,0.5537008405668069,0.0591198750552434,0.909855709459188,0.8447363734202116,0.7806163106003136,Nc1c2c(ccc1-c1[n][n]c(o1)-c1ccc(cc1)-c1[n][n]c(o1)-c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
393,0.3974471282232552,0.035700134130627,0.8211406147716326,0.3291858558563639,0.9506902210548712,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,0
1447,0.5296873484165832,0.2047426163443237,0.7147274373120511,0.1669737735202338,0.7188314309644309,CCNC(=S)NCC,0
630,0.995232310677963,0.2017119842749808,0.8209429229113868,0.9955189204653792,0.9495135784088578,CC(C)Sc1[n]cccc1OCC(F)(F)F,0
2142,0.5301416082949841,0.0870479840005815,0.8191094169794633,0.8442390318515665,0.7511480280301406,Cc1ccc(cc1Cl)NC(=O)N(C)C,0
1142,0.3842553913277768,0.0352813223546239,0.7274668836213795,0.8442392484541557,0.7188363924310299,CCCCCCCCCCCC(=O)OC=C,1
2985,0.3815495997282205,0.0499710903682477,0.8090074830168518,0.6923362916255608,0.7630870132144979,Oc1c(O)cccc1O,1
2347,0.5327348085014858,0.0504238199327142,0.7679607448629481,0.6957015778054305,0.7217566917894607,N#CCc1ccccc1,1
3068,0.3842754370727239,0.0515834654174064,0.8214251368934691,0.8442394724523081,0.7573339376909283,Oc1ccccc1C(=O)OCc1ccccc1,1
2466,0.5607816407568378,0.2085763333563902,0.9088030168762812,0.8457983087360328,0.9564675917827846,Nc1[n]c(c(/N=N/c2cc(c3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[s]1)-c1cc2ccccc2cc1,0
896,0.3845433331706043,0.0529766344319402,0.8878633296518311,0.8442409943512095,0.7689465236994014,CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(Oc4c3)c3cc(O)c(cc3)OC)C(O)C(O)C2O)C(O)C(O)C1O,1
2088,0.5304552519571057,0.0610860430210351,0.9097512349754344,0.8444054127311902,0.7801426214075544,Cc1cc2c(cc1)[nH]c1cc3c(cc1c2=O)[nH]c1ccc(C)cc1c3=O,0
772,0.5290258409110451,0.0369933353688433,0.8555895553936463,0.8442387058786782,0.9512055734625896,CC1(C)CC(=O)CC(C)(C)N1,0
2448,0.5288058904401218,0.0511688217618453,0.7939132672310636,0.3896442318437979,0.7268044014464509,NCc1cc(CN)ccc1,0
490,0.5295160042697402,0.057995291010726,0.89207570222088,0.8442432812962579,0.9535809219220804,CC(C)(c1ccc(cc1)C#CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
2765,0.9952315236097916,0.0232712229231538,0.7773832130211163,0.9955188245694956,0.9506939744230114,OC(=O)C(F)(F)F,0
2623,0.3834876095000883,0.0908848211268927,0.893481285349934,0.844402941261424,0.7732976977155006,O=C1CCC(=O)C2C3CCC(C12)C3=C(Cl)Cl,0
602,0.3816594664250847,0.0570156490896781,0.8391259467443275,0.3146340748879176,0.7542979898593007,CC(C)COc1cc2ccccc2cc1,0
610,0.5358983430605844,0.0264952669168231,0.6603220506568478,0.8446529390833861,0.714319065306224,CC(C)N=O,0
2362,0.5329276756685668,0.0521460706445465,0.7913175377868524,0.6958805662441535,0.7236341483198574,N#Cc1ccc(cc1)C#N,0
2901,0.3812906864260101,0.0269674083792056,0.6439471700538358,0.6921392303601722,0.5120321964178712,OCCCCO,1
2276,0.2768260181624589,0.0885168058317146,0.8345773921171789,0.1283045511208537,0.7517275571563328,Clc1ccc(cc1Cl)-c1ccccc1,0
846,0.5607820550971652,0.0870399149561561,0.8454632432585912,0.8442391779278045,0.7565658490198451,CC1=NN(C(=O)C1/N=N/c1ccccc1Cl)c1ccccc1,0
783,0.53072201943854,0.040489455227851,0.8679490274917903,0.8446388015536817,0.9513282115430916,CC1(C)CC(CC(C)(C1)CN=C=O)N=C=O,0
3136,0.5378171240864771,0.0884379718896004,0.8461984200112213,0.9946943831235806,0.7639805256571103,[O-][N+](=O)c1ccc(cc1)Oc1c(Cl)cc(Cl)cc1Cl,0
136,0.3848491438794736,0.3213892572975151,0.8042219816781268,0.8439870047056088,0.952444003843009,C=CCOP(=O)(OCC=C)OCC=C,0
1624,0.996694539739448,0.2078616215607323,0.9469203473260752,0.9969054630113612,0.9923983752455996,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
123,0.3842370006458968,0.0393640698124925,0.7131971510052896,0.8442427366932026,0.7179598346621212,C=CCCCCCCCCCCCCCCCCCCCCC(O)=O,1
2885,0.3843731269210275,0.0321693853371135,0.8130825474301537,0.8442430498606834,0.752602064424841,OCC(O)C(O)C(O)C(O)C(O)=O,1
808,0.384983524588077,0.0464928583114546,0.8956784204689776,0.8444039450966476,0.9534512892624906,CC12C3CC(C=C3)C1C(=O)OC2=O,0
1074,0.3842738711965454,0.035033527651383,0.7841353451064668,0.844239343913366,0.9497390289131984,CCCCCCC(=O)OCC(C)(C)CO,1
1546,0.0512543132373,0.0514239582714731,0.7939132672310636,0.1232528769235525,0.7268044014464509,CCc1cc(CC)ccc1,0
2433,0.5288057823205312,0.0244334243699472,0.6189721174939864,0.3896440457995002,0.5076207192431794,NCCCN,1
2862,0.5318439211887789,0.0877533013484472,0.8338748923404714,0.6919664867775013,0.7571286339013031,OC(C[n]1c[n]cc1)c1ccc(Cl)cc1Cl,1
2385,0.5292120853545792,0.0312835508407199,0.7847696609450898,0.8445697677318136,0.7383142551661039,NC(=O)CCC(NC(=O)CN)C(O)=O,1
3153,0.5315238788965004,0.0377312617785436,0.7147274373120511,0.2472788795679439,0.5443637495622906,c1[n]ccc[n]1,0
1784,0.382920730547577,0.327839144461154,0.8584662724325104,0.3157674579057012,0.9524486919013426,COP1(=S)OCc2ccccc2O1,0
921,0.0508546515078767,0.0510229737142994,0.8274701742865704,0.1280844483800925,0.9509302446337518,CCC(C)(C)c1ccccc1,0
855,0.3832921992812439,0.0394066886394655,0.8315304356468202,0.8442386650333005,0.949748181940994,CC1CC(=O)CC(C)(C)C1,0
816,0.3833494382637905,0.0482354028684293,0.9359642507630602,0.8442394684396555,0.9527565652392272,CC12CCC3C(C1C(O)CC2=O)C(O)C=C1CC(O)CCC13C,1
2119,0.0518022381433334,0.0519736967368621,0.826037796866572,0.1219443921293182,0.9507069180681076,Cc1ccc(cc1)C(C)(C)C,0
255,0.3833092729403828,0.0344641221877548,0.7679607448629481,0.8442389235219663,0.9495159233835334,CC(=O)CC(C)(C)O,1
2399,0.5286347101595403,0.0310373533007576,0.7528664876490262,0.8444077562739147,0.7377612306334926,NC(CCC(O)=O)C(O)=O,1
396,0.3970921439806791,0.0507314691084474,0.8369699760155621,0.3288489178629079,0.951033353845353,CC(C)(C)OOC(C)(C)c1ccccc1,0
2774,0.384587108497822,0.0919512140851835,0.9407878246193216,0.8444082528556549,0.983009142847278,OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0
2259,0.2772081062239393,0.0896162640608387,0.8229284651304061,0.1082310123759646,0.7554516831095168,Clc1cc(Cl)c(Cl)cc1Cl,0
1070,0.3832853753276128,0.0304671975964804,0.6603220506568479,0.8443210532299872,0.515381767532698,CCCCCC=O,0
2104,0.5290351148991657,0.0870384806010371,0.8640150445599403,0.8442394043947068,0.7607353280922379,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,0
2403,0.5286340940076149,0.0253532178403351,0.6903736904571114,0.6921395012600632,0.7151786055267784,NC(CO)CO,1
784,0.5300881653004632,0.0405660791996299,0.8708892986794072,0.8444049830429123,0.951336011856655,CC1(C)CC(CC(C)(C1)CNC(=O)OCCOCCN(C)C)NC(=O)OCCOCCN(C)C,0
3084,0.5315835856932276,0.2048091427239444,0.8142774841480539,0.1743631628505537,0.755142202292538,S=c1[nH]c2ccccc2[nH]1,0
702,0.5286443621712191,0.0234175665975565,0.6189721174939861,0.8442394106668243,0.7170600778181059,CC(N)=O,1
1794,0.5320802560593241,0.2078754183763359,0.8492425952197956,0.8451378707917516,0.9558414670310126,COc1c[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c1,0
1173,0.0340594042218909,0.0341721363692567,0.7049794866448021,0.0898194233664876,0.5219844227301134,CCCCCCCCCCCCCCCCCC,1
544,0.3832859235858525,0.044853335962526,0.8068721026781241,0.8443212475363588,0.7364013627592693,CC(C)C1CC=C(CC1)CCC=O,1
2864,0.3811168870587309,0.0870247629528994,0.8299067661050433,0.69196646371989,0.7484997459648963,OC(c1ccccc1)c1ccc(Cl)cc1,0
1385,0.9941533713134488,0.9995185868584524,0.8042219816781268,0.9946384122769134,0.9499663064019732,CCCC[Sn](F)(CCCC)CCCC,0
671,0.38457872310831,0.0334086518323613,0.7528664876490262,0.8444077071980938,0.7377612306334926,CC(CCC(O)=O)C(O)=O,1
4,0.0976249298794968,0.2268674520843591,0.7147274373120511,0.0089209053573142,0.7355141257349201,BrC(Br)C(Br)Br,0
2811,0.38423592001921,0.087772548482517,0.8315304356468205,0.8442423287320777,0.7678810565641385,OC(=O)c1c(Cl)cccc1Cl,0
1050,0.0387605741242382,0.0388888665255318,0.6439471700538358,0.2437798472538088,0.5131972991229187,CCCCC=C,1
1503,0.3816577116612154,0.2063432140600308,0.6797461866305622,0.3146306653613757,0.7179508187642851,CCOC(S)=S,1
2422,0.5297860726711563,0.049962804862823,0.8546677497483297,0.8444037823848938,0.7495875263347828,NCC1CN(c2ccc(cc2)N2CCOCC2=O)C(=O)O1,0
2845,0.5290352833622718,0.0519070010255617,0.8279316024975567,0.844406330462546,0.7575427364279843,OC(=O)c1ccccc1NC(=O)CCc1ccc(O)cc1,1
1237,0.5303112935576486,0.0334209393396863,0.7580800336235671,0.0933561802860959,0.9495130709776348,CCCCCCCCCCCCCC[N+](C)(C)C,1
1392,0.5297177921233871,0.0249584440130479,0.6797461866305622,0.1107962738329977,0.7142917987575843,CCCN(C)C,1
1417,0.5533129812723305,0.2016977454576075,0.7990895676069834,0.8442389545799893,0.7385788454671217,CCN(CC)C(=O)CSc1ccc(Cl)[n][n]1,0
2366,0.5329278659648047,0.0524112757984458,0.8029889869287165,0.6958806518723296,0.7514072641812309,N#Cc1ccccc1C#N,0
