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

,BCUTi-1h,BCUTp-1h,SpDiam_A,BCUTs-1h,BCUTd-1h,smiles,Class
2084,0.5295841414462932,0.056796209720963664,0.941122868409518,0.8442400945828727,0.9538177442923756,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(CCC(C)C)CC,0
1461,0.5290246497438917,0.057102736634638884,0.8465059614136292,0.16513583016479902,0.7656187413861442,CCNc1cccc2ccccc21,0
64,0.04359662687762733,0.043740925977338085,0.714727437312051,0.11950618184896447,0.5366336976874069,"C1CC=CCCC=CCCC=C1 |c:2,6,10|",0
2451,0.5466037660544982,0.012732047846073347,0.6903736904571112,0.844238895133687,0.7188092920536299,NNC(=O)NN,1
1825,0.3833171658916217,0.052108313021846986,0.8510711668257224,0.8442388209466087,0.7578658874572897,COc1cc2CCCC(=O)c2cc1,0
1521,0.38217944566120243,0.32959079540326935,0.7773832130211159,0.31492015782576366,0.9522195428062948,CCOP(S)(=S)OCC,0
180,0.38425290902978704,0.042633618296902376,0.7447345932884528,0.8442390792847505,0.7394768447066541,CC(=C)C(=O)OCC=C,1
91,0.3828973158866673,0.04303110200583227,0.8711704075176006,0.3157282873109223,0.9501961812612055,C1OC(OCC21COC(OC2)C1CC=CCC1)C1CC=CCC1,1
1648,0.5327971619334244,0.08779693304282443,0.8862834991423677,0.6957030630568856,0.7724433397441423,CN1CCN(CCCOc2cc3[n]cc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1,0
472,0.3811186024485145,0.04050511391625328,0.7412843120626681,0.6919597461471978,0.9495170672233672,CC(C)(O)C=C,0
1746,0.5297238160791582,0.04170163222935924,0.8887445220113731,0.8444070499791654,0.9523795531933911,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
2555,0.538110635426166,0.05020484729963609,0.8354260897874758,0.9948527946864063,0.7578144314138742,Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
2654,0.5290419813355847,0.05821816934219587,0.8936535599160926,0.844403708107107,0.7775961362098971,O=C1NC(=O)c2cccc3cccc1c32,1
2004,0.38349015485345594,0.2021983897565796,0.886222282016387,0.8444036697553103,0.7801629670224384,Cc1cc(Cl)cc2S/C(=C3\Sc4c(C\3=O)c(C)c(Cl)cc4Cl)/C(=O)c12,0
2497,0.5286358052636948,0.08849324501737582,0.8025770095358823,0.38953827088840143,0.7510724973590708,Nc1cc(Cl)c(Cl)cc1,0
2977,0.3843391736080828,0.22539147844642937,0.9554409284799221,0.8442401153733508,0.953855669845254,Oc1c(Br)c2Oc3c(cc(Br)c(O)c3Br)C3(OC(=O)c4c3c(Cl)c(Cl)c(Cl)c4Cl)c2cc1Br,0
1774,0.5289468059125477,0.32301049722861636,0.799089567606983,0.8443191211808223,0.9524458315468559,COP(=O)(NC(C)=O)SC,1
2003,0.5286358568622318,0.08703898309480573,0.824527572575494,0.3895370624374557,0.7635484990364546,Cc1cc(Cl)c(N)c(C)c1,0
2640,0.5303043145293418,0.054916929366549905,0.9000930539403068,0.8444038170802881,0.768482932572318,O=C1CN2C3CC1CC2CC(C3)OC(=O)c1c[nH]c2ccccc12,0
1508,0.5607839320164576,0.08704922052022634,0.8491191786787984,0.9946949024844571,0.7534449120243253,CCOCCOC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CC)CC,0
2484,0.9944493531172931,0.209117645949626,0.9139504630573198,0.9948551315327718,0.9571433656159335,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
794,0.38428571636075626,0.03659484248863104,0.8213661929830652,0.8442391603146253,0.9509119214367554,CC1(C)COC(=O)C1O,1
1864,0.3818000447428047,0.05703552946699386,0.8451190867984817,0.3150862209591575,0.7656153756493514,COc1cccc2ccccc21,0
2220,0.2784419001748182,0.09215275956201024,0.9356969774444139,0.07186185681403892,0.9830045409505208,ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl,0
894,0.3844712756740307,0.02870897666769462,0.8125673404856333,0.8442393292721475,0.7216293114458233,CC1OC(CC(C)O1)OC(C)=O,1
3034,0.38130023395486967,0.05390957965952098,0.827749237403418,0.6921576318289625,0.7426186356494728,Oc1ccc(cc1)-c1ccc(O)cc1,0
1199,0.03603871669864267,0.03615800010992187,0.7108120856272898,0.08983705849225823,0.5250157035572471,CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,0
557,0.5302543951526602,0.04870004270954098,0.8578294468364618,0.844239576615549,0.7702335826978544,CC(C)C1OCc2c(OC(C)=O)c(C)[n]cc2CO1,0
1127,0.032472908066982775,0.03258038912078437,0.6903736904571112,0.08980882987699909,0.5190842506542316,CCCCCCCCCCC,1
2162,0.38558648688809516,0.3216243372099749,0.8737664218487112,0.8441514775447001,0.952838695093315,Cc1cccc(C)c1OP(=O)(Oc1cc(ccc1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C,0
3035,0.381120831201633,0.053798372122259575,0.8218002470675331,0.6919974888905921,0.7425331526653628,Oc1ccc(cc1)-c1ccccc1,0
792,0.037750295544211054,0.037875244056309154,0.799089567606983,0.09103700489313785,0.9497386105545298,CC1(C)CCCCC1,0
3139,0.5380983749051507,0.049790166884947695,0.8142223601261476,0.9948527154327409,0.742173839281851,[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,0
1749,0.3842828580098385,0.009992576546100196,0.5782266431315041,0.8443213874716773,0.5025861449550919,COC=O,1
1438,0.9970196549106647,0.2078617205644635,0.9524495308354705,0.9972110825789415,0.9932762075801675,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
381,0.5290240001435698,0.032292406180261746,0.7547488632744727,0.6919803077920338,0.9495113134354192,CC(C)(C)NCCO,0
2117,0.9952322938094995,0.05166778310975034,0.8247940899966493,0.9955197960193027,0.9506997845701668,Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F,0
3090,0.5315777626069411,0.20066435654848763,0.8142774841480539,0.2425347004084156,0.7550084067586456,Sc1[nH]c2ccccc2[n]1,0
1956,0.5381010439684135,0.052864206451152695,0.890997495658716,0.9948531028395708,0.9507432597985654,Cc1c(cc(c(OC)c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,0
1679,0.9966932090009353,0.20785539902480443,0.9446836828053655,0.9969038012001421,0.9923269127206709,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
289,0.5290342046506709,0.04944810210911571,0.7773832130211165,0.8442390138480331,0.7229820367401687,CC(=O)Nc1ccccc1,1
1849,0.5286376196476716,0.05587281415450773,0.9140226344888392,0.8444042682544899,0.7810374744505556,COc1ccc(cc1)Oc1cc(O)c2c(C(=O)c3ccccc3C2=O)c1N,0
1843,0.3827299458766875,0.050453429000812344,0.8142223601261473,0.3159044200771006,0.7400629666285128,COc1ccc(cc1)C(OC)OC,1
2417,0.5288245068819695,0.033843735080457904,0.7838869961866185,0.3896237120994135,0.7363280356153419,NC1CCCCC1N,1
1744,0.5290322790207371,0.03878998608182943,0.7476680037448915,0.8442389701842572,0.718983386109953,COC(CNC(=O)C=C)OC,0
968,0.3832857214086691,0.04380253972080361,0.7297649316130724,0.8443211574263774,0.7227097987878569,CCC/C=C(/CC)\C=O,1
1230,0.3842777998209983,0.053942613698196196,0.8849420264756079,0.8442399953317354,0.9511576142547524,CCCCCCCCCCCCCCCCOC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
2278,0.5290270955852394,0.08775868929981173,0.8329658638657343,0.16557566763882173,0.7634915069681083,Clc1cccc(Cl)c1Nc1ccccc1,0
1371,0.38189443564721826,0.04967030479277651,0.8112737051221689,0.3148880757105187,0.7513429150180987,CCCCOc1ccccc1OCCCC,0
2831,0.3847700118892794,0.04436496149922531,0.7919275391936172,0.8444078932509567,0.7442822097110031,OC(=O)c1ccc(o1)C(O)=O,1
687,0.3811144320763149,0.03682869219715479,0.7809613875607911,0.6919805751662662,0.7367326838803073,CC(CO)C1CCCCCCCCCCC1,1