301,0.5318514270638,0.0433806711720707,0.8589079004048915,0.8447346221697503,0.7608502698093055,CC(=O)OC1CC(OC1COC(C)=O)[n]1cc(C)c(=O)[nH]c1=O,0
1457,0.5334233803529878,0.0865455399837131,0.8160359429438313,0.2475788068823147,0.7312489189023936,CCNc1[n]c(Cl)[n]c(NCC)[n]1,0
1308,0.3842530907837092,0.0387378356794747,0.7185713502454882,0.8442391661539701,0.7188596158795403,CCCCCCOC(=O)C=C,1
1669,0.5291254994978538,0.050680603761294,0.8067645011082479,0.6919973986536881,0.7403574698950757,CNC(C)c1cccc(O)c1,0
2331,0.5333226543303149,0.0359768411289073,0.8350776455071538,0.8447362947649746,0.9501968079310176,N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N,1
2470,0.5538272763069667,0.0414056586559844,0.8233055876551113,0.8442402370209199,0.7827892885527342,Nc1c(=O)[n]2CCC[n]2c1N,0
1227,0.3811145536164599,0.0339521107005175,0.7049794866448021,0.6919806592484296,0.5219844227301134,CCCCCCCCCCCCCCCCCO,1
1525,0.528633717012887,0.6260922652994871,0.8190896518324727,0.3894792670119851,0.9501926046238216,CCO[Si](CCCN)(OCC)OCC,0
1068,0.041666645699866,0.0418045568157722,0.8327855037044957,0.2437781515208754,0.7371909147509093,CCCCCC1CCC(CC1)C1CCC(CC1)C=C,0
2857,0.3853681038632057,0.3216222211342416,0.8402693415792035,0.8445092790993396,0.9520028909044934,OC(CO)C1OC(=O)C(OP(O)(O)=O)C1=O,1
2534,0.5286359559556684,0.0870147904937972,0.8025770095358823,0.6919972978415829,0.7510724973590696,Nc1ccc(Cl)cc1O,0
107,0.5290341937668743,0.038761884338294,0.7038691215554551,0.8442389434232129,0.7188573204211314,C=CC(=O)NCO,0
366,0.3813023922875391,0.0532732075205503,0.8883255384006311,0.6921583421359672,0.95253991796977,CC(C)(C)CC(C)(C)c1cc(O)c(cc1O)C(C)(C)CC(C)(C)C,0
1322,0.5290220972158242,0.0300660166039949,0.6903736904571112,0.164634167221012,0.5190842506542316,CCCCCNCCCCC,1
2435,0.5291873821254591,0.0254605805811004,0.6797461866305619,0.3896436070415078,0.5174982171112961,NCCCNCCCN,1
1365,0.384997250344405,0.3213906108827101,0.8068433461598309,0.8439873873079744,0.9524462891835712,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0
2662,0.3849871305159342,0.0901597578879854,0.8885307024024707,0.8444041389112105,0.7850333901687659,O=C1OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,0
453,0.3811207190208039,0.0512593499631051,0.8342349459491156,0.6919974295231283,0.9509306997901856,CC(C)(CC)c1ccc(O)cc1,0
1010,0.5536881468155896,0.0349764948817515,0.8062227305212178,0.2476592802859651,0.7232959628408863,CCCCC(CN(C[n]1c[n]c[n]1)CC(CCCC)CC)CC,0
2073,0.5329567135207975,0.0543162313511326,0.8438221758423613,0.6958850959122769,0.7574001626691511,Cc1cc(ccc1C=C(C#N)C#N)N(CCOc1ccccc1C1CCCCC1)CC,0
1380,0.3808034413690953,0.9998882966550304,0.8627523362794601,0.3139782992857115,0.951665228372249,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,0
751,0.3842534734559937,0.0415052764690643,0.7318131091929672,0.8442391880646805,0.7188367253670253,CC/C=C/CC(=O)OCC/C=C/CC,1
1903,0.5322121275726182,0.3222815127413838,0.8609375359139357,0.844435222330405,0.9540556024457164,C[N+](C)(C)OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O,1
1218,0.5300177238550567,0.0343375778427561,0.7761372511607898,0.8442393173230975,0.7387191385105216,CCCCCCCCCCCCCCCCCCNC(=O)N1CC1,0
1002,0.3853674572672418,0.0389255780439618,0.8435619585163691,0.8447356698773634,0.9502006586317708,CCCCC(CC)C(=O)OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC,0
3187,0.3816648713189656,0.0505345529829305,0.7990895676069831,0.3147166271769007,0.7242615754505202,c1ccccc1Oc1ccccc1,0
2616,0.5304989906907127,0.2247754961437691,0.8936492413838332,0.8444037514445188,0.779515098561329,O=C1C(Sc2c3c(Cl)cccc3ccc12)C1=Nc2ccc(Br)cc2C1=O,0
1808,0.5378225777380581,0.0501109016591203,0.8279569354336112,0.9946942140294964,0.757558429754414,COc1cc(c(N)cc1)[N+]([O-])=O,0
588,0.5286328036516195,0.0305254842067856,0.6603220506568478,0.389477619204249,0.7142801443688659,CC(C)CN,1
1945,0.9952346111668856,0.0541330442143862,0.8775445702053027,0.995520886990214,0.950746085511982,Cc1c(C#N)c(Nc2ccc(C)cc2)[n]c(Nc2ccc(C)cc2)c1/N=N/c1ccccc1C(F)(F)F,0
600,0.3827610649804644,0.3279468839939762,0.7913175377868524,0.6918969646553138,0.9522208065395116,CC(C)COP(O)(=S)OCC(C)C,0
757,0.3811136553028684,0.0406135210478921,0.6603220506568479,0.6919802636354375,0.5311882659177003,CC/C=C\CCO,1
2734,0.386142209257085,0.2091806455783769,0.8427688819076388,0.8454605669332689,0.9561562840568608,O=S1(=O)CS(=O)(=O)OCO1,1
1623,0.9970192360634104,0.2078621969472017,0.9521172445742676,0.9972107092142972,0.9932747526282584,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1734,0.385672289171497,0.2077568034732978,0.8588740422812078,0.8451942887192856,0.9558425672257596,COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1,0
403,0.3856748867969797,0.0602703244342,0.8816705782352771,0.8447434827614364,0.9537181321142584,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,0
1433,0.5350920458468709,0.0602439486130682,0.9315128243941352,0.8447404198234694,0.7839888008163882,CCN(CCCNc1[n]c(Nc2ccc(c3c2C(=O)c2ccccc2C3=O)-c2ccc(Nc3[n]c(NCCCN(CC)CC)[n]c(NCCCN(CC)CC)[n]3)c3c2C(=O)c2ccccc2C3=O)[n]c(NCCCN(CC)CC)[n]1)CC,0
2019,0.5332144840482482,0.2078750432527055,0.8474109030784593,0.8451377179658568,0.9558410317188366,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]o1,0
1407,0.3841290240344928,0.3229443683302856,0.8406049953660529,0.8439867632587261,0.9524504535589762,CCCSP(=O)(Oc1ccc(Br)cc1Cl)OCC,0
1549,0.0544656195621833,0.0546458935978357,0.8339764626095892,0.124214730784817,0.7431457752757442,CCc1cc(ccc1)-c1ccc(CC)cc1,0
1016,0.3812930020804201,0.0363054488206275,0.8059427545459552,0.6921397803281781,0.9501891978161487,CCCCC(CO)(CO)CC,0
1926,0.9952330338220888,0.0554811117829882,0.8762273309448473,0.9955200007913272,0.9507116648386664,C[n]1cc(c(=O)c(c1)-c1ccccc1)-c1cc(ccc1)C(F)(F)F,0
2434,0.5295508085074911,0.0250042362650487,0.7447345932884528,0.6921397009616331,0.7161019898649363,NCCCN(CCO)CCO,0
2758,0.3845793490075713,0.2250408374043092,0.7913175377868519,0.8444076873278843,0.750518499726843,OC(=O)C(Br)C(Br)C(O)=O,0
582,0.3858291561165203,0.2078858533432696,0.8337047726143109,0.845267885913566,0.9556048029769642,CC(C)CCCCCCCOC(=O)C(CC(=O)OCCCCCCCC(C)C)S(O)(=O)=O,1
584,0.3846213710241093,0.0518244682536535,0.8402768519832512,0.8444045055481981,0.7617746345238886,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,1
1575,0.5299149178664413,0.2075641030984146,0.7773832130211165,0.1119522268895294,0.7395272170644269,CN(C)C(=S)SC(=S)N(C)C,0
1087,0.5290324910571842,0.0319137934777681,0.7396650219051226,0.8444055228996836,0.719131373138676,CCCCCCCC(=O)NCC(O)=O,1
906,0.383291837158735,0.0317099339892479,0.6903736904571112,0.8442385411864994,0.7188092920536299,CCC(=O)CC,1
3134,0.5607851517448643,0.087789449985083,0.8481153277387565,0.9948536658217404,0.7642106139876955,[O-][N+](=O)c1ccc(cc1)Nc1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
2768,0.3842684231030424,0.0528350653447287,0.8793468503770532,0.844242654864511,0.9534772605225325,OC(=O)C(O)(c1ccccc1)c1ccccc1,0
1159,0.3846314141597098,0.0554247855797209,0.8787740712798338,0.8444058385496291,0.7658419526033028,CCCCCCCCCCCCCC(=O)Oc1ccccc1C(c1ccccc1OC(=O)CCCCCCCCCCCCC)c1ccccc1,0
613,0.5334243902087086,0.0865473759451612,0.8229284651304061,0.2475800575346484,0.7316145473758254,CC(C)Nc1[n]c(Cl)[n]c(NC(C)C)[n]1,0
2174,0.0501646411515956,0.0503306795145143,0.7508222412764073,0.1282671793404189,0.7209092310151618,Cc1ccccc1,1
133,0.3818166842930499,0.0379043578704254,0.7147274373120512,0.6921410214418843,0.7151915429122722,C=CCOCC(O)CO,0
2969,0.3855051447738784,0.2079032619680754,0.817735960842041,0.8451419257493284,0.9556159696874756,OS(=O)(=O)c1ccccc1,1
517,0.0463458091104698,0.0464992076417097,0.7259637078370496,0.2440329053070636,0.721097590909105,CC(C)=CCCC(=C)C=C,1
3159,0.5292124269939165,0.0590053985640786,0.8490780570443227,0.1660924886235336,0.7552640185809754,c1c2ccccc2ccc1Nc1ccc(cc1)Nc1cc2ccccc2cc1,0
1970,0.5607779383336782,0.2247733734413683,0.8492519798389363,0.6957024525700509,0.7642216898610708,Cc1cc(Br)c(/N=N/c2ccc(cc2C)N(CC)CC)c(c1)C#N,0
1297,0.0348970819449279,0.9995127407922122,0.8252681738598677,0.090338212810272,0.9501963092888076,CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC,0
440,0.3811206386915255,0.051258261207797,0.8282572998970177,0.6919973915665618,0.9507073899850108,CC(C)(C)c1cccc(O)c1,0
1787,0.5311253654510799,0.6260940277635649,0.8075752189693968,0.8450144358382226,0.95019661106792,CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O)(OC)OC,0
2860,0.3820676781940402,0.0258342248588824,0.7336251309521544,0.6924591520991276,0.7155840347259508,OC(COCC(O)CO)CO,0
1483,0.3842530663724726,0.0429238703607117,0.7685639745498172,0.8442390836138411,0.7203496725917865,CCOC(=O)CC1CCC=C1,1
2983,0.3811216261107062,0.0884102717450635,0.824527572575494,0.6919972156226638,0.763548499036455,Oc1c(Cl)cc(Cl)cc1Cl,1
799,0.3825962979085071,0.0280040465596798,0.7931896108136456,0.6919803838328668,0.9497439253548284,CC1(C)OCC(CO)O1,0
2621,0.3849821366719643,0.0409512573742419,0.734546904552529,0.8444037008273562,0.72181964422503,O=C1C=CC(=O)O1,1
2375,0.5334177433635885,0.0243286395726364,0.5053886176234343,0.6957065412177362,0.4960375935906971,NC#N,0
1767,0.3817948485164373,0.3204938639183154,0.8988388131890116,0.3150059918049356,0.9537091705067972,COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,0
1687,0.381934195352033,0.00453251383331,0.5053886176234343,0.3154558435344051,0.4783365852993791,COC,0
41,0.5297137376805683,0.0528438043567224,0.8463342731926993,0.3151230906785639,0.7414108417670733,C(c1ccc(cc1)N(CC1CO1)CC1CO1)c1ccc(cc1)N(CC1CO1)CC1CO1,0
2299,0.997161120948388,0.0348500753280945,0.9575620320756756,0.9973412328720076,0.9932399961470714,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F,0
2951,0.5307417638325136,0.2078706214860453,0.7816384153849109,0.8451420648500472,0.9544648161758073,OS(=O)(=O)CCC[n+]1ccccc1,0
1579,0.5297900138810312,0.201923756984036,0.7773832130211161,0.8444037600327021,0.7363802105705308,CN(C)C(CSC(N)=O)CSC(N)=O,0
1695,0.5286347618822242,0.0506929001069616,0.8177359608420413,0.8442393138513105,0.7478141329508633,COC(=O)C(N)c1ccc(O)cc1,1
1004,0.397195595639531,0.0344245706084674,0.7916447507394281,0.8442392179925651,0.9495130007356314,CCCCC(CC)C(=O)OOC(C)(C)C,1
2946,0.3816932615913435,0.3193908006336437,0.7840535964297177,0.6923808178196856,0.7392793567882662,OP(O)c1ccccc1,0
2163,0.3855176254354404,0.2077564965944133,0.8593704424133037,0.8451383531602623,0.9558424371925526,Cc1cccc(C)c1OS(=O)(=O)c1ccc(O)cc1,1
2695,0.383477957695955,0.0870908577657778,0.8229284651304067,0.8444857165607085,0.7647836497097312,O=CC1CCCC(C=O)=C1Cl,0
297,0.3853842115178993,0.0376852595385416,0.8621958727199576,0.8447351446517759,0.9513910896761748,CC(=O)OC(CC(=O)OCC(CCCC)CC)(CC(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC,0
2190,0.3848589844759189,0.3213912063386432,0.8602898582490419,0.8439873947249688,0.9524630194753956,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,1
1691,0.384292371339034,0.0865470712497306,0.7336251309521544,0.8442389411359725,0.7377951829525745,COC(=O)C(C)Cl,1
220,0.5611320456032804,0.0874663399300215,0.8550088170455286,0.8447357301685456,0.7542623627957031,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1)C(C)=O)C(=O)Nc1ccccc1,0
2970,0.3860288395672491,0.2082051519598374,0.8506328508676,0.8454703885540318,0.9560501960013268,OS(=O)(=O)c1ccccc1/C=C/c1ccc(cc1)-c1ccc(cc1)/C=C/c1ccccc1S(O)(=O)=O,0
50,0.3842344542605356,0.0448014077606249,0.6968077282377033,0.8442422780634578,0.7180242638617167,C/C=C/C=C/C(O)=O,1
558,0.383285278847151,0.0313217798781026,0.6603220506568478,0.8443209786982846,0.714319065306224,CC(C)C=O,1
231,0.3833217050324746,0.0504611806182328,0.8043809153280223,0.8442390387820176,0.747569180907838,CC(=O)C(O)c1ccccc1,1
965,0.3855268748887019,0.2078714940051899,0.7581837577500867,0.8451425438256714,0.9544653373032684,CCC(O)CCCCCCCCCS(O)(=O)=O,1
1064,0.3843590425924752,0.0476506500504723,0.8157777659655361,0.8444032742170435,0.765511515508985,CCCCCC1=C(CCC1=O)CC(=O)OC,1
1238,0.5302098258375016,0.0503463134895724,0.8120409220928073,0.1281088821049249,0.9497463868654084,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
346,0.0539344516521325,0.0541129675918809,0.7412843120626681,0.3980860377829329,0.9495281584330466,CC(C)(C)C#C,1
2068,0.561139732068979,0.2088138135577257,0.8972277347556971,0.8462394411803822,0.9568853777036296,Cc1cc(ccc1/N=N/c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O)NC(=O)Nc1cc(C)c(cc1)/N=N/c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O,0
2905,0.3811137100218937,0.0863513110245267,0.5782266431315041,0.6919801344330991,0.4990038092811717,OCCCl,1
2330,0.5329297982258132,0.2060603844632504,0.9025895815512616,0.8444056613392732,0.7901820516242378,N#CC1SC2=C(SC=1C#N)C(=O)c1ccccc1C2=O,0
394,0.3974485973256851,0.0521570152992501,0.865011258896468,0.3291884995988362,0.951619911599393,CC(C)(C)OOC(C)(C)c1cc(ccc1)C(C)(C)OOC(C)(C)C,0
2016,0.5286356798142666,0.0519080791431654,0.8025770095358827,0.3895383184308741,0.7510724973590714,Cc1cc(N)ccc1C,0
2542,0.5286360464869428,0.0507039628590025,0.799089567606983,0.844242328171287,0.7409308013048543,Nc1ccc(cc1)C(O)=O,1
2289,0.9944492655884568,0.0917175780081188,0.8229284651304061,0.994833814816222,0.97193561082925,FC(Cl)(Cl)C(F)(Cl)Cl,0
1399,0.3842854106260374,0.0278316576115636,0.744734593288453,0.844239161458102,0.7378021817232278,CCCOC(=O)C(C)O,1
473,0.3812978525606181,0.0352654230320949,0.7857324789593177,0.6921190093755456,0.9498841472388292,CC(C)(O)CCC(C)(C)O,0
1519,0.3821864971126989,0.3280746665753258,0.8607908142900003,0.3149666919963106,0.9536192300310102,CCOP(=S)(Oc1ccc(Cl)cc1Cl)c1ccccc1,0
933,0.3842547402756686,0.0286927175621946,0.7297649316130721,0.8442391694874303,0.7194274630893872,CCC(C)OC(C)=O,1
487,0.3813018795780536,0.0547394529855828,0.8777109739942088,0.6921583374119998,0.9521124403653436,CC(C)(c1cc(CC=C)c(O)cc1)c1cc(CC=C)c(O)cc1,0
3150,0.5534313115797791,0.0178624408720922,0.6464770402217779,0.2496238288389902,0.5441273779819337,c1[nH][n]c[n]1,0
1592,0.5311723263415655,0.026531450905313,0.826037796866572,0.1119270830037376,0.7213118623834941,CN(C)CCCN1CN(CN(C1)CCCN(C)C)CCCN(C)C,1
2568,0.99523184747225,0.0506556689671885,0.8368910089651849,0.9955185587602392,0.9507378398978252,Nc1ccccc1C(F)(F)F,0
1264,0.3855079635804519,0.2079065089321385,0.8302123949488127,0.8451426639623638,0.9556187725404098,CCCCCCCCCCCCc1ccc(cc1)S(O)(=O)=O,1
1545,0.0519888864248605,0.0521609627996479,0.7939132672310636,0.2437891410734784,0.7268229057922584,CCc1cc(C=C)ccc1,0
1041,0.5298212117671275,0.0543827563698207,0.9021216510303528,0.8444063649808438,0.9548436197262234,CCCCC(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1,0
2323,0.994451534528153,0.04955142390012,0.7838869961866185,0.9948549661506644,0.7506133532833198,Fc1ccccc1F,0
2711,0.5358983551308181,0.0332923441054316,0.7632499989519741,0.8446530262131577,0.7161289144295435,O=NC1CCCCC1,1
1143,0.384322128366426,0.0360000549500467,0.7841928790079008,0.8444500537532067,0.9497470023020268,CCCCCCCCCCCC(=O)OCC(C)(C)C=O,1
2586,0.3833140865467679,0.0879053337304033,0.8172590092184969,0.844238820915689,0.7515217093841072,O=C(Cl)Cc1ccc(Cl)cc1Cl,0
2066,0.56079984625292,0.2049584085895025,0.8507073537607978,0.9946947016240756,0.756119607731612,Cc1cc(ccc1/N=N/c1[n]c2ccc(cc2[s]1)[N+]([O-])=O)N(CCC#N)CC,0
2854,0.5290237820137009,0.207871085531473,0.7913175377868524,0.8451424295091767,0.9544694289621958,OC(CNC1CCCCC1)CS(O)(=O)=O,0
1908,0.5379083149299229,0.0037200848823845,0.6189721174939861,0.994694002518738,0.7170600778181059,C[N+]([O-])=O,0
2157,0.0630382499244648,0.0632468982388627,0.9122198699240004,0.1267958353736244,0.7850354397198557,Cc1ccc2cc3c(ccc4ccccc43)c3CCc1c32,0
563,0.0419059640197485,0.0420446672478139,0.7607810180248182,0.1213152507669152,0.7187470627910167,CC(C)CC(C)CC(C)/C=C/C,0
1009,0.5302515685102924,0.0471132805903419,0.8062200476425061,0.2440238193087961,0.7399671370046679,CCCCC(CCCC)c1cc[n]cc1,1
318,0.384719513261941,0.0238538000785709,0.7147274373120512,0.8444038240369693,0.718327988278178,CC(=O)OCCOCCOCCOC(C)=O,1
1141,0.529026788456993,0.037061296033504,0.8623640049979892,0.8442394964788258,0.951210329229774,CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,0
2507,0.5288144751273869,0.2081985151288242,0.9323000229755204,0.8456440717758236,0.956052047241496,Nc1cc(c(O)c2c1C(=O)c1c(C2=O)c(N)cc(c1O)S(O)(=O)=O)S(O)(=O)=O,0
2630,0.3846246924130079,0.033467051381011,0.745146938131793,0.8444037007835037,0.7192427113195523,O=C1CCCCCCCCCCCC(=O)OCCO1,1
1021,0.3846200093466994,0.0379419617714407,0.8262604892202512,0.8444042613530949,0.7394467564784829,CCCCC(COC(=O)C1CCC(CC1)C(=O)OCC(CCCC)CC)CC,0
927,0.3842529490838897,0.0387485134055224,0.7367048952857865,0.844239137435711,0.7189503523056301,CCC(C)COC(=O)C=C,1
306,0.3842556800484837,0.0393891053916683,0.8464272471677543,0.8442393573076779,0.9506899634521702,CC(=O)OC1CCCCC1C(C)(C)C,0
535,0.5286339067849521,0.0391502245696483,0.8138079186097652,0.389479276107626,0.749839577829266,CC(C)C(C)C(CCCCCCCCOCC)C(C)CCN,0
945,0.5294157573363378,0.0352524977809475,0.810980652331582,0.8445683342458021,0.7402551256673391,CCC(CCCC)C(=O)NC(CCC(=O)NCCCC)C(=O)NCCCC,0
192,0.3842754400279085,0.0425559986875732,0.7447345932884528,0.8442392015388431,0.7394767448918431,CC(=C)C(=O)OCCO,1
2849,0.9957330063261304,0.0264080062375461,0.8342349459491164,0.9959878192886816,0.9532178478920142,OC(C(F)(F)F)C(F)(F)F,0
771,0.3842582901416471,0.0504696111137873,0.9689160427702728,0.8442431136594524,0.9736511492369284,CC1(C)C2CCC3(C)C(CC=C4C5C(C)C(C)CCC5(CCC34C)C(O)=O)C2(C)CCC1O,0