1305,0.02998535486087328,0.5960499956016998,0.6603220506568479,0.08956864862574934,0.5146261173731113,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
2804,0.3845783686059443,0.21647570457348297,0.714727437312051,0.844407692056016,0.7183245568292197,OC(=O)CSSCC(O)=O,0
2536,0.5288091262380883,0.049862765232734696,0.7755101766658687,0.3897072803211007,0.7226892769871818,Nc1ccc(N)cc1,0
2525,0.5290925828266757,0.051699973963885815,0.799089567606983,0.6919666496791481,0.7396613550838601,Nc1ccc(CCNCC(O)c2ccccc2)cc1,0
189,0.5295145857043235,0.04258106654330107,0.7581748344525457,0.8442391961757152,0.7394892061693857,CC(=C)C(=O)OCCN(CC)CC,1
2058,0.5290364231056555,0.05068734156510124,0.798120891971273,0.8442392818371605,0.7269435912337657,Cc1cc(ccc1)NC(=O)OC,1
1620,0.5300936912712535,0.021342196167036476,0.7447345932884528,0.11141701848070348,0.7157778808811182,CN(CCN(C)C)CCN(C)C,0
1532,0.38165914459111905,0.04932857162332499,0.7679607448629481,0.3146348681198381,0.7217549317837708,CCOc1ccccc1,1
3021,0.3811204102175827,0.22477033064472335,0.7755101766658687,0.6919972649927283,0.7226892769871818,Oc1ccc(Br)cc1,0
1859,0.5296180334781693,0.05339387414532959,0.9518509806936286,0.6919667710596591,0.953744355520322,COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,0
882,0.3832938253134821,0.05005231057934689,0.8542466869103152,0.844239056204976,0.9509909115998235,CC1CCCC(C)(C)C=1/C=C/C(C)=O,1
817,0.3816582875738206,0.05527962364272959,0.9707056126032721,0.6924466598015938,0.9741251958541447,CC12CCC3C(C1C1CC1C2(O)C#CCO)C1CC1C1(O)CC(O)CCC13C,0
2120,0.38329354092250645,0.05160721668238677,0.799089567606983,0.8442388955497586,0.7409308013048543,Cc1ccc(cc1)C(C)=O,1
109,0.38503362109222294,0.040026887397780875,0.8274701742865705,0.8445689364235067,0.9501939327991675,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,0
2103,0.27673484926325065,0.08774183396801127,0.8025770095358823,0.1181356853300182,0.7510724973590696,Cc1ccc(Cl)cc1Cl,0
2928,0.3812907261240053,0.20166675442515697,0.6603220506568479,0.6921392866229593,0.5146261173731113,OCCSCCO,0
3048,0.38425496417269933,0.08702976774052035,0.8192404277822304,0.8442424707997724,0.7516018825217341,Oc1ccc(cc1Cl)C(O)=O,0
704,0.5286343642631022,0.050425415489118774,0.8043809153280223,0.6919663095378157,0.7467594255110143,CC(N)C(O)c1ccccc1,0
1952,0.5327437818419809,0.20495027300297014,0.8255370938562793,0.8442393681882951,0.7726511612861896,Cc1c([s]c(N)c1C#N)C(=O)OC,0
2579,0.38461541687896483,0.22493124861661573,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,1
399,0.5383851892850329,0.05391747464804697,0.9098166933033947,0.9950121744294589,0.9507787557035029,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
2293,0.9948570105784706,0.09047021612477729,0.8229284651304061,0.9951947510152026,0.97193561082925,FC(F)(Cl)C(F)(Cl)Cl,0
3013,0.38605773293068246,0.2081942458087062,0.8807003227707829,0.8454685803647142,0.9560246143396295,Oc1cc2ccc(cc2cc1S(O)(=O)=O)S(O)(=O)=O,0
1960,0.5533079668416616,0.04118096426461598,0.7103878615003509,0.24693459628711398,0.7209332760645926,Cc1c[nH][n]c1,0
1076,0.3832932579292505,0.032629280965000174,0.7009941500159825,0.8442388134798529,0.7179525296618866,CCCCCCC(C)=O,1
1650,0.5296159727310039,0.02102463942580929,0.7508222412764073,0.3145504700731563,0.7152030705211436,CN1CCOCC1,1
2230,0.27652185063025714,0.22473894170047293,0.6189721174939864,0.03422103913248384,0.5076207192431794,ClCCCBr,0
721,0.5286329805066785,0.025792816502202942,0.6603220506568478,0.6919661404046248,0.7142801443688659,CC(O)CN,1
244,0.5292228686731972,0.05513907019320591,0.8549796593889599,0.8447334038710732,0.7535928514348541,CC(=O)CC(=O)Nc1ccc(cc1C)-c1cc(C)c(cc1)NC(=O)CC(C)=O,0
2984,0.38112131624475465,0.08773683600470777,0.8090074830168518,0.691997182934171,0.7630870132144979,Oc1c(Cl)cccc1Cl,0
2570,0.5286357235490464,0.08702495818969214,0.7838869961866185,0.3895375619901442,0.7506133532833198,Nc1ccccc1Cl,0
2742,0.5341302402834369,0.08517656447590072,0.8627523362794598,0.8445709260850724,0.7837942662269795,O=c1[n](Cl)c(=O)[n](Cl)c(=O)[n]1Cl,0
2547,0.5320791496910675,0.20787499316011193,0.8470375039289094,0.8451377103767013,0.955840810219553,Nc1ccc(cc1)S(=O)(=O)Nc1[n]ccc[n]1,0
2709,0.38361186791553736,0.04298070288392286,0.7319513482760182,0.8443211217768274,0.7218031548308174,O=Cc1ccco1,1
2297,0.9952314685584351,0.09001102513165377,0.7773832130211163,0.9955181429993556,0.9506679021275812,FC(F)(F)C(Cl)Cl,0
502,0.5607815478988134,0.20474784477248897,0.714727437312051,0.3895404155659301,0.7181873329757136,CC(C)/N=N/C(N)=S,0
2840,0.38423473810154096,0.05034729023027329,0.7840535964297177,0.8442422729774821,0.740838699690153,OC(=O)c1ccccc1,1
2606,0.9944445111933207,0.052823504834183244,0.834234945949116,0.9948490222702326,0.7500994094172589,O=C(c1ccc(F)cc1)c1ccc(F)cc1,0
850,0.38328590647226557,0.043477529485837496,0.9225806567269178,0.844321195209278,0.9520815962295412,CC1C2CC(CC1C=O)C2(C)C,0
458,0.38129235426032126,0.03473464313044444,0.7632499989519741,0.6921394873298191,0.9497363567325201,CC(C)(CO)CO,0
2352,0.5327350912198585,0.08777921884509271,0.8177359608420409,0.6957017677054981,0.7634437551945222,N#Cc1c(Cl)cccc1Cl,0
1303,0.38111372810362987,0.03082088626753493,0.6716240987153574,0.6919802880989787,0.5163127876366326,CCCCCCCO,1
1046,0.3842362200020304,0.04340585344576725,0.712286280751587,0.8442425821416699,0.717957729256402,CCCCC/C=C/C/C=C/CCCCCCCC(O)=O,1
2679,0.5305491562015683,0.05473977229208393,0.8668313084563399,0.8444043976367843,0.7672980226864329,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21,0
682,0.3816581165689219,0.0866166746666645,0.7412843120626684,0.3144421742908482,0.717711553631657,CC(CCl)OC(C)CCl,0
1341,0.5292086354101562,0.036520929248510636,0.8603427368612655,0.1645867249497359,0.9512067025986718,CCCCNC1CC(C)(C)NC(C)(C)C1,0
2578,0.38461541687896483,0.22493124861661573,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,0
1601,0.5297180829962631,0.050182793649538815,0.7773832130211165,0.12811580045038942,0.7224972492255087,CN(C)Cc1ccccc1,0
1607,0.529720806958458,0.05072520909378314,0.8177359608420413,0.8442423742759435,0.7433822625585251,CN(C)c1cc(ccc1)C(O)=O,0
1313,0.3817281672593773,0.030119206037249657,0.6857759541504093,0.6919803963073115,0.5183852403499001,CCCCCCOCCO,1
3072,0.3813005034532506,0.052576296237230535,0.8268824852955345,0.6921576300914588,0.7526350878163443,Oc1ccccc1Cc1ccccc1O,0
962,0.528634154658528,0.0324217605749359,0.7573129646212715,0.6919662190300379,0.7363217402314922,CCC(N)C(O)CCCC,1
1186,0.38171193199641573,0.034652180366820384,0.7532516864343913,0.31456317930872313,0.7165286345766957,CCCCCCCCCCCCCCCCCCC1CO1,1
1997,0.3856187909425248,0.04761941050320945,0.8198423291389122,0.844241046865893,0.9495179712687033,Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1,0
1812,0.5286343543373859,0.05065659824228852,0.8073232647111367,0.38943527198124817,0.7400834077930211,COc1cc(ccc1)C(C)N,0
378,0.530547482977572,0.05526254196935737,0.8720728890188892,0.8447367084207549,0.949527202618847,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2[n]1,0