1621,0.5296161877593404,0.0204958991259484,0.7147274373120511,0.6921393952493671,0.7152017837140494,CN(CCO)CCO,0
2151,0.5378168004638844,0.2079045956989339,0.8536782115812446,0.9946945792427656,0.95564703161134,Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O,0
2708,0.3832859895447491,0.0870395427482199,0.7939132672310636,0.8443211651021683,0.7509889746098786,O=Cc1ccccc1Cl,0
2373,0.5316479246978965,0.0504917566439564,0.7990895676069828,0.5421610623696245,0.7244306688704346,N=C(Nc1ccccc1)Nc1ccccc1,0
2483,0.5288130637194168,0.2081978960780375,0.8852196044951676,0.8454688478608086,0.9560469079965628,Nc1c(cc(cc1Cl)-c1cc(Cl)c(N)c(c1)S(O)(=O)=O)S(O)(=O)=O,0
546,0.5302826156657305,0.0455185732874721,0.845255593465905,0.8442391714804891,0.7507834289718087,CC(C)C1CCC(C)CC1C(=O)NCCc1cccc[n]1,0
1696,0.3848676044265429,0.0387280914144653,0.8548156290228595,0.8447318868561473,0.749666095759838,COC(=O)C1CC(=O)C(CC1=O)C(=O)OC,1
329,0.3841703516957571,0.048655009406883,0.8427688819076388,0.8444047096562648,0.7689903655099403,CC(=O)c1c(O)oc(C)cc1=O,1
2652,0.5307898072932593,0.0504512512440464,0.8133941106303244,0.8444038237282865,0.7427620938517046,O=C1NC(=O)N=C1Cc1ccccc1,1
87,0.5296082965379076,0.2161100692967742,0.7899555911207394,0.3147358205219656,0.7167204151801853,C1COCCN1SSN1CCOCC1,0
2056,0.5295240999918476,0.0515276237969533,0.8237713114370603,0.8442389135953869,0.7490221764463892,Cc1cc(ccc1)C(=O)N(CC)CC,0
909,0.5607849070605608,0.0870529502352895,0.8505140028854202,0.9946952996744896,0.7534943787347567,CCC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,0
2735,0.5300336607882801,0.2040572901846917,0.8223251037104965,0.8442403114266852,0.7665275421942741,O=c1[nH][s]c2ccccc21,0
40,0.381907353749753,0.0493438273663019,0.7904285749234868,0.3148224049775611,0.7218304543600917,C(Oc1ccccc1)C1CO1,0
796,0.5297249547881959,0.0332116217578031,0.8153620009198831,0.8444033430241178,0.9509280553370144,CC1(C)NC(=O)NC1=O,1
2661,0.3849828368706043,0.0375486524570259,0.834598963737341,0.8444038031524663,0.7519182252200909,O=C1OC(=O)C2CCCCC12,0
351,0.5290358278388925,0.0502448870496203,0.828460828594828,0.8444061631852597,0.9506916694350918,CC(C)(C)C(NC(=O)OCc1ccccc1)C(O)=O,0
2173,0.057337075671467,0.0575268538490953,0.8402925854613678,0.1272041853889237,0.7654490148963703,Cc1cccc2ccccc21,0
1866,0.5607738385302441,0.0574471414264468,0.8625016277830624,0.6919978295656303,0.7715045607745087,COc1ccccc1/N=N/c1c(O)ccc2ccccc21,0
1680,0.9963729159134752,0.2078548325200865,0.9367339482923482,0.996602366420822,0.9911552859063084,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
10,0.0931279003911476,0.2249353711306225,0.6189721174939864,0.0333910164771787,0.5076207192431794,BrCCCBr,0
547,0.3811161653053414,0.0379913606714855,0.8229284651304063,0.6919662078340804,0.7454138417515934,CC(C)C1CCC(C)CC1O,0
916,0.3832923791494278,0.0505811792851705,0.7913175377868524,0.8442387140923087,0.7411974637609242,CCC(=O)c1ccccc1,1
157,0.5302526528509386,0.0464867130950611,0.7632499989519741,0.2441330878129078,0.7217796366011149,C=Cc1cccc[n]1,0
248,0.5290347900191699,0.0497684839097907,0.8157095845043428,0.8444036063808638,0.7514420217283099,CC(=O)CC(=O)Nc1ccccc1OC,0
577,0.0386188935637066,0.03874671702098,0.7554383247827542,0.092215904887458,0.7168633868148012,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,0
3177,0.0574835393327541,0.2050078652267813,0.8482220965046994,0.126901713739219,0.7737913721016401,c1cccc2[s]c3ccccc3c21,0
1836,0.3818472342093768,0.0496216402989038,0.7840535964297174,0.6919973417652283,0.7231588383561469,COc1ccc(O)cc1,1
1796,0.5607902253477941,0.0870643807302466,0.8715999299654038,0.9948549293853012,0.7673898326188567,COc1cc(/N=N/c2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(cc1N(Cc1ccccc1)CCOC(C)=O)NC(C)=O,0
2532,0.5286361892402698,0.0870202187007191,0.8237376475388086,0.8442423561635153,0.7575466554354695,Nc1ccc(Cl)cc1C(O)=O,0
2798,0.5295153514665296,0.0250369788844284,0.7773832130211161,0.8445736739696781,0.721881691793317,OC(=O)CN(CC(O)=O)CC(O)=O,1
725,0.5297236224242203,0.0285312515977567,0.7899555911207397,0.6924449143316024,0.7201059422488579,CC(O)CN(CC(C)O)CCN(CC(C)O)CC(C)O,0
678,0.3811138975361543,0.0376174240430836,0.7773832130211163,0.6919803730849095,0.949516123361044,CC(CCO)CC(C)(C)C,0
2264,0.2776263983229672,0.0909269873620816,0.8832303837344851,0.1233136015386101,0.7836421525565176,Clc1cc(ccc1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
1131,0.529626759813429,0.0332181227949376,0.7735705785172764,0.8444057846197439,0.7383310673174444,CCCCCCCCCCCC(=O)N(C)CC(O)=O,1
1778,0.3849242573484952,0.3213891539661428,0.7822338223275414,0.8439867843601647,0.9524399350118272,COP(=O)(OC)OC,0
1701,0.3843605161025092,0.0380001681658351,0.801832951383309,0.8444033453803268,0.9506981659659968,COC(=O)CC(=O)C(C)(C)C,0
1387,0.5679881888540685,0.0867901221908039,0.8640819111229732,0.6919813131314182,0.7714863766870677,CCCCc1[n]c(Cl)c(CO)[n]1Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1,0
1911,0.3822674710178959,0.627743497819192,0.875358763290788,0.3158914933516175,0.9532308823228806,C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,0
777,0.5299267841887776,0.0385016899130585,0.8693392795452156,0.8444871922340551,0.9518701694758996,CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O,0
1039,0.3848423143763644,0.3215065749092927,0.8012153862736786,0.8439894268560968,0.9522223572550668,CCCCC(COP(O)(=O)OCC(CCCC)CC)CC,0
2099,0.3832857443488855,0.0513704658049364,0.7840535964297174,0.8443211694407213,0.7231820175331374,Cc1ccc(C=O)cc1,1
2101,0.381120894823336,0.0870257489161427,0.8025770095358823,0.6919972466389775,0.7510724973590706,Cc1ccc(Cl)c(O)c1,0
1051,0.3832852873474448,0.0295853931377397,0.6439471700538358,0.8443210222391544,0.5131972991229187,CCCCC=O,1
2322,0.9942765586870128,0.0492915088974123,0.7508222412764073,0.9946912488246212,0.7209092310151618,Fc1ccccc1,0
2956,0.3860177482488907,0.2082078357401379,0.8508768670427646,0.8454673739300635,0.9560260753983542,OS(=O)(=O)c1cc(ccc1)S(O)(=O)=O,0
984,0.384234401836073,0.0332128307970192,0.7412843120626682,0.8442421796357396,0.7377433163325908,CCCC(C)C(O)=O,1
2911,0.5295842342919279,0.0514213509963489,0.8319327410502996,0.8442395357953172,0.7421634355104841,OCCN(CCO)c1cc(ccc1)NC(=O)c1ccccc1,0
627,0.3817301251472473,0.0262682478959604,0.6903736904571112,0.691980288543197,0.7142925859495466,CC(C)OCCO,0
111,0.384275141471571,0.0386822064710966,0.7108120856272898,0.8442392090729605,0.7188581516996024,C=CC(=O)OCCO,1
2546,0.5290239029721886,0.2078757496170563,0.8492425952197954,0.845193670627173,0.9558415755922656,Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1,0
975,0.3817105127963196,0.0286409568940138,0.6949742674640271,0.3145615626886131,0.7165094488188296,CCC1CO1,1
1071,0.092793597792439,0.2247391592633925,0.6603220506568479,0.0895686660885221,0.5146261173731113,CCCCCCBr,0
1697,0.3843316559028613,0.0304971000291969,0.7746623314541997,0.8442390212682058,0.7385356340042379,COC(=O)C1CCCO1,1
1661,0.5291368159847156,0.0496510905423376,0.8202614615728261,0.8442393952777942,0.7515160403954102,CNC(=O)Oc1ccccc1OC(C)C,0
201,0.3842342411670429,0.0425608967092689,0.7147274373120511,0.8442421780884288,0.7390772886426099,CC(=C)C(O)=O,1
1827,0.5378325535270645,0.0518506820381761,0.872467368562938,0.9946946287412342,0.7621207433483175,COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O,0
1247,0.5295241106778827,0.0333307126160993,0.7775080982216805,0.8442389811077105,0.7385622269205868,CCCCCCCCCCCCN1CCCC1=O,1
925,0.3842342449386469,0.0327236389166016,0.7336251309521544,0.8442421484858527,0.73773781302796,CCC(C)C(O)=O,1
2778,0.384375169006002,0.0242815832989739,0.6603220506568478,0.8444749886838545,0.7179770665414216,OC(=O)C=O,1
89,0.0581728873146416,0.0583654319188524,0.8639468259028238,0.124910247387205,0.7746544976737005,C1Cc2cccc3cccc1c23,0
1819,0.5611286082812783,0.05213915011371,0.8345950633743667,0.9946947212934908,0.7519474312128687,COc1cc(ccc1/N=N/c1ccc(O)cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
994,0.3832863442819794,0.0394588353914644,0.8325103830431395,0.8443213456593701,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=O,0
1649,0.5296861695082931,0.0216553447443049,0.7508222412764073,0.1646353866932608,0.7152030705211436,CN1CCNCC1,0
1759,0.3842832689380246,0.0386855156997955,0.7147274373120512,0.8442391226519306,0.7188586563751435,COCCOC(=O)C=C,1
3117,0.5378167085869019,0.2079038112242875,0.8378415894158219,0.9946945532406772,0.955617603047478,[O-][N+](=O)c1cc(ccc1)S(O)(=O)=O,0
2519,0.5286364783264808,0.055119463870813,0.896197922626519,0.844403253507743,0.7702255049534953,Nc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
705,0.5288235993328962,0.0261919327078975,0.6603220506568478,0.3896489007157738,0.7142801443688659,CC(N)CN,0
2575,0.5378221418892388,0.0498476873543897,0.8102092561173379,0.9946941513717382,0.75719423222426,Nc1ccccc1[N+]([O-])=O,0
1736,0.3833182374508297,0.0344152042854308,0.7840535964297174,0.8442388369147609,0.9497422970852604,COC(C)(C)CC(C)=O,0
3038,0.5611184803324183,0.0518451712602978,0.8121083971267947,0.6919979820820249,0.7249930036536334,Oc1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1747,0.5290272190060481,0.0540513567984793,0.8462657208588554,0.3150891035914427,0.7590702626056849,COC1=Cc2ccccc2Nc2ccccc12,0
957,0.3819044971348364,0.0334765037001261,0.7730566053617771,0.3147758902835994,0.7167822270649695,CCC(COCC1CO1)CCCC,0
1219,0.5297062664686707,0.0370991038689919,0.7355105132137579,0.8442398963345652,0.7188480212908472,CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC,0
299,0.3849932977413051,0.026194140354983,0.7710649049401023,0.8445679706774343,0.7201482924996425,CC(=O)OC(COC(C)=O)COC(C)=O,1
2010,0.3842961451589493,0.0870306522755489,0.8245220517242585,0.8442394468332974,0.7516387382991202,Cc1cc(Cl)ccc1OC(C)C(=O)OCCCCCCCC,0
1716,0.5309133214765596,0.0880966657201936,0.8417431879433805,0.844239230556584,0.759593318961495,COC(=O)c1[n]c(Cl)c(Cl)[n]c1N,0
1395,0.9952333118253068,0.0513471475627667,0.885926431809889,0.995697179616039,0.9507117310915122,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,0
1548,0.0550125565854391,0.0551946409106858,0.8468068724969166,0.1235671907776642,0.7444354182923639,CCc1cc(ccc1)-c1cc(CC)cc(CC)c1,0
1223,0.3828705497896134,0.3189005051724968,0.7580827456893356,0.3156081033146956,0.7161273272035344,CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC,1
2973,0.5323179463967214,0.2006729767791752,0.7838869961866185,0.6919972077603446,0.7506133532833198,O[n+]1ccccc1S,0
781,0.529819135272235,0.0389846902420782,0.8836893059301366,0.8444048250925478,0.954173678838325,CC1(C)CC(CC(C)(C)N1C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1,0
3002,0.3817530029530322,0.0879716080584142,0.8383378419139569,0.6919976019892456,0.7531684891609727,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0
2474,0.5286362454311733,0.0907298667612822,0.8627523362794598,0.3895370872971373,0.7820922596292341,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
65,0.5302796323097514,0.0463296926158757,0.8060356631679412,0.2440062812144009,0.739966098258276,C1CCC(N1)c1c[n]ccc1,0
464,0.5286353269680557,0.0870433643833222,0.8179074673478883,0.3894160470247528,0.9495175661697054,CC(C)(N)Cc1ccccc1Cl,0
3121,0.5380996078230473,0.0870271776506921,0.8354260897874763,0.9948527618182484,0.7578144314138737,[O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O,0
2011,0.3842750132771293,0.0870214002180964,0.8151444846271709,0.8442423858772261,0.7514416400813639,Cc1cc(Cl)ccc1OCC(O)=O,0
2231,0.2767063089856112,0.0866120825357835,0.6857759541504093,0.0398263960156511,0.5183852403499001,ClCCCCCCCCCl,0
1943,0.5611515087329613,0.0878146829570201,0.8725127758523055,0.9946951892499084,0.7748045391346838,Cc1c(C#N)c(NCCOC)[n]c(NCCOC)c1/N=N/c1cc(OC)c(cc1OC)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
1937,0.096531171342626,0.2258274950992075,0.8627523362794598,0.0942874874432915,0.7820922596292341,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,0
1569,0.5299355707892959,0.2017224851519955,0.9186447387276966,0.8445708258437148,0.778065373540295,CN(C)C(=O)C1CC(CN1)SC1C(C)C2C(C(C)O)C(=O)N2C=1C(O)=O,0
195,0.3847202423398852,0.0432569498091998,0.7501582887613614,0.8444039602235869,0.7401303628895312,CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C,1
3039,0.3833773614761426,0.0531880755790993,0.8590084392786537,0.84423956360243,0.7718237467157955,Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O,0
1507,0.3817278726321653,0.0195922459801955,0.6439471700538358,0.6919802481394587,0.5120321964178712,CCOCCO,1
589,0.529514022866961,0.0307065475063982,0.7773832130211165,0.3145507985617535,0.7178761839543497,CC(C)CN1CCOCC1,0
576,0.3817239263902481,0.0542930704885894,0.8954200955674744,0.6919980646817848,0.9499774629041012,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(O1)c(C)c(C)c(O)c2C,0
330,0.5334611611585265,0.0565777971302397,0.9184766209685906,0.8445696078659599,0.7817035103410962,CC(=O)c1cc(Nc2[n]c(NC(C)C)[n]c([n]2)-c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O,0
748,0.3832933570395731,0.0439443824240665,0.7259637078370496,0.844238853294579,0.7218954192724986,CC/C(/C)=C/CCC(C)=O,1
1813,0.38426179815752,0.0505981700712838,0.8073232647111367,0.8442423550146754,0.7415336559803042,COc1cc(ccc1)C(O)=O,1
2896,1.0,0.0378745703933288,0.9680996542409512,1.0,0.9969575326351868,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
943,0.3842356131052549,0.0393995578460142,0.8541564339796901,0.844242391961405,0.9513727562737668,CCC(CC1(CCCCC1)C(O)=O)CC,0
1114,0.0388484761110388,0.0389770594563451,0.6797461866305619,0.2437803306301883,0.5178830227351495,CCCCCCCC=C,0
1038,0.3848539155945318,0.3213911415224167,0.821307688189215,0.8439874317749247,0.952447652077088,CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC,0
3075,0.3811204037379001,0.5960519840792338,0.7838869961866185,0.6919972058781885,0.7506133532833198,Oc1ccccc1I,0
2398,0.5286346567074021,0.0302606926368824,0.7564972372582823,0.8444077009410114,0.7379040461900968,NC(CC(O)=O)C(O)=O,1
2363,0.5329298072594257,0.207882700034405,0.8250049929611951,0.8451430116092109,0.9544662795643056,N#Cc1ccc(cc1C#N)SCCCS(O)(=O)=O,0
1829,0.3842627825159788,0.057515998535559,0.8565424695044029,0.844242513450215,0.7553776394846167,COc1cc2ccc(cc2cc1)C(C)C(O)=O,0
2665,0.3849833022016735,0.051678289667504,0.834598963737341,0.8444039153774139,0.7621476180616806,O=C1OC(=O)c2ccccc12,1
227,0.532735485030726,0.0371791070333108,0.7893925308051187,0.8444037610042587,0.7472089932423709,CC(=O)C(C#N)C(=O)OCC,1
314,0.5607837373679865,0.0877855391644898,0.8485485461126281,0.9946948996919908,0.7641952884383313,CC(=O)OCCN(CCC#N)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
973,0.5295199287760965,0.032390665020462,0.8400742012354193,0.3147405234053032,0.951347445274455,CCC12COCN1COC2,0
2185,0.5291265904471816,0.0507167366614505,0.7939132672310636,0.1669999055040822,0.750973738105259,Cc1ccccc1NC,0
2406,0.5302757951803336,0.0547857503911323,0.8350560973763657,0.844242457341241,0.7659139247439625,NC(Cc1c[nH]c2ccccc21)C(O)=O,1
1065,0.3843589790318886,0.0388718696348764,0.8237038677208728,0.8444031673915935,0.7513702595391875,CCCCCC1C(CCC1=O)C(=O)OC,0
273,0.5607842450050842,0.0874156765432194,0.8529181167267607,0.9946950352341206,0.7565628081974932,CC(=O)Nc1cc(NCC(O)COc2ccccc2)c(Cl)cc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
382,0.5290243392299434,0.0323174283215114,0.757704435413419,0.6919804520077263,0.9495118393982172,CC(C)(C)NCCOCCO,1
885,0.3816551808285768,0.0299204793491232,0.7103878615003509,0.3144962460928292,0.7152062768622771,CC1CCCO1,0
2242,0.2767084779165212,0.0866891177148363,0.8318651256816252,0.1233284496388375,0.7426316984857773,ClCc1ccc(cc1)-c1ccc(CCl)cc1,0
224,0.5611335236512378,0.0558638134239035,0.8596539874577265,0.8447364218875131,0.7558572167667369,CC(=O)C(/N=N/c1ccc(cc1OC)-c1cc(OC)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
1678,0.9970176988322352,0.2078559677049712,0.9504646258913908,0.9972087905783258,0.9932168550472956,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
1450,0.5290228705412137,0.0333747422958781,0.7679607448629481,0.1644608271775763,0.716102416309551,CCNC1CCCCC1,0
773,0.5311116474131978,0.0370264853808421,0.8790983498111075,0.8442388728119734,0.9534588682586044,CC1(C)CC(=O)CC(C)(C)N1O,0
709,0.3814726963948698,0.0333297031483538,0.7773832130211161,0.6922920378733728,0.9497385959719096,CC(O)(CCO)CCO,0
102,0.2778445389033943,0.0908580982537847,0.6189721174939861,0.2422765331867978,0.7170600778181058,C=C(Cl)Cl,0
2698,0.3846107310039448,0.0183429029660758,0.6716240987153574,0.8444861292938521,0.5172970540854565,O=COCCOC=O,1
1342,0.5290219766079098,0.0276045967149429,0.6603220506568479,0.1646561787554989,0.5146261173731113,CCCCNCC,1
1652,0.530288647309697,0.2063785227963303,0.8025770095358823,0.1074362242876807,0.7383251996576474,CN1CSC(=S)N(C)C1,0
2026,0.3811203869563222,0.050606450491543,0.7773832130211159,0.6919972723674443,0.7259847540257781,Cc1cc(O)ccc1,1
2904,0.3817902351896292,0.0248581507190175,0.6797461866305619,0.6921395100909051,0.5174982171112961,OCCCOCCCO,0
1659,0.5291365263143248,0.0516986425925332,0.8142223601261472,0.8442393135863202,0.7312477213720432,CNC(=O)Oc1cc(C)cc(C)c1,0
1593,0.5297673004796284,0.0388053765654451,0.724920697062379,0.8442389376606221,0.7188891351539277,CN(C)CCCNC(=O)C=C,0
1210,0.3811153031707661,0.0356261930436432,0.7102333812026923,0.6919809947655501,0.5244962773504657,CCCCCCCCCCCCCCCCCCCCCCCCCCO,1
1164,0.3842935642055343,0.0339152280892216,0.7215570097067858,0.8442393284559009,0.7188264676361564,CCCCCCCCCCCCCCCC(=O)OC,1