1615,0.5297202684118063,0.049460576784226884,0.7840535964297177,0.12840540494626032,0.7392793567882662,CN(C)c1ccccc1,0
2558,0.5286365076259663,0.2079060114920933,0.8797038803772862,0.8451423043973969,0.9556788761915516,Nc1ccc2ccccc2c1S(O)(=O)=O,0
741,0.3814817239408894,0.05531076495514475,0.8943767173207476,0.6923187713795471,0.9534914334933254,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,0
39,0.38307774342427114,0.05607445896213842,0.8846567475225268,0.31596934739223026,0.7608574424127942,C(Oc1ccc(cc1)C(C(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)C1CO1,0
714,0.38111698053788157,0.0483975769921724,0.8482354955510172,0.6919665278437925,0.9521946715539686,CC(O)C(C)(C)/C=C/C1CC=C(C)C1(C)C,0
3107,0.9955806438207335,0.08758135237352155,0.8683097338345807,0.9959680982257286,0.9533446546098313,[O-][N+](=O)c1cc(Cl)c(cc1Cl)OC(F)(F)C(F)C(F)(F)F,0
2439,0.5292073072620131,0.02039613268672924,0.6603220506568479,0.38964335329612065,0.5146261173731113,NCCNCCN,0
78,0.051486326337324195,0.051656739304334676,0.8229284651304061,0.125481321116531,0.7513404457253737,C1CCCc2ccccc21,0
2728,0.3848150751513617,0.2094589262469877,0.817735960842041,0.8451370571495544,0.9556159696874742,O=S(=O)(Cl)c1ccccc1,1
226,0.3836526109352154,0.052610214537353206,0.8537441914102804,0.8444040744054713,0.7643484268073101,CC(=O)C(=Cc1cc(OC)c(OC)c(c1)OC)C(C)=O,0
2935,0.5302507229670477,0.20491025151491526,0.7319513482760182,0.6919803008769652,0.7217676972966816,OCc1c[n]c[s]1,0
1718,0.38466313938152386,0.08973120894533393,0.8866888232184723,0.8444037164283436,0.7847953321508112,COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC,0
1715,0.3851854783657256,0.018952778639474255,0.7038691215554551,0.844239341382742,0.7188203537077601,COC(=O)OCC,1
178,0.3842537199447884,0.04264089667530102,0.7672073578646894,0.8442392228779712,0.7394950767952236,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
1951,0.3813027243419236,0.050949346670828954,0.8090074830168518,0.6921576170318338,0.7630870132144979,Cc1c(O)cccc1O,0
2530,0.5286356841752688,0.08701224608413644,0.7755101766658687,0.38953823007276356,0.7226892769871818,Nc1ccc(Cl)cc1,0
1250,0.38165463359115037,0.034665067435476926,0.7095162695810338,0.3145522526866469,0.5239683405887187,CCCCCCCCCCCCOCCCCCCCCCCCC,1
1448,0.5290263384489036,0.20473899951416719,0.7364623447481934,0.314579945542685,0.7199328125119859,CCNC(=S)OC(C)C,0
1181,0.38463247797344247,0.03734032846150609,0.7452943660521169,0.8444051460906148,0.719264480976868,CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC,1
511,0.3832938247540181,0.04736168200623614,0.7412843120626681,0.8442390644305455,0.7221423279963932,CC(C)=CCC/C(/C)=C/C=C/C(C)=O,1
2816,0.3842358794915679,0.08849997494343675,0.81924042778223,0.8442423294175196,0.7516018825217345,OC(=O)c1cc(Cl)c(Cl)cc1,0
2102,0.27653886222273805,0.08701428385650911,0.7755101766658687,0.12191112438964649,0.7226892769871818,Cc1ccc(Cl)cc1,0
1060,0.38462209154499716,0.051858114964089874,0.8424134547222594,0.8444046303912849,0.7617819784929014,CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC)CCC,1
413,0.3813033028294357,0.05703556703419266,0.9042438212319056,0.6921587611872281,0.951829199504399,CC(C)(C)c1cc(cc(-c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)c1O)C(C)(C)C,0
2283,0.27653873256744754,0.08701042222079097,0.7508222412764073,0.12806877524750052,0.7209092310151618,Clc1ccccc1,0
1160,0.3811155044905332,0.03660594365014902,0.7481338239621288,0.691981063634161,0.7161003352232009,CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC,1
793,0.38171311010486964,0.03198436149588002,0.7426964346757227,0.3145381685943237,0.949849795446378,CC1(C)CO1,1
3003,0.38130324502292856,0.08702327264077797,0.8025770095358823,0.6921576813798946,0.7510724973590708,Oc1cc(O)c(Cl)cc1,0
1853,0.5292041850744131,0.052157102606343264,0.8373894764959265,0.8444041144195753,0.7520623158964345,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
2968,0.3856011175167864,0.20790666224038062,0.9096168210218151,0.8452663765927073,0.9556515407495507,OS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O,0
985,0.3832854493755158,0.03290300411972846,0.7038691215554549,0.8443210398049945,0.7152286607670236,CCCC(C)C=O,1
2521,0.5286366928112578,0.20790502281275647,0.872831962920222,0.84514263711181,0.9556196535558854,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
859,0.545635305471559,0.04951087403988613,0.8275403776743891,0.8442388662422071,0.7487331700006525,CC1CC(=O)N(N=1)c1ccccc1,0
949,0.3849838503308254,0.040123032461159336,0.8274701742865709,0.8445685280675317,0.9501939327991671,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,0
69,0.5303052510286315,0.2058934775187945,0.8517644891421648,0.24244141552891604,0.7551955181095287,C1CCCCC1N(Sc1[n]c2ccccc2[s]1)C1CCCCC1,0
2659,0.5290343977262562,0.05785443098694093,0.870854681250677,0.8442389647974773,0.7763915680255763,O=C1Nc2cccc3cccc1c32,0
1739,0.3818006321063141,0.0392383463508148,0.6603220506568478,0.31512177834959887,0.7179396955436558,COC(C)=C,0
1256,0.03639663437140195,0.3235603236391193,0.7580713458347417,0.09010399399674449,0.7161176088933696,CCCCCCCCCCCCSP(SCCCCCCCCCCCC)SCCCCCCCCCCCC,0
1612,0.5299943578434854,0.059490211992888675,0.9141321355192974,0.6919608746735483,0.953529484098728,CN(C)c1ccc(cc1)C(O)(c1ccc(Nc2ccccc2)c2ccccc12)c1ccc(cc1)N(C)C,0
716,0.3842660457492686,0.027624732732646817,0.7147274373120511,0.8442422745314349,0.7373682436332522,CC(O)C(O)=O,1
2148,0.5298399042535693,0.05117638793296003,0.8304263922659804,0.8444045556338065,0.7515967326467315,Cc1ccc(cc1NC(=O)OCCN(C)C)NC(=O)OCC(CCCC)CC,0
1146,0.39730212134537,0.03492927905501486,0.7521356228885253,0.8444042980380682,0.7194527704311292,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,1
475,0.38129866834048753,0.052072870757139456,0.8508768670427646,0.692119402463962,0.9510837624775607,CC(C)(O)c1cc(ccc1)C(C)(C)O,0
2718,0.385572900929517,0.32161875469191886,0.8437795556863085,0.8441500505229111,0.9529188945384901,O=P(OCCCl)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl,0
833,0.3833092745734916,0.05423662098455506,0.9227536253137629,0.8442392840210897,0.9729105394009041,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C,0
1964,0.5318221364148807,0.04323040115550686,0.8730168498606816,0.8442410427107396,0.7628954067726507,Cc1c[n]2C3OC(CO)C(O)C3Oc2[n]c1=O,0
1692,0.9959113232413981,0.0356254854826743,0.9009464131487215,0.996190608054702,0.9817807347422495,COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,1
851,0.38111664525503697,0.043923515906017174,0.8913203536128218,0.691966437673182,0.9520611638372318,CC1C2CC(CC2C2CC(O)CCC2)C1(C)C,0
810,0.3835159981046239,0.04726209753996008,0.9192411033736317,0.8444035832452623,0.9523134219301885,CC12CC(O)C3C(CCC4=CC(=O)CCC43)C1CCC2=O,0
629,0.026128065083743657,0.200655132369432,0.6189721174939861,0.09140992536548112,0.7133708240361367,CC(C)S,0
2473,0.528636798458396,0.22477251939635728,0.9116897103298081,0.8444036438517635,0.7809397996931012,Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O,0