1162,0.5295248571248101,0.0341399126231574,0.7799625991669513,0.8442394459856197,0.7385495981275138,CCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
3176,0.5304503402785756,0.2169003757153941,0.8218387279059401,0.242683532743477,0.7559911595377482,c1cccc2[s]c([n]c21)SSc1[n]c2ccccc2[s]1,0
3087,0.5292210190741153,0.2067278027917817,0.714727437312051,0.1653798721095722,0.7183245568292197,SC(=S)NCCNC(S)=S,0
961,0.5286351028109975,0.0322606517912761,0.7822338223275414,0.6921396522293594,0.9499623058832728,CCC(N)(CO)CO,0
1818,0.5611303664801381,0.208217357415216,0.8914257549940959,0.8454745988442596,0.9560713972211496,COc1cc(ccc1/N=N/c1cc(c2ccccc2c1O)S(O)(=O)=O)C(c1ccccc1)c1cc(OC)c(cc1)/N=N/c1cc(c2ccccc2c1O)S(O)(=O)=O,0
3116,0.537816407591996,0.0506871907566769,0.8177359608420413,0.9946943894013084,0.743993899632863,[O-][N+](=O)c1cc(ccc1)C(O)=O,0
1299,0.5286360180085108,0.0507508436666492,0.7890724026474171,0.3895387679233092,0.7231728631056252,CCCCCCCCc1ccc(N)cc1,1
1408,0.5315460453313023,0.2048089760253446,0.8082195521274328,0.8442404237108543,0.7333219731723898,CCCc1cc(=O)[nH]c(=S)[nH]1,0
432,0.3811143765640308,0.0520459507640686,0.8321707900222192,0.6919805811178898,0.9507078685539854,CC(C)(C)c1ccc(CC(C)CO)cc1,1
839,0.5290266610928529,0.0529055329687063,0.8744728572935451,0.3146357976980555,0.949771858414618,CC1=CC(C)(C)Nc2ccc(cc12)OCC,0
876,0.0437613274478663,0.0439061716847978,0.799089567606983,0.2422915106484332,0.7381455716770107,CC1CCC(CC1)C(C)=C,1
1163,0.5290356025680869,0.0878207782727246,0.8587812744389653,0.8442395559149807,0.7742433556568843,CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O,0
1611,0.5299167812129326,0.0530116025101926,0.8427688819076392,0.8442390887470377,0.7503097793874539,CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C,0
2710,0.5358991875254522,0.0908895824103855,0.8862644120564073,0.8446532856621736,0.7787861342756316,O=NC1CCCC2C3CCC(C3=C(Cl)Cl)C=21,0
595,0.3816578080249804,0.0323700112380856,0.7632499989519744,0.3144750764428738,0.9495117133008448,CC(C)COC(C)(C)C,0
292,0.3846169540608262,0.0284568188792077,0.7458270956938106,0.8444035070694125,0.7195931410053799,CC(=O)OC(C)CCOC(C)=O,1
3071,0.381297566406475,0.05046228058877,0.7939132672310636,0.6921488710821391,0.750973738105259,Oc1ccccc1CO,0
3043,0.3843007261218067,0.0553489318960332,0.9123460946825191,0.8442398484303586,0.9537499622175356,Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1,0
1352,0.3846164564044949,0.2031250995936159,0.7412843120626684,0.8444036930327123,0.7192398701331237,CCCCOC(=O)CSCSCC(=O)OCCCC,0
2783,0.5295168028082897,0.0314297193294327,0.817735960842041,0.8447402684454335,0.7466333714944813,OC(=O)CCC(C(O)=O)N(CC(O)=O)CC(O)=O,1
1475,0.3842891729460529,0.0873714338784789,0.8867448442940215,0.8442395645960066,0.9534818267767854,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
2367,0.5327349575174276,0.0870446691781201,0.7939132672310636,0.6957017329782637,0.7510131746184592,N#Cc1ccccc1Cl,0
1896,0.5303111060436252,0.0229963515428798,0.7679607448629481,0.844242196380147,0.9495159233835352,C[N+](C)(C)CC(O)=O,1
1078,0.3811162990574814,0.0317414793677114,0.7009941500159825,0.6919662412516588,0.7142934622209938,CCCCCCC(C)O,1
1916,0.3821562042200872,0.627790056315803,0.875358763290788,0.3156144932335916,0.9532821295200584,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0
2594,0.5292226937313496,0.2165187381369582,0.8393558986114792,0.8444043629103855,0.7526745410611335,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,0
2781,0.5292237502052188,0.0312889966047499,0.7869759532558636,0.8447405613659311,0.7390222738417432,OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O,1
899,0.0383031073342123,0.0384298855806111,0.5053886176234343,0.2438119968403575,0.4853637691151766,CC=C,0
470,0.3833210557796325,0.0507056911431418,0.8288613704622382,0.8442389180535042,0.9507135485072316,CC(C)(O)C(=O)c1ccccc1,1
3055,0.535900492947444,0.0572008949084787,0.8579897639935719,0.8446534328035682,0.7714341859933453,Oc1ccc2ccccc2c1N=O,0
1710,0.5631412903913771,0.0534571288343065,0.8816611689368702,0.8442397607176149,0.9507447989550334,COC(=O)CCc1cc(c(O)c(c1)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
913,0.5297194008344541,0.0523196003770093,0.8838807732539987,0.8442395671960525,0.952529348095714,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1,0
681,0.3811141734780041,0.050394167191112,0.7773832130211161,0.6919805063158118,0.7218136865841832,CC(CCO)CCc1ccccc1,1
3076,0.3813507037097969,0.0496631949424161,0.7838869961866185,0.6921713196082349,0.7506133532833198,Oc1ccccc1O,1
3100,0.5378166890131446,0.0907319916145647,0.8743195212088075,0.9946942275981234,0.7835158647012039,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
262,0.3833312089744769,0.0517705523769702,0.8229284651304064,0.8442389794640381,0.7634236210324709,CC(=O)COc1c(C)cccc1C,1
2275,0.3816655459973188,0.0873553935771543,0.8146125833987398,0.3147167118920546,0.7274639668579398,Clc1ccc(cc1)Oc1cc(Cl)ccc1,0
2354,0.5329307456089634,0.2084207808876066,0.8658776195396457,0.8454656007024117,0.9559631541109798,N#Cc1c(cccc1C#N)S(=O)(=O)CCCS(O)(=O)=O,0
230,0.3843224351463687,0.0865353236120796,0.7508222412764075,0.8444031435418662,0.7377562612942934,CC(=O)C(Cl)CCOC(C)=O,1
17,0.3816663622389331,0.2268092112318605,0.8879290484673307,0.314710941864081,0.7840783621119597,Brc1c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
2208,0.2785113235925753,0.0930966585151077,0.7913175377868519,0.0789067557678639,0.7718327998651193,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0
2939,0.548950343031505,0.0332885815864344,0.7913175377868524,0.8446534022378211,0.7367454729002644,ON(N=O)C1CCCCC1,0
1263,0.3811213008155492,0.0507043239756113,0.7890919899136445,0.6919976833532905,0.7231770338010632,CCCCCCCCCCCCc1ccc(O)cc1,0
516,0.3842549164997821,0.0451792190166442,0.7412843120626681,0.8442393710085303,0.7221256999252329,CC(C)=CCC/C(/C)=C/COC(C)=O,1
2876,0.3842249786172993,0.0098028008058296,0.5053886176234343,0.8443249112214808,0.4853637691151766,OC=O,1
3097,0.537818276227978,0.093235862176584,0.7773832130211163,0.9946940338462196,0.9506939744230114,[O-][N+](=O)C(Cl)(Cl)Cl,0
932,0.3811159716085863,0.0285514656720168,0.6603220506568478,0.691966094073954,0.7142801443688657,CCC(C)O,1
1216,0.5305240222835486,0.0342666907745969,0.7074525425520781,0.8444722982521864,0.5312274054587333,CCCCCCCCCCCCCCCCCCN=C=O,0
1789,0.994277154935678,0.0514484696754681,0.8749761726187515,0.9946917892385528,0.7687584476300844,COc1[n]c([n]c([n]1)OC)C1C(=O)Nc2c(F)cccc21,0
2715,0.3848585128796888,0.3213903699748371,0.8363648998402217,0.8439871312803828,0.952458542461142,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0
304,0.5290941277672885,0.0506873746020156,0.815400180702732,0.8442395579941764,0.7510099434564822,CC(=O)OC1CCC(CC1)NCc1ccccc1N,0
700,0.9947544307488814,0.0864948294634379,0.7147274373120511,0.995095949321298,0.9492832493463867,CC(F)(F)Cl,0
1008,0.3832856203648829,0.0338799381838724,0.7297649316130724,0.8443211009729261,0.7161169457016047,CCCCC(CC)C=O,1
457,0.3842965827292453,0.0363273925812803,0.8177359608420409,0.8442394363610239,0.9510152747315356,CC(C)(CO)C(=O)OCC(C)(C)CO,0
2179,0.2765390306378701,0.0870411676773131,0.7838869961866185,0.1256160952624428,0.7506133532833198,Cc1ccccc1Cl,0
2328,0.9952327122536464,0.0399342841108311,0.8876950099628874,0.9955198842845938,0.9728275944690644,N#CC1=NC(N=C1C#N)(C(O)=O)C(F)(F)F,0
1577,0.5297209102155964,0.9995789871801916,0.9031917514627148,0.1298550440760982,0.953715156048757,CN(C)C(=S)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
2333,0.5327349464093105,0.0326243237543659,0.6797461866305622,0.8442422958346538,0.7179525790231186,N#CCC(O)=O,1
2271,0.2767272524808275,0.0875453277419841,0.7755101766658687,0.1214555410154628,0.7226892769871818,Clc1ccc(Cl)cc1,0
1436,0.5295142156590398,0.021846224721408,0.7336251309521544,0.692139469127691,0.7160895807075218,CCN(CCO)CCO,0
2481,0.5286367020684537,0.5963997573114976,0.8839987113294344,0.844408194541634,0.7847896332108293,Nc1c(I)c(c(I)c(c1I)C(O)=O)C(O)=O,0
367,0.5631417179969871,0.0554565939638353,0.9029441874412064,0.6919982274541873,0.9525604021849952,CC(C)(C)CC(C)(C)c1cc(c(O)c(c1)-[n]1[n]c2ccccc2[n]1)C(C)(C)c1ccccc1,0
1043,0.3813263110150768,0.0304369714729683,0.7108120856272898,0.6921408389104793,0.7151910065612216,CCCCC(O)CO,1
2253,0.2772616342417393,0.09022937902828,0.8800910169721599,0.1257507746722166,0.78316845306638,Clc1c2ccccc2c(Cl)c(Cl)c1Cl,0
2812,0.9944445065156636,0.2247708480573881,0.8427688819076388,0.99484903834869,0.7682267496695409,OC(=O)c1c(F)cc(Br)cc1F,0
2957,0.534360455057934,0.2094343826897231,0.8761987533540235,0.8467984377140643,0.9576932152767756,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1,0
1381,0.3812367055788197,0.9994802022788604,0.8812189614114712,0.3143453584234903,0.9502019159670396,CCCC[Sn](CCCC)(CCCC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
2883,0.9957730694239388,0.0314496528358618,0.8949715421741454,0.9960491759612744,0.981768094493946,OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0
218,0.5611329371202483,0.0874811176028871,0.8555080736754093,0.8447362482488059,0.7560075776099745,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(C)cc1C)C(C)=O)C(=O)Nc1ccc(C)cc1C,0
187,0.5286333667873433,0.0425568954189203,0.7447345932884528,0.844239088416324,0.7394767448918431,CC(=C)C(=O)OCCN,1
1539,0.0187040071783357,0.2019264791818008,0.5782266431315041,0.0895559398054086,0.4990038092811717,CCSC,0
2115,0.3846289883940184,0.053546593634119,0.8630448686848258,0.8444086097269097,0.7716475147717701,Cc1ccc(c(Oc2ccccc2CC(O)=O)c1C)C(O)=O,0
2720,0.385732703727724,0.3216223437193569,0.8721216918661923,0.8441511173706076,0.9528304554696434,O=P(Oc1ccccc1)(Oc1ccccc1)OC1COC2C1OCC2OP(=O)(Oc1ccccc1)Oc1ccccc1,0
438,0.3840472190819506,0.2039365850404338,0.8424275225476665,0.8440049129259912,0.9507102131030356,CC(C)(C)c1ccc(cc1)OC1CCCCC1OS(=O)OCC#C,0
1128,0.381114836544723,0.0354916407137456,0.7478447818155102,0.6919807650403353,0.716096300685566,CCCCCCCCCCC(CO)CCCCCCCC,1
2429,0.5288059238952729,0.031794873036078,0.6903736904571112,0.3896437899178766,0.5190842506542316,NCCCCCCCCCN,1
1802,0.5290356789902293,0.0870478372389218,0.8671232923932222,0.8442395361560373,0.761079737230682,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(cc1Cl)OC,0
445,0.3818483942155257,0.0380768875329114,0.8497044251402608,0.3146810883327181,0.9520450364697416,CC(C)(C1CCCO1)C1CCCO1,0
1435,0.5295140777966574,0.0220653835330268,0.7249206970623792,0.6919802985918531,0.7160780534422664,CCN(CCO)CC,0
1535,0.5607821538754929,0.0582372776381625,0.8841087289945266,0.9946950171947015,0.77649885654141,CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccccc2[N+]([O-])=O)c1O,0
1855,0.5286361706418718,0.0500116877542678,0.8154480320266533,0.3895386698829631,0.7514398633363715,COc1ccc(cc1N)OC,0
1773,0.5310967462722749,0.0885000243564514,0.8204046336434809,0.8442390792079988,0.7511517064187454,CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
2514,0.5288106756745927,0.2082905387570639,0.8670961981668968,0.845137553837709,0.9569724290674818,Nc1cc(ccc1)S(=O)(=O)c1cc(N)ccc1,0
499,0.0529240981112559,0.0530992699136988,0.8914135871341097,0.1289811204728283,0.9732205760072248,CC(C)(c1ccccc1)C(C)(C)c1ccccc1,0
256,0.3834908120060398,0.0329428821246502,0.7147274373120511,0.8444030350254332,0.7204456821891979,CC(=O)CC(C)=O,1
303,0.3842556580006349,0.0392892358214297,0.8315304356468198,0.8442393573090075,0.9506757146891176,CC(=O)OC1CCC(CC1)C(C)(C)C,1
1603,0.5484429369340846,0.0067815050219857,0.6603220506568478,0.8446530790927378,0.714319065306224,CN(C)N=O,0
2618,0.5294282222796363,0.2013215671307593,0.8482184723520141,0.8444034866740788,0.9495187919284076,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,0
260,0.3833092775442153,0.0506315133926788,0.79086554738425,0.8442390629765859,0.7232655667381946,CC(=O)CCc1ccc(O)cc1,1
2318,0.9947533370283836,0.0034553896033511,0.5053886176234343,0.9951160398561664,0.4783365852993791,FCF,0
560,0.0373601783128372,0.0374838355882191,0.7679607448629481,0.0934860626550402,0.94951571643743,CC(C)CC(C)(C)C,0
874,0.5456178602020443,0.053664819613125,0.9525397193429608,0.8447398378469786,0.9822563683311908,CC1CCC(C(C1)C1(Nc2c(C(O)=O)c(C#N)c(OC(=O)N(CC(=O)OCC)CC(=O)OCC)[n]2N1)c1ccc(cc1)C(C)(C)C)(C(C)(C)C)C(C)(C)C,0
993,0.0415883502229998,0.0417260021911766,0.8325103830431395,0.2437778240458377,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=C,0
540,0.3812943214245661,0.0374664688143711,0.8177359608420406,0.6921327261038438,0.9509092000249584,CC(C)C(O)C(C)(C)CO,0
1282,0.5286330148137193,0.031414457552915,0.6797461866305619,0.3894779610077696,0.5174982171112961,CCCCCCCCN,1
1919,0.5324051556702734,0.0416882057175587,0.8684001319107812,0.844600104444521,0.7833564506914518,C[n]1c(=O)c(NC=O)c(N)[n](C)c1=O,0
2761,0.998999259306292,0.0370046427342227,0.9649356653902468,0.9990663930832444,0.9958510856596428,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
724,0.5295145808574908,0.0279466216028151,0.7773832130211161,0.6922847715677604,0.7198876263441057,CC(O)CN(CC(C)O)CC(C)O,0
1935,0.5302832232142025,0.0383351745144494,0.7907413582031907,0.8442394592482265,0.7572418812785292,Cc1[n]coc1C(N)=O,0
605,0.3842353737543926,0.0514975430575209,0.8098668656789669,0.8442424011117771,0.7409538482972596,CC(C)Cc1ccc(cc1)C(O)=O,0
2978,0.5302573665249399,0.2247738755208327,0.896552011181187,0.8444042163395531,0.7774659443515357,Oc1c(Br)c2ccccc2[n]c1C1C(=O)c2ccccc2C1=O,0
987,0.5358983857023976,0.0299748646453711,0.7038691215554549,0.8446530011319473,0.7152286607670236,CCCC(C)N=O,0
1698,0.3842915413489836,0.0386687912520019,0.6903736904571112,0.8442390128893085,0.7188462495534423,COC(=O)C=C,1
1291,0.3816539196956134,0.0326481962920484,0.7038691215554547,0.3145514240645788,0.521665951856624,CCCCCCCCOCCCCCCCC,1
1862,0.528635837174531,0.0497331167635131,0.7862437289998444,0.3895386611807688,0.7264108024410071,COc1cccc(N)c1,0
1941,0.5607922142892345,0.0530272381298439,0.8705696657043608,0.9946951717636046,0.7745977194870376,Cc1c(C#N)c(NCCCOCCOc2ccccc2)[n]c(NCCO)c1/N=N/c1ccc(cc1C#N)[N+]([O-])=O,0
422,0.3811216209003678,0.0556275759952732,0.8871755730049431,0.6919976883764253,0.9511528570180684,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1ccccc1,0
1178,0.3843659848379608,0.0352713777135972,0.8175639355822415,0.8442401028336421,0.7500543504319181,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
854,0.3849831310403271,0.043666310350628,0.8514095990119381,0.8444038852926452,0.7562448583853613,CC1C=CCC2C1C(=O)OC2=O,0
774,0.5327352307562356,0.0419405370963043,0.8619494170631514,0.844238892985083,0.9513369080294533,CC1(C)CC(=O)CC(C)(C1)C#N,0
1860,0.5303036726759851,0.0552931662837761,0.8916039417386423,0.6919668369456071,0.7690834797500886,COc1ccc2[n]ccc(C(O)C3CC4CCN3CC4C=C)c2c1,1
2314,0.9947544167644776,0.0867715316103975,0.7898253848380924,0.9951027980750712,0.7232047319159195,FC(F)CNCc1ccc(Cl)[n]c1,0
81,0.5290506527545507,0.0208152060124097,0.5360455779840384,0.1649084654513777,0.5200174767855145,C1CN1,0
151,0.5302511327763209,0.0481721277301861,0.7632499989519741,0.2441834355389661,0.7217796366011149,C=Cc1cc[n]cc1,0
2306,0.9963644213047632,0.024228908176752,0.9454955271610976,0.9965918382691143,0.9751460239746508,FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F,0
54,0.0478203210196661,0.0479785999913466,0.8138195970297138,0.1181762723951009,0.7409603755703906,C/C=C1\CC2CC\1C=C2,0
756,0.3842542083072313,0.0406357986093908,0.703869121555455,0.8442392370859262,0.7179531006895385,CC/C=C/CCOC(C)=O,1
2380,0.5309293039100451,0.2046325612699491,0.7147274373120511,0.8440064259646036,0.7390772886426099,NC(=N)S(O)=O,1
1421,0.5348364501634046,0.2094250174261336,0.8770715073139657,0.846796164111564,0.9576846623219352,CCN(CC)c1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3cc(ccc3S(O)(=O)=O)S(O)(=O)=O)[n]c([n]2)N(CC)CC)S(O)(=O)=O)[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]1,0
1281,0.2765222755505192,0.0863611279194295,0.6797461866305619,0.0895703327357705,0.5174982171112961,CCCCCCCCCl,1
2082,0.5446784735867491,0.0535789272565199,0.8577365190211927,0.844733247172188,0.7605258289813442,Cc1cc2=NC(=O)N=c2cc1NNC1C(=O)NC(=O)NC1=O,0
1153,0.0332308978239623,0.0333408877241434,0.6991089279854041,0.0898133096401755,0.5205821703645551,CCCCCCCCCCCCCC,1
2395,0.5302724293591532,0.0461913111639863,0.7840535964297177,0.8442394434376377,0.740838699690153,NC(=O)c1ccc[n]c1,1
3030,0.5295938358024199,0.0557032701057593,0.9208462596386012,0.8444053026691305,0.782310618835864,Oc1ccc(O)c2c1C(=O)c1c(c(ccc1NCCNCCO)NCCNCCO)C2=O,0
598,0.381657638571995,0.2063439292761008,0.714727437312051,0.3146293212173384,0.7180361961384486,CC(C)COC(S)=S,1
2773,0.5295292624473329,0.0413653828446556,0.8822402440207003,0.8444057788470831,0.7603395843647693,OC(=O)C1/C(=C\CO)/OC2CC(=O)N21,0
2316,0.995569253429578,0.0349678218501466,0.8941265638345789,0.9958590515733544,0.9818176633165174,FC1CC(F)(F)C(F)(F)C1(F)F,0
1930,0.5317789772368644,0.0417816647923536,0.8102092561173374,0.3896838303643937,0.7514238036608144,Cc1[n]c(N)c(CN)c[n]1,0
471,0.3811197483898256,0.0934356464228248,0.8229284651304061,0.6919597261499113,0.97193561082925,CC(C)(O)C(Cl)(Cl)Cl,0
1967,0.2765394337032281,0.2049601396476996,0.8396751920422896,0.122379733596172,0.7718657451369566,Cc1c[s]c2c(Cl)cccc21,0
2842,0.3845802014935597,0.0516154444291835,0.8300115097161912,0.8444079362389698,0.7615788712177642,OC(=O)c1ccccc1C(O)=O,1
1882,0.5381170671980504,0.2085044103845418,0.8859264318098894,0.994853853933821,0.9556214557914936,CS(=O)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O,0