911,0.5290341457528798,0.04945997383795653,0.781446962699126,0.844238864318787,0.7231810375809465,CCC(=O)Nc1ccccc1,0
202,0.04559644158845266,0.0457473598117763,0.6603220506568478,0.24403578550131247,0.7179770665414216,CC(=C)C=C,0
2182,0.529516895003435,0.050817599893758114,0.8415796190381497,0.31474754340878996,0.7569716928762619,Cc1ccccc1N(CC1CO1)CC1CO1,0
2748,0.3856202655492056,0.05395879909901924,0.8338166908639868,0.8442408961148289,0.7543296488431058,O=c1ccc2ccccc2o1,1
1332,0.5297106650881083,0.20716896851641997,0.7939132672310636,0.0966996590554465,0.7392312492947414,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,0
2996,0.38112092499820305,0.08849232471181007,0.8025770095358823,0.6919972990801961,0.7510724973590708,Oc1cc(Cl)c(Cl)cc1,0
1232,0.3855069069984882,0.2078721211214185,0.7580814802515438,0.845142394620771,0.954465563931913,CCCCCCCCCCCCCCCS(O)(=O)=O,1
881,0.3832927543658817,0.05007585911598472,0.8545515896812993,0.8442389067031764,0.9509911223155645,CC1CCCC(C)(C)C=1/C=C/C(=O)CC,1
1242,0.3828686613938088,0.31889737955843006,0.807240616068234,0.3156624950761301,0.7238480492890965,CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1,0
1312,0.5327984875021956,0.05255038397049755,0.8722722206206942,0.8442395233862208,0.751053720108754,CCCCCCOC1=CC(=O)C(C=C1)c1[n]c([n]c([n]1)-c1ccccc1)-c1ccccc1,0
163,0.054307214938519976,0.054486964675706295,0.5782266431315041,0.20933867908301176,0.5458804809043162,CC#CC,0
2627,0.3846663530089831,0.031135895827298476,0.7441991151904875,0.8444034892220629,0.7192388460903361,O=C1CCCCC(=O)OCCOCCO1,1
3124,0.5378340099525709,0.05144562569434108,0.8392784488187439,0.994694368199839,0.755851682168226,[O-][N+](=O)c1cc2[nH]c(=O)[nH]c2cc1,0
2979,0.38554365212605424,0.2253982028246304,0.9264782782590024,0.8451392359370564,0.9569325796378699,Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1,0
1733,0.38431343515921146,0.05065981010427356,0.8154480320266532,0.8442392680958564,0.7573133252500278,COC(=O)c1ccccc1O,1
483,0.3813019035564711,0.22538123841790692,0.8843411392509505,0.6921579635439142,0.9521136740868382,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,0
1556,0.050148206490740144,0.05031419045708935,0.7632499989519741,0.12808537483350949,0.7217441517833104,CCc1ccccc1,0
1295,0.38111402361212265,0.20166801148158692,0.6939587569480274,0.69198042956001,0.5196594845492032,CCCCCCCCSCCO,1
2612,0.5305302021659486,0.05275807807558175,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
1637,0.5303264791979756,0.022631630277407222,0.8057671932583411,0.8442390874715588,0.7589968906394281,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
2055,0.05403357475663628,0.054212418780817506,0.8237713114370601,0.12848413893636965,0.7430271200715954,Cc1cc(ccc1)-c1ccccc1,0
626,0.3816599331975423,0.20634360561808018,0.7147274373120511,0.31457649101793694,0.7192147827242851,CC(C)OC(S)=S,1
706,0.5286340847660669,0.05040726657061151,0.7840535964297177,0.3894347939767152,0.7392793567882662,CC(N)c1ccccc1,0
860,0.5607807036148622,0.052364788778481275,0.8571304093286372,0.844404103812056,0.7529087409504202,CC1CC(=O)N=NC1c1cc(N)c(cc1)NC(=O)c1ccc(cc1)OC,1
1586,0.5297267014697713,0.012714622649282192,0.6603220506568478,0.8443210762167077,0.714319065306224,CN(C)C=O,0
1842,0.38426175077840297,0.05058821104816985,0.8043809153280221,0.8442423550220481,0.740937706551815,COc1ccc(cc1)C(O)=O,1
430,0.3832860122707382,0.05193887880429432,0.8288613704622381,0.8443212675857534,0.9507071354186398,CC(C)(C)c1ccc(C=O)cc1,1
531,0.38329254284462877,0.05067453020112861,0.8043809153280223,0.8442387333444654,0.7483979972727839,CC(C)C(=O)c1ccccc1,1
814,0.5295344377515945,0.047850329842219985,0.9426577947726188,0.844404087445247,0.9528771494240521,CC12CCC(C=C1)(C1C2C(=O)N(CC(CCCC)CC)C1=O)C(C)C,0
1121,0.38423476547741675,0.032129948990143375,0.7059279565365553,0.8442422849103819,0.7179534212249863,CCCCCCCCC(O)=O,1
755,0.3842751550273098,0.0507526191935912,0.8180224650158304,0.8442394298097573,0.7573202007219532,CC/C=C/CCOC(=O)c1ccccc1O,1
3181,0.38337265490481176,0.05770641901416873,0.8482220965046994,0.3167758473222282,0.7737913721016401,c1cccc2oc3ccccc3c21,0
2391,0.5295813574651085,0.04943296982246548,0.7773832130211165,0.8442395845085948,0.7229820367401687,NC(=O)Nc1ccccc1,0
2809,0.5302537807490717,0.0472441723663396,0.8300115097161912,0.8444079567985001,0.7615788712177642,OC(=O)c1[n]cccc1C(O)=O,1
1613,0.5301132639498021,0.054907223019684814,0.8682697006234352,0.12491018572831944,0.7557326490899778,CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0
68,0.04120165393810593,0.04133802599245423,0.7147274373120511,0.11842965792875362,0.5331238824080743,C1CCCC=C1,1
2848,0.383321293439701,0.05203643846912376,0.8318651256816251,0.8442390628545735,0.7528429495605699,OC(C(=O)c1ccccc1)c1ccccc1,1
2444,0.5286329112860257,0.018659834230915495,0.5782266431315041,0.6919801874633354,0.4990038092811717,NCCO,1
778,0.52957781792488,0.03831044027904479,0.8605702332708101,0.16504222280463213,0.9518649824867921,CC1(C)CC(CC(C)(C)N1)NCCCCCCNC1CC(C)(C)NC(C)(C)C1,0
3051,0.5611194381749565,0.05770338762190519,0.8616691673729586,0.6919980969278987,0.7714952318988642,Oc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N\c1ccccc1,0
2642,0.5295262926744275,0.049504384385256506,0.8314163668286864,0.8442388665824712,0.7481065682152931,O=C1COCCN1c1ccccc1,0
1214,0.5286335790518177,0.03416534374807195,0.7059279565365552,0.3894786848186561,0.5222897485482789,CCCCCCCCCCCCCCCCCCN,1
2407,0.5286345268536046,0.050368682038225254,0.7903492591832066,0.8442423501504797,0.737956018041709,NC(Cc1ccccc1)C(O)=O,1
837,0.5297343859628008,0.05159038839429325,0.8455947137229038,0.8447328645479681,0.7553550310368842,CC1=CC(=O)N(Cc2cc(CN3C(=O)C(C)=CC3=O)ccc2)C1=O,0
2067,0.5607829745541979,0.08779042560140682,0.852399790215839,0.9946951431324222,0.7642904339070349,Cc1cc(ccc1/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O)N(CCOC(=O)OC)CCOC(=O)OC,0
361,0.5286350806674305,0.03787436645685599,0.799089567606983,0.389415750094242,0.9509593347399404,CC(C)(C)CC(C)(C)N,0
2561,0.5286364996853532,0.05516289208581748,0.8999661188666285,0.8444032532878802,0.7745844094636185,Nc1cccc2c1C(=O)c1ccccc1C2=O,0
1439,0.9966949022827527,0.20786114416836593,0.9473713547211209,0.996905786263705,0.9923997541472142,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
2381,0.5608003082824791,0.014404504556838005,0.714727437312051,0.8444039348273116,0.718827112682227,NC(=O)/N=N/C(N)=O,0
2236,0.3816536715712866,0.08659930549811268,0.6603220506568479,0.3145503144965611,0.5146261173731113,ClCCOCCCl,0
466,0.38111866011233,0.05369884780870304,0.7412843120626681,0.6919598662720243,0.9495281584330466,CC(C)(O)C#C,0
2647,0.5305317239991414,0.05726177321704384,0.8817406203888558,0.8444045785632741,0.7755637414373476,O=C1N=C(C2C1=C(NC2=O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)-c1ccccc1,0
2065,0.537815758826973,0.05067103643550874,0.8015088924068288,0.9946941377339127,0.7415013020806622,Cc1cc(ccc1)[N+]([O-])=O,0
2202,0.2780133839886365,0.09091959937735644,0.7632499989519741,0.02831613262537358,0.9497363567325201,ClC(Cl)(CCl)CCl,0
2818,0.3843017056341771,0.051162288767731545,0.8372757053862885,0.8442427827207595,0.7637812884673018,OC(=O)c1cc(O)c(O)c(O)c1,1
1645,0.9942772836493248,0.05604868562564319,0.9214706909675625,0.9946920825207699,0.786320890573352,CN1CCN(CC1)c1c(F)cc2c3c1OCC(C)[n]3cc(C(O)=O)c2=O,0
2730,0.38479542665069744,0.20829304933551834,0.880487633680706,0.8451375584279763,0.9570016640298089,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1,0
2759,0.3842364276152601,0.09341631963384167,0.7773832130211163,0.8442421341659045,0.9506939744230114,OC(=O)C(Cl)(Cl)Cl,0
1389,0.38328600950506964,0.051389100225284146,0.794876259107552,0.8443212625710932,0.7235625178441566,CCCCc1ccc(C=O)cc1,0
663,0.5302530529784621,0.04789531648473094,0.8554403030275223,0.24323072789225972,0.75905582038268,CC(CC)C1CCCc2ccc[n]c21,0
2350,0.5329289175258003,0.09016715456943936,0.8715855462676202,0.6958809401367438,0.7823415903742933,N#Cc1c(C#N)c(Cl)c(Cl)c(Cl)c1Cl,0
310,0.3842550726216296,0.0472983165141152,0.9159956760621707,0.8442393919987943,0.952082478589505,CC(=O)OCCC1=CCC2CC1C2(C)C,1
1467,0.3847599913016122,0.025351912804549126,0.7600258115027632,0.8444261106909072,0.7398665974183487,CCOC(=O)C(=O)OCC,1
2633,0.5303841743355879,0.033153580669942784,0.8068083872365254,0.8447332776392851,0.7483264035940949,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,0
722,0.5297180588260821,0.025905740123697618,0.7147274373120511,0.6919661778317399,0.7168094581176356,CC(O)CN(C)C,1
2388,0.5286442637465885,0.5960498968253198,0.6603220506568478,0.8442392546029438,0.7179396955436564,NC(=O)CI,0
1222,0.3842783076463374,0.05400035830219235,0.8813367330750288,0.8442400897686515,0.9511590800406043,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
1251,0.38483248525095304,0.32162246476043493,0.7580771391658644,0.8439915506287556,0.9519972615045977,CCCCCCCCCCCCOP(O)(O)=O,1
2092,0.9944454256330943,0.20786246338173847,0.8672725193310946,0.99484979833748,0.9558451039725193,Cc1cc[n]2[n]c([n]c2[n]1)S(=O)(=O)Nc1c(F)cccc1F,0
2377,0.5335921081373471,0.024517361329756127,0.6797461866305621,0.6957025350059579,0.7179525790231188,NC(=N)NC#N,0
1886,0.004370175611434046,0.2021822365351444,0.5053886176234343,0.08874082938978986,0.47833658529937917,CSC,1
935,0.3811214224571229,0.05389836713978946,0.8846189808686097,0.6919975872132068,0.9511515280841226,CCC(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
103,0.3842573235965778,0.039912909478390934,0.7990895676069827,0.844238934779272,0.7234035883948852,C=C1CC(=O)O1,1
1870,0.3818714741675193,0.04963321841237178,0.7939132672310636,0.6919972882504896,0.7509737381052584,COc1ccccc1O,1
2342,0.5329277065885081,0.03255716242933043,0.6797461866305619,0.6958802583668933,0.5200290483661527,N#CCCOCCC#N,1
2244,0.2763556260112532,0.6266527494519112,0.8590459724725772,0.12890212657670672,0.9521083576771819,Cl[Si](Cl)(c1ccccc1)c1ccccc1,0
2892,0.5297507439299372,0.027020467914843582,0.848043098830573,0.691980360739804,0.7373362985686006,OCC1CN2CCN1CC2,0
419,0.05370614029570242,0.053883900554894226,0.875358763290788,0.11394717631473752,0.9514627592324997,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,0
1939,0.5611397164644001,0.08706056865279449,0.8701290269076769,0.6957032242938199,0.7745736532057069,Cc1c(C#N)c(NCCCOC)[n]c(NCCCOC)c1/N=N/c1ccc(cc1Cl)/N=N/c1ccccc1,0
2551,0.5378209945936234,0.04982653506758428,0.799089567606983,0.9946941514329584,0.7409308013048543,Nc1ccc(cc1)[N+]([O-])=O,0
500,0.3811210841063466,0.05333773777697298,0.8620700753974352,0.6919976084796247,0.9521088521083824,CC(C)(c1ccccc1)c1ccc(O)cc1,0
2338,0.5607838247746164,0.05240924381793782,0.8268237559585094,0.9946949930654319,0.7424445399095101,N#CCCN(CCOC(=O)c1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
905,0.38111366554764414,0.05414084640368677,0.6603220506568479,0.691980280899243,0.5514711383581422,CCC#CCCO,1
1001,0.3850011053040836,0.03688266369008608,0.8083180828195072,0.8445693809988069,0.7400328694826473,CCCCC(CC)C(=O)OC(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC,1
2018,0.5288092593602283,0.05110864507310042,0.8025770095358827,0.38970699413130805,0.7510724973590714,Cc1cc(N)ccc1N,0
216,0.5611367083635423,0.08821798625438532,0.8574007463554333,0.8447372784444065,0.7594339836093579,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1cc(OC)c(Cl)cc1OC)C(C)=O)C(=O)Nc1cc(OC)c(Cl)cc1OC,0
2394,0.5330473778191935,0.32228538450914374,0.8663433409491262,0.8444367658283438,0.9537022863417207,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
177,0.3842757609748637,0.042569550615870144,0.7528664876490259,0.844239234758625,0.7394896856179162,CC(=C)C(=O)OCC(C)O,1
1185,0.38498640238035664,0.036194523171170334,0.7872657326127512,0.8444046871597626,0.7390753488458383,CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O,0
1488,0.3846377259579805,0.3216365795695006,0.8125673404856336,0.8443194687572031,0.9524485332637458,CCOC(=O)CP(=O)(OCC)OCC,0
2915,0.5308560376422244,0.02083991599802759,0.8229284651304064,0.6922992174448785,0.7211097846607345,OCCN1CN(CN(C1)CCO)CCO,1
1176,0.5297686909230461,0.03457232174303165,0.7374440980424106,0.8442393159806278,0.7188716704320361,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,1
614,0.5334597924512274,0.22477525817443506,0.9155113614471443,0.8444045379266845,0.7811304587034587,CC(C)Nc1[n]c([n]c(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)[n]1)-c1ccccc1,0
3119,0.5607864285622495,0.05822541411312965,0.8838621650868176,0.9948543521721345,0.7764951025179943,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)c(cc2ccccc21)C(=O)Nc1ccccc1)[N+]([O-])=O,0
2072,0.5329567134768691,0.054305667224350096,0.8398510428093514,0.695885095894031,0.7523418643847282,Cc1cc(ccc1C=C(C#N)C#N)N(CCOc1ccc(cc1)C1CCCCC1)CC,0
1629,0.5296508269856628,0.224985834009159,0.8431689158695758,0.38953761667945264,0.7638160219046679,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0
1062,0.3842342934038423,0.03068824128588532,0.6968077282377033,0.8442421913507192,0.7179520830122254,CCCCCC(O)=O,1
131,0.3846174240566005,0.051709348734074734,0.8399953303283454,0.8444038040436843,0.7617484954655286,C=CCOC(=O)c1ccccc1C(=O)OCC=C,1
545,0.0376253622139191,0.03774989721312716,0.7990895676069827,0.09145936707889071,0.7363643014274247,CC(C)C1CCC(C)CC1,1
3001,0.38135132610076283,0.08701438842191073,0.8025770095358827,0.6921713842624702,0.7510724973590714,Oc1cc(Cl)ccc1O,0
2717,0.3848549008949238,0.32139389040057226,0.8491244195015933,0.8439873917880845,0.9527108828467666,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,0
1635,0.5298161986580836,0.21715100529308484,0.8218568685695645,0.12933986106327836,0.7487686409044135,CN(c1ccccc1)C(=S)SSC(=S)N(C)c1ccccc1,0
2738,0.9944457527717732,0.05415779234124246,0.8660304243038277,0.9948499771740364,0.7756939260916041,O=c1[nH]c2ccccc2[n]1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
70,0.5326081966246843,0.03491216261424801,0.7840535964297177,0.257497126335579,0.7166873768854154,C1CCCCC1N=C=NC1CCCCC1,0
1700,0.53273501816046,0.03260949402615926,0.7038691215554551,0.8442391221403147,0.7188221189498749,COC(=O)CC#N,1
2950,0.9952315958698614,0.2078776439247651,0.8229284651304061,0.9955192640364103,0.9744897266172611,OS(=O)(=O)C(F)(F)F,0
3161,0.5305419759000141,0.034064488407553106,0.7147274373120511,0.2451561244368546,0.5443637495622906,c1c[n]cc[n]1,1
1914,0.5321684665305577,0.6261796387476297,0.8162179722764126,0.31788714064015444,0.9499689364194012,C[Si](O/N=C(\C)/CC)(O/N=C(\C)/CC)O/N=C(\C)/CC,0
2910,0.548363727054904,0.02006710154090008,0.7336251309521544,0.8446534798885645,0.7161276234807809,OCCN(CCO)N=O,1
2499,0.528636507095579,0.20790483483652633,0.8563066697468785,0.8451421444736289,0.9556469125798706,Nc1cc(Cl)c(Cl)cc1S(O)(=O)=O,0
44,0.3832855504347128,0.04370199647377038,0.7038691215554547,0.8443210963248231,0.7218820276688942,C/C(/C=O)=C\CC,1
3110,0.5378160832328662,0.08756085279785436,0.8237376475388088,0.9946941581264983,0.7575466554354704,[O-][N+](=O)c1cc(Cl)ccc1Cl,0
2609,0.3832929232509459,0.052617320975088366,0.824527572575494,0.8442388872781625,0.7500057292153464,O=C(c1ccccc1)c1ccccc1,0
731,0.3813260268401524,0.02559299254428271,0.6603220506568478,0.6921406855391792,0.7142801443688659,CC(O)CO,1
2690,0.5305258410712788,0.0877317246097642,0.8126688398149718,0.8444719983142333,0.7514571512179783,O=C=Nc1ccc(Cl)cc1Cl,0
3162,0.5317570912054217,0.05797311135556604,0.878320386223002,0.24547857706747536,0.7752613573104749,"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
2590,0.5297071477370867,0.08864191694952961,0.8216834707756837,0.8442392722629832,0.751138477286892,O=C(Nc1cc(Cl)c(Cl)cc1)Nc1ccc(Cl)cc1,0
1170,0.09280023594468578,0.22474077670009684,0.7038691215554547,0.08957622797876799,0.521665951856624,CCCCCCCCCCCCCCCCBr,1
1583,0.5297198072962201,0.04108946128685692,0.909513646459693,0.11049115154414316,0.951356046055928,CN(C)C12CC3CC(C1)CC(C2)C3,0
1771,0.38198715050808385,0.05448054472418129,0.8331327119763005,0.3151987452335806,0.7426342278465698,COCc1ccc(cc1)-c1ccc(COC)cc1,0
2087,0.5305508216849577,0.20827052298507548,0.8658643289161463,0.8442398057120954,0.7595535491458354,Cc1cc2[n]c3[s]c(=O)[s]c3[n]c2cc1,0
944,0.38328617121948927,0.047274588134483375,0.8407659829295041,0.8443212981912012,0.9520812650299374,CCC(CCC1CC=C(C)C1(C)C)C=O,0
1979,0.5302528768441559,0.04723805102993256,0.7773832130211159,0.24325174063996466,0.7259847540257781,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
2320,0.9941535550154268,0.9995200493314702,0.8899341326973828,0.9946386163613021,0.9534897971398523,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
699,0.27781740007042766,0.09004402957626251,0.6189721174939861,0.08875427727612664,0.7133708240361367,CC(Cl)Cl,0
2653,0.5290422806380768,0.09016109992533072,0.8885307024024707,0.8444036689034686,0.7850333901687659,O=C1NC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,0
3074,0.9942766085957211,0.049607296772764986,0.7838869961866185,0.9946913198211582,0.7506133532833198,Oc1ccccc1F,0
285,0.5291038520469744,0.05401439081725634,0.8320144381355882,0.8442392750967374,0.7426457688221052,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
2382,0.5327433529702401,0.22632083648660795,0.7939132672310637,0.8442394931842163,0.9509357352538753,NC(=O)C(Br)(Br)C#N,0
2332,0.5327352431658339,0.08704581008486545,0.8171609956817487,0.8442389376724189,0.7573167964934748,N#CCC(=O)c1ccccc1Cl,0
2025,0.3813026194220055,0.0508768593446558,0.799089567606983,0.6921577300717172,0.7306881852934718,Cc1cc(O)cc(O)c1,0
879,0.045909325236591636,0.04606127906362972,0.799089567606983,0.24229170953651705,0.7381700789601012,CC1CCC(CC=1)C(C)=C,1
1169,0.3849864318042595,0.04236249445151302,0.7872657326127512,0.8444047034856967,0.7391049428662613,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
469,0.38337227892608006,0.05095082383327648,0.8369097912437028,0.8442391979926018,0.9507145364521612,CC(C)(O)C(=O)c1ccc(cc1)OCCO,0
1924,0.5323157316332865,0.05366348740975252,0.8688496840899772,0.8445709801784627,0.7727665913744086,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
2027,0.3811204717825496,0.051826098009916666,0.8025770095358827,0.6919973110031127,0.7510724973590714,Cc1cc(O)ccc1C,1
639,0.05169507735570278,0.05186618126112352,0.8142223601261476,0.12150048603026023,0.7406457712799687,CC(C)c1ccc(cc1)C(C)C,0
16,0.09793635561677627,0.2268120189375939,0.8790682847629216,0.0850604058793207,0.7838079518307978,Brc1c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
3081,0.5297101812130256,0.22890275147694927,0.7977685408761348,0.0965365162880377,0.7392220654187369,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,0
1031,0.5378171466195516,0.05075780448822148,0.821076331312164,0.9946945493470762,0.7424067174776328,CCCCC(COC(=O)c1ccc(cc1)[N+]([O-])=O)CC,1
633,0.05862480497889089,0.0588188453711227,0.8842431315137808,0.12275100367175543,0.7747012835902624,CC(C)c1cc2c(cccc2C(C)C)c(c1)C(C)C,0
162,0.092671608401941,0.2247290554649783,0.35736371865602556,0.087848503637773,0.26237245419632776,CBr,0
3086,0.5295163640933422,0.20635344441668524,0.8142223601261476,0.12898405044724534,0.738553806624658,SC(=S)N(Cc1ccccc1)Cc1ccccc1,0
2379,0.54935522521109,0.016118237629780374,0.7147274373120511,0.994694120037076,0.7204456821891979,NC(=N)N[N+]([O-])=O,0
3058,0.384254351004663,0.0506223232937596,0.8015088924068291,0.8442424425441237,0.7415013020806619,Oc1cccc(c1)C(O)=O,1
2889,0.38129205337125427,0.04271960334340985,0.8645252587945733,0.6921397998968185,0.7542523329636476,OCC1CC2CC1C1CC(CC21)CO,0
76,0.3816529626238734,0.02733300356682178,0.6464770402217779,0.31455031126890964,0.5204902199462285,C1CCCO1,1
2852,0.38111633232628295,0.08673527834776557,0.6903736904571114,0.6919660179220439,0.7151786055267784,OC(CCl)CCl,1
170,0.5290342665579169,0.04261619190109428,0.7412843120626682,0.84423893587278,0.739475837399788,CC(=C)C(=O)NCO,1
2805,0.5315274719795635,0.20168904269898874,0.7742122448034584,0.8442423181155592,0.721852271409886,OC(=O)CSc1[n]ccc[n]1,1
1642,0.5296157451006875,0.029358553976230106,0.7508222412764073,0.10531072932315003,0.7152030705211436,CN1CCCCC1,1
1215,0.5297187397413143,0.034228413774607946,0.7125241711510415,0.1108046058570378,0.7142986182537987,CCCCCCCCCCCCCCCCCCN(C)C,0
1003,0.38472326492523923,0.03557529580204838,0.7781923970182628,0.8444043366548615,0.7392200641734281,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CCCC)CC,1
864,0.5329776118029637,0.0541320632359355,0.896225406366545,0.8442402396072688,0.9509261373011815,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
1954,0.5307816903697002,0.05800469987837881,0.9336808585664012,0.8444053342809528,0.9538532668477879,Cc1c(c2ccccc2[n]1CC)C1(OC(=O)c2ccc(cc12)C(=O)OCC)c1ccc(cc1OCC)N(CC)CC,0
2861,0.38372136542525936,0.055199098131441804,0.8493563492750599,0.8444053633301638,0.761422679961045,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
1793,0.3856901876163161,0.056634477701529407,0.8824958016122615,0.8442410962189344,0.7764987982034138,COc1c2occc2cc2ccc(=O)oc21,0
1963,0.9952325704699767,0.05116207118853405,0.856168508175189,0.9955190632661888,0.950709996030054,Cc1c[n](c[n]1)-c1cc(N)cc(c1)C(F)(F)F,0
2912,0.5295339500813978,0.051792576848242344,0.8453228480159404,0.8444037543855354,0.7669182563902041,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
1568,0.5320715690371127,0.6260926211478126,0.810106987617974,0.3160132254282637,0.9501911037047599,CN(C)C(=NCCC[Si](OC)(OC)OC)N(C)C,0
1571,0.5297280831252831,0.039029594799827816,0.7480182798647516,0.8442388778999816,0.7378056697378689,CN(C)C(=O)CCCCCCCC=C,1
1992,0.05228296939665911,0.052456019147395117,0.799089567606983,0.11598939766900582,0.7306881852934718,Cc1cc(C)cc(C)c1,0
2180,0.5295263370620718,0.05087815502310189,0.8351123064694372,0.84423899253968,0.759058413053177,Cc1ccccc1N(CC)C(=O)/C=C/C,0
21,0.38166542656239555,0.2255334333321043,0.8449717280690586,0.31471523803798507,0.7697430532960972,Brc1cc(ccc1)Oc1ccc(Br)c(Br)c1Br,0
2296,0.995732669206205,0.03998456625282493,0.7857324789593177,0.9959874078906379,0.949953061501922,FC(F)(F)/C=C/C(F)(F)F,0
9,0.09357493442864451,0.22502584501440692,0.5782266431315041,0.028703439942780795,0.4990038092811717,BrCCBr,0
1231,0.3811143879001744,0.03353218497869237,0.7025578444837585,0.6919805848801694,0.5213302511621484,CCCCCCCCCCCCCCCO,1
484,0.3818556924421066,0.22618957115876387,0.8877617704988585,0.31482330207489506,0.952116305163054,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,0
883,0.5290237016884767,0.03229429674555173,0.7773832130211159,0.16427702321435259,0.7177458067950198,CC1CCCC(C)N1,0
2123,0.0517534240192743,0.051924721044479705,0.8448755883258078,0.2437791258737851,0.7403475424934246,Cc1ccc(cc1)C1CCC(CC1)C1CCC(CC1)C=C,0
1657,0.5291345279498585,0.32921659360611083,0.7967301870917228,0.8442389047497085,0.952441939905772,CNC(=O)CSP(=S)(OC)OC,0
2673,0.5303297717388471,0.06182475166408696,0.9232489681718701,0.8452322927868405,0.7845093178581396,O=C1c2ccc3c([nH]c4ccc(cc4c3=O)C(=O)Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c2C(=O)c2ccccc12,0
63,0.05067535548504787,0.05084308424522366,0.8142223601261473,0.12810386825946227,0.7399668548565381,C1C=CCCC1c1ccccc1,1
2503,0.5286358446373969,0.08756027051257192,0.8025770095358827,0.3895376024385747,0.7510724973590714,Nc1cc(Cl)ccc1Cl,0
1042,0.38423413634464954,0.029885246469082583,0.6903736904571111,0.8442421601879437,0.7179516124111254,CCCCC(O)=O,1
2881,0.9977868951749853,0.03583048957289586,0.9563248638754558,0.9979324156908662,0.9938142964779546,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
2383,0.5291055827601503,0.031064757098535345,0.7637909887240835,0.844239343229723,0.7381245459241802,NC(=O)C1CCCN1,1
1562,0.0023692586225680934,0.5960490920106145,0.35736371865602556,0.08777134842234838,0.26237245419632776,CI,0
941,0.38472157652024386,0.034640649954735536,0.7722673254447999,0.8444040874783876,0.7392068142374304,CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC,1
1375,0.029132027497503543,0.9995122460832835,0.8229284651304061,0.09028641538246521,0.9501932398277383,CCCC[Sn](CCCC)(CCCC)CCCC,0
324,0.38414698682523607,0.9994799344764951,0.8284886942854307,0.844239445230974,0.9501978919826968,CC(=O)O[Sn](CCCC)(CCCC)CCCC,0
2392,0.5286455237053023,0.09016090373209901,0.8849564208588396,0.844406123422637,0.7849042276955769,NC(=O)c1c(C(O)=O)c(Cl)c(Cl)c(Cl)c1Cl,0
90,0.5315203886369182,0.015722317197619073,0.8753587632907883,0.10181558340031535,0.7235244954959283,C1N2CN3CN1CN(C2)C3,1
138,0.5333804901716674,0.03961142950011076,0.8783419065757779,0.844571640096778,0.7841264438432601,C=CC[n]1c(=O)[n](CC=C)c(=O)[n](CC=C)c1=O,0
2925,0.38206010453792016,0.04961913733849538,0.7980680668452029,0.6921400112690633,0.7235520824164746,OCCOc1ccc(cc1)OCCO,0
2222,0.2765284877077132,0.22569156402740892,0.8627523362794598,0.02069334444605475,0.7585165083212249,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,0
3165,0.5292114023802164,0.051991152901537496,0.8201299786797509,0.16608686739955772,0.7258949312851518,c1cc(ccc1Nc1ccccc1)Nc1ccccc1,0
3089,0.024955321739054792,0.2023185144067729,0.7430687799144425,0.02967070225428725,0.7160918191263133,SCCSCC(CS)SCCS,0
1252,0.38549542708334306,0.20775674905193298,0.8316647478501547,0.8451382243097774,0.9558366829760205,CCCCCCCCCCCCOS(=O)(=O)c1ccccc1,1
343,0.5446707915756228,0.037021020759485435,0.8029889869287162,0.6958803978787222,0.950139029751972,CC(C)(C#N)NNC(C)(C)C#N,0
1514,0.3848482357623513,0.32138883458906203,0.799089567606983,0.8439868725481241,0.9524433102666939,CCOP(=O)(OCC)OCC,0
683,0.38485506167581995,0.32138985650917123,0.8295527151292557,0.8439870510507019,0.9524577873248055,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0
33,0.530251584312047,0.050685701426427365,0.7840535964297174,0.24402452800632832,0.7222502676914105,C(CCc1ccccc1)c1cc[n]cc1,0
251,0.3843227668151141,0.03113616629713728,0.7364623447481935,0.8444033312836208,0.7209278521903499,CC(=O)CC(=O)OCC,1
1372,0.029119427417846344,0.3196483593991188,0.7508222412764074,0.09004326262747378,0.7161037268672149,CCCCP(CCCC)CCCC,0
242,0.5290345034166744,0.05071670437801945,0.799089567606983,0.8444035074523866,0.7244993396466232,CC(=O)CC(=O)Nc1ccc(C)cc1,1
2637,0.384252295805219,0.029905342218660647,0.7508222412764073,0.844238949718739,0.718832652129597,O=C1CCCCO1,1
776,0.39776932603655,0.03935580362944968,0.8774974642599012,0.3295004702324539,0.9517236832296628,CC1(C)CC(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C,0
3006,0.38130244464648744,0.04965316153298377,0.7773832130211159,0.6921576541506804,0.7259847540257781,Oc1cc(O)ccc1,1
2617,0.5294284119071357,0.20131172640335032,0.8607798801477455,0.8444036072687737,0.9509008413638887,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,0
2108,0.5290352913601986,0.05114648012998324,0.8281780449085463,0.8442394558037019,0.7516719365174473,Cc1ccc(O)c(c1)NC(=O)C(CCCCCC)CCCCCCCC,0
832,0.3833089696439962,0.04958380902587495,0.9107168669355228,0.8442391910542362,0.9522826983502043,CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2O,0
2537,0.529097871891004,0.055796438523206926,0.9101911475983662,0.8444037430635281,0.7787210024980628,Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O,0
578,0.038926334506341975,0.03905517555269383,0.6968077282377034,0.24378023077794778,0.7142930888302027,CC(C)CCCC=C,1
492,0.5295162248725105,0.05465365425732244,0.892097425369879,0.8442434353910964,0.9535815500092215,CC(C)(c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
780,0.5382215606723659,0.055917047916308193,0.9024009531328845,0.24994906387470797,0.9588672510969832,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
1424,0.5295166691496163,0.05067334339297003,0.8142223601261469,0.8443213002402585,0.7400635843183703,CCN(CC)c1ccc(C=O)cc1,0
3186,0.5328152199189491,0.051462238349346046,0.8427688819076388,0.3152129705895981,0.7325793004597354,c1ccccc1Oc1[n]c([n]c([n]1)Oc1ccccc1)Oc1ccccc1,0
1015,0.5292117289576055,0.055881712509283754,0.9211361621958041,0.8444049842893837,0.7823416269708057,CCCCC(CNc1ccc(NCC(CCCC)CC)c2c1C(=O)c1c(C2=O)c(O)ccc1O)CC,0
2808,0.38423467478202955,0.05033303402346939,0.7773832130211165,0.8442422735226598,0.7229820367401687,OC(=O)Cc1ccccc1,1
3014,0.38112066620930296,0.056984634675240176,0.8338166908639875,0.6919974027382363,0.7542747028493066,Oc1cc2ccccc2cc1,1
2232,0.2767058231026098,0.0866099021994659,0.6716240987153574,0.038760734796172897,0.5163127876366326,ClCCCCCCCl,0
863,0.38329230316168506,0.04567969449806941,0.8315304356468202,0.84423874163299,0.9497485840591678,CC1CC(C)(C)CC(=O)C=1,0
1946,0.05251612735490552,0.052689948827810695,0.8090074830168518,0.12257337105538726,0.7630870132144979,Cc1c(C)cccc1C,0
493,0.5290278887680246,0.055773293323509276,0.868687257387876,0.16569682041921965,0.9525110705674026,CC(C)(c1ccc(cc1)Nc1ccc(cc1)C(C)(C)c1ccccc1)c1ccccc1,0
2936,0.38111444166707553,0.08849793006090406,0.8086157884409674,0.6919804070054877,0.7510889154474752,OCc1cc(Cl)c(Cl)cc1,0
1741,0.3818431432322851,0.02809488596137938,0.7038691215554551,0.6919802857459686,0.7151901864197918,COC(C)CCO,1
2023,0.3855432851908711,0.20776101202394948,0.9315353859169921,0.8451392787899064,0.95695122462582,Cc1cc(O)c(C)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)cc1C,0
2386,0.5349405041428326,0.20822043325991835,0.8715397332022339,0.8456524305255615,0.9560710327174238,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
2917,0.381324134714228,0.01821795850968272,0.5782266431315041,0.69214784569763,0.4990038092811717,OCCO,1
849,0.38458044432763483,0.04632240233417151,0.8727087742176783,0.8444079670461411,0.7638894887808736,CC1C2C=CC1C(C2C(O)=O)C(O)=O,0
402,0.38466645347088413,0.05673572539461974,0.8979929536342123,0.8444056048803779,0.9518442384715496,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
1987,0.38112066456823035,0.05273228927926543,0.824527572575494,0.6919972356682972,0.7635484990364546,Cc1cc(C)c(O)c(C)c1,0
1530,0.5607738612959157,0.05751190111370186,0.8619686468492539,0.6919978680911364,0.7719085689271529,CCOc1ccc(cc1)/N=N/c1ccc(O)c2ccccc12,0
179,0.38428273687034187,0.042570658525228344,0.7765192733640784,0.8442391119108834,0.7394932981236977,CC(=C)C(=O)OCC1CO1,1
3050,0.5607771925897724,0.2085066031963732,0.9038937676214277,0.8457979453080229,0.9564559752153043,Oc1ccc2cc(cc(c2c1/N=N/c1ccc(c2ccccc12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,0
1667,0.5291250653494148,0.026584673159948946,0.6603220506568478,0.1664026788744026,0.7142801443688657,CNC(C)C,1
622,0.3851606676253021,0.08643952000729871,0.7508222412764074,0.8442394332266125,0.7208178128424712,CC(C)OC(=O)OC(C)Cl,1
1314,0.3819654966653556,0.03015688410315087,0.6968077282377033,0.6919805386745287,0.520150369398375,CCCCCCOCCOCCO,1
1936,0.5611398108070245,0.20866766038293638,0.884677645524328,0.846002431440187,0.9571244529702898,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
3096,0.5378158070415058,0.22475536495624915,0.809007483016852,0.9946941977030903,0.9511411026923183,[O-][N+](=O)C(Br)(CO)CO,0
3052,0.560773815280811,0.05876159163136074,0.8660482363540228,0.6919978915094132,0.7716851885289985,Oc1ccc2ccccc2c1/N=N/c1cccc2ccccc21,0
3190,0.051021315623428265,0.9992513832244769,0.8555895553936461,0.12977407223572765,0.7554163713473427,c1ccccc1[Sn](c1ccccc1)c1ccccc1,0
2800,0.5299272364478522,0.026517446214562646,0.7953830820028462,0.8449080728603078,0.7226655024958993,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
766,0.38425489573155724,0.044374400520148904,0.8937345715645835,0.8442392864980142,0.9733097344692188,CC1(C)C2CC(OC(=O)C(C)=C)C1(C)CC2,1
1386,0.5315783804231256,0.08676641273124885,0.7826740742102732,0.8443212706706886,0.7522970391522735,CCCCc1[nH]c(Cl)c(C=O)[n]1,0
2721,0.3855845109262872,0.32162385788210873,0.858098537636635,0.8441513779835148,0.9528325825685139,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)-c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0
823,0.3843253673282172,0.04835085951058121,0.9385053831820563,0.8444038560728941,0.9730212434851485,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC12CCC(=O)O1,0
2777,0.5290231611288125,0.030931294225800432,0.7637909887240835,0.8442421815775165,0.7381245459241802,OC(=O)C1CCCN1,1
433,0.3832860312239408,0.05199221213848437,0.8300706061829963,0.8443212959314161,0.950707522492532,CC(C)(C)c1ccc(CCC=O)cc1,1
118,0.38423397433285533,0.038690732077705736,0.6603220506568478,0.8442421856384899,0.7179770665414215,C=CC(O)=O,1
2736,0.5328711184167538,0.02732979723515211,0.799089567606983,0.8445713603984173,0.7340813478549595,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0
407,0.5333903319063134,0.057647406623100916,0.9023646819432172,0.8445767229580992,0.9526439388230648,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
2125,0.3831026966873714,0.052665648513618046,0.8859935292172318,0.6921426983021479,0.7511524731591285,Cc1ccc(cc1)C1OCC2OC(OC(C2O1)C(O)CO)c1ccc(C)cc1,0
2605,0.5302553829380163,0.054716116292654604,0.853630200176669,0.8442394196466663,0.7657092054480505,O=C(Oc1cccc2ccc[n]c21)c1ccccc1,1
555,0.38250920286345336,0.03957539403438992,0.7693339997992599,0.31535576728551185,0.7363412634944111,CC(C)C1OCC=CCO1,0
1280,0.3811218608830145,0.05202228948616561,0.8309292194952103,0.6919978500674943,0.7636096809874188,CCCCCCCCCc1cccc(O)c1CCCCCCCCC,0
3142,0.5378171748398453,0.051955157824669584,0.8590459724725772,0.9946946678247002,0.7720908151659522,[O-][N+](=O)c1cccc(c1C(O)=O)C(O)=O,0
966,0.3813259847578143,0.028096510003213726,0.6903736904571112,0.692140691896284,0.7151786055267791,CCC(O)CO,1
1229,0.39739633402175034,0.036383302192023736,0.7521675849588886,0.8444056208098851,0.7194647674828161,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,1
1132,0.5295245997148403,0.03323816585380973,0.7799599666371086,0.8442393212680817,0.7385466302658514,CCCCCCCCCCCC(=O)N(CCO)CCO,1
2091,0.5329770989776743,0.054946922477410065,0.9015610032001171,0.8442398547804704,0.9509264497064659,Cc1cc2c(cc1C=C(C#N)C#N)C(C)CC(C)(C)N2CCC(=O)Nc1ccccc1,0
821,0.3834873325468231,0.050011391195339316,0.9256341363851552,0.8444033775969428,0.9527501148354469,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2=O,1
2223,0.27758950865996246,0.08945815076232749,0.8627523362794598,0.024032207063288263,0.7585165083212249,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0
703,0.528635329079091,0.20476637014077376,0.6189721174939861,0.38953731765246047,0.7170600778181059,CC(N)=S,0
88,0.530304634374481,0.2058901701856417,0.8195232387154667,0.3145519925375849,0.7550644758880412,C1COCCN1Sc1[n]c2ccccc2[s]1,0
2307,0.9957333602329625,0.05128643740871269,0.8508768670427646,0.9959880174196907,0.9510837624775607,FC(F)(F)c1cc(ccc1)C(F)(F)F,0
2897,0.9973431641448323,0.03528711881785129,0.9506340618522275,0.9975113910530993,0.9930213504859359,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
2133,0.5290191153733317,0.20787909958562512,0.9181665278299976,0.8452626750428422,0.9558467318340786,Cc1ccc(cc1)S(=O)(=O)Nc1cc(OC)c(N)c2c1C(=O)c1ccccc1C2=O,0
1980,0.3836404727468712,0.3221571672308255,0.9084948957815421,0.8445264818360247,0.9559254781745816,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1,0
2833,0.5302515634915514,0.046151675616523335,0.7840535964297177,0.8442422823610181,0.740838699690153,OC(=O)c1ccc[n]c1,1
1136,0.5302422973675038,0.03339263934695058,0.7934905146897346,0.8444061465473744,0.94974617714236,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,1
2998,0.3811209346196902,0.08772012389305456,0.799089567606983,0.6919972983974438,0.7306881852934718,Oc1cc