813,0.383487236319711,0.0481692211155276,0.9256341363851556,0.8444033122154084,0.9527439251128332,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O,1
2603,0.3973030863954712,0.0884244762436564,0.8381310411793974,0.844404026082245,0.758648600319494,O=C(OOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl,0
1224,0.3834371021582279,0.3191031275865425,0.8603728689147558,0.3161498902370715,0.9502004853496582,CCCCCCCCCCCCCCCCCCOP1OCC2(COP(OC2)OCCCCCCCCCCCCCCCCCC)CO1,1
2359,0.532982469855678,0.0548442538779783,0.8771798042610204,0.8444046586838827,0.7755337985985261,N#Cc1cc(ccc1)C1NC(=O)C2C=1C(=O)N=C2c1cc(ccc1)C#N,0
2217,0.3817152925805049,0.091965428448044,0.9508383084144778,0.3145020332616891,0.9830113728242084,ClC1(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C(Cl)=C2Cl,0
2184,0.5317698480280533,0.0519502683132542,0.8211267713757561,0.3895493460710838,0.7520953732009454,Cc1ccccc1N/C(/N)=N/c1ccccc1C,0
2209,0.2784655175757051,0.0935613736347809,0.7147274373120511,0.0723680953621616,0.7590268504862039,ClC(Cl)=C(Cl)Cl,0
1459,0.5334203981870576,0.201947691245138,0.8245102828525939,0.2475722742832214,0.7316857569632601,CCNc1[n]c(NC(C)C)[n]c([n]1)SC,0
1135,0.5302422973675038,0.0333926393469505,0.7934905146897346,0.8444061465473744,0.94974617714236,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,1
1217,0.5290339136726714,0.0353271771966648,0.8185559525608127,0.8442401667433057,0.75271751205145,CCCCCCCCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO,0
2005,0.3834894955270469,0.2021968437020613,0.8766710803501261,0.8444036135011486,0.776814384817296,Cc1cc(Cl)cc2S/C(=C3\Sc4cc(Cl)cc(C)c4C\3=O)/C(=O)c12,0
1241,0.3846240861252381,0.0519296771710932,0.8402742656378813,0.8444049963076012,0.7617713104463267,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,0
2856,0.3847677586886333,0.0345261144707561,0.870855750152887,0.8444057974361285,0.7557653767484545,OC(CO)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O,1
1540,0.529523512106925,0.2016914166414548,0.7773832130211165,0.844238710096576,0.7385405253200454,CCSC(=O)N(CCC)CCC,0
2775,0.3852789871627724,0.0404111357876622,0.8587536957979198,0.8447401136625154,0.7618779547481632,OC(=O)C1CC(C(C1C(O)=O)C(O)=O)C(O)=O,0
1925,0.9947553062253762,0.0909077357969769,0.8915625926806943,0.9951037768992343,0.7774269123913953,C[n]1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c([n]1)C(F)F,0
3077,0.5296892721120408,0.204744425670573,0.7990895676069828,0.1667632371524399,0.7213881854834668,S=C(NC1CCCCC1)NC1CCCCC1,0
1334,0.5295139667592625,0.029494696160368,0.7508222412764074,0.0945527513752211,0.7161037268672149,CCCCN(CCCC)CCCC,0
2037,0.3811211702997177,0.0536917999547647,0.8783419065757776,0.6919974716799382,0.9511498258518524,Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1104,0.3856448245904413,0.2078737195870591,0.7656179873383572,0.8451987274555428,0.9544671428395394,CCCCCCCC/C=C/CCCCCCCC(=O)OCCS(O)(=O)=O,1
525,0.0929539281521789,0.2247511937725725,0.6189721174939861,0.0913863179131274,0.7133708240361367,CC(C)Br,1
2803,0.3842337577341266,0.2006382568999044,0.6603220506568478,0.8442420935730286,0.7179396955436564,OC(=O)CS,1
2097,0.0579481325422945,0.0581399332377755,0.8550842703350799,0.1261305958910091,0.7717659045021644,Cc1ccc(C)c2ccccc12,0
2128,0.3848582079612161,0.3213909333031977,0.8486564372505583,0.8439873311796637,0.9524610836781602,Cc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
866,0.5292130440902683,0.0400872620846219,0.8476328331512085,0.8447352202857918,0.7412934015122944,CC1CC(CC2CC(C)C(CC2)NC(CC(=O)OCC)C(=O)OCC)CCC1NC(CC(=O)OCC)C(=O)OCC,0
1441,0.5607810108991926,0.0870525724785524,0.8342215642747943,0.9946947006142906,0.7520878958824305,CCN(CCOc1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
169,0.5297673978489024,0.0426518421926029,0.7496570458999755,0.8442389301084188,0.7394863457804716,CC(=C)C(=O)NCCCN(C)C,1
359,0.3832854415536872,0.0359485525163337,0.7412843120626681,0.8443210075094445,0.9495170672233672,CC(C)(C)C=O,1
108,0.3842546439587178,0.0455099728815409,0.8605992853849314,0.8442392933668086,0.7558895608945216,C=CC(=O)OC1C=CC2C1C1CC2CC1,0
3191,0.383356322821522,0.0414750025373259,0.6464770402217779,0.3175495202700567,0.5441273779819337,c1ccco1,0
1892,0.5295166456439979,0.2019639197546253,0.8653379224281361,0.8442389957905256,0.9520846123853334,CSc1ccc(cc1)C(=O)C(C)(C)N1CCOCC1,0
2273,0.276721618901198,0.0872421600979578,0.8299067661050433,0.1281966389678506,0.7484997459648963,Clc1ccc(cc1)C(Cl)c1ccccc1,0
579,0.5290323586638861,0.0349213072853375,0.7595685888601197,0.8442390962523956,0.7190056247605854,CC(C)CCCCCC(=O)NCC(CCCC)CC,1
3155,0.5290270249837254,0.0572598889986679,0.8431577369773735,0.1656810379280624,0.754313907954524,c1c(ccc2ccccc21)Nc1ccccc1,0
1737,0.3818454474556167,0.0326330888195789,0.7707046681041194,0.6919803269366246,0.949737475902114,COC(C)(C)CCO,0
2158,0.0539225793197652,0.0541010559636527,0.8482724601314924,0.1282139915402928,0.7668016763377785,Cc1cccc(C(C)c2ccccc2)c1C,0
1595,0.5299860901737543,0.0256970983747953,0.714727437312051,0.1646366671274771,0.714641919684632,CN(C)CCCNCCCN(C)C,0
428,0.3834376842297069,0.3191016992561685,0.8800016707460988,0.3161842343314465,0.9520971506906428,CC(C)(C)c1cc(ccc1OP1OCC2(COP(Oc3ccc(cc3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C,0
2826,0.3842353069985678,0.087015385461582,0.7990895676069827,0.8442423011949651,0.7409308013048537,OC(=O)c1ccc(Cl)cc1,0
2295,0.9947546066567576,0.0899452033951497,0.7147274373120511,0.9950959106741468,0.9492832493463867,FC(F)(Cl)Cl,0
79,0.5312573021573068,0.0320022355886895,0.8107832276726251,0.2428104476090361,0.7404761783754958,C1CCN2CCCCCC2=N1,0
1138,0.3842928926122417,0.0330214725598708,0.7209682985697514,0.8442392042886244,0.7188245399017781,CCCCCCCCCCCC(=O)OC,1
370,0.3850024299442998,0.0405711619806372,0.8032562191434883,0.844569727494008,0.9501689341823436,CC(C)(C)CC(C)CC(=O)OC(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C,0
1895,0.5303126151649913,0.0411543664224467,0.9212606076488792,0.0932663249606512,0.97226412516642,C[N+](C)(C)C12CC3CC(C1)CC(C2)C3,0
2106,0.5288103651799481,0.0510989228738566,0.8025770095358823,0.3897101726683111,0.7510724973590696,Cc1ccc(N)cc1N,0
2270,0.2772588894760144,0.0900962690805238,0.8283739295197313,0.1163138017121491,0.769581985909391,Clc1ccc(Cl)c(Cl)c1Cl,0
707,0.5291255769110581,0.0504309566688481,0.809007483016852,0.6919663117984027,0.746928796767433,CC(NC)C(O)c1ccccc1,1
749,0.5327346532107877,0.0422088938287366,0.6439471700538358,0.6957018521974156,0.5321245356134451,CC/C=C/C#N,1
1690,0.3846570353412715,0.0406982069786518,0.7367048952857865,0.8444032894553337,0.7197164583637558,COC(=O)/C=C/C(=O)OC,1
2393,0.5286447898755546,0.0877733096501021,0.8315304356468205,0.8442394894902912,0.7678810565641385,NC(=O)c1c(Cl)cccc1Cl,0
2495,0.5302801840432094,0.0447413780680339,0.7508222412764073,0.3895384149752078,0.7209092310151618,Nc1c[n]ccc1,0
1776,0.3849080649008516,0.3213906770976516,0.8557055422430175,0.8439871357270474,0.9524491659868825,COP(=O)(O/C(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl)OC,0
47,0.3842838715266561,0.0448219554723182,0.8244872334025009,0.8442393459883462,0.9497461277986384,C/C(=C\C(C)C)/C(C)OC(C)(C)COC(=O)C1CC1,0
2902,0.529526090800386,0.0247409408694921,0.7754777576678527,0.8442392538964787,0.7385563594867252,OCCCN1CCOC1=O,0
1641,0.5303062522180411,0.0463564194096346,0.8212566129861529,0.2440062568992792,0.7472893059921495,CN1CCCC1c1c[n]ccc1,1
1644,0.530320904068283,0.0211147361017368,0.7790597950743547,0.8442387487431722,0.7469779235348839,CN1CCN(C)C1=O,0
58,0.0405487733311518,0.0406829844365773,0.8753587632907883,0.0377727229071438,0.7235244954959283,C1C2CC3CC1CC(C2)C3,0
72,0.5302859232903319,0.2058892212597982,0.8178564197700546,0.2424407673829142,0.7550541468210272,C1CCCCC1NSc1[n]c2ccccc2[s]1,0
1239,0.531793454131054,0.0333857226802442,0.7580800336235671,0.9946735419068784,0.9495130709776348,CCCCCCCCCCCCCC[N+](C)(C)[O-],1
2740,0.5333828092084798,0.0316682460295079,0.887549180042319,0.8445719348848728,0.7842087017335925,O=c1[n](CC2CO2)c(=O)[n](CC2CO2)c(=O)[n]1CC1CO1,0
761,0.3816542678762062,0.0549609067182889,0.906565886125334,0.3145522425637023,0.9549924057459408,CC1(C)C(C)C(C)(C)c2cc3COCC(C)c3cc12,0
959,0.2777191597531518,0.0890730940543628,0.8055595864891834,0.0895423984980698,0.7453983325382522,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,0
1073,0.3849992736356027,0.0339452625012117,0.7842505896647199,0.8445691000000859,0.7208720031688911,CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC,1
2686,0.5305258053678266,0.0884966321191287,0.8106271764023886,0.8444719983336306,0.751092423767468,O=C=Nc1cc(Cl)c(Cl)cc1,0
1931,0.5328291518055663,0.0437154318388724,0.8102092561173377,0.6957018644182016,0.7514625810622028,Cc1[n]cc(C#N)c(N)[n]1,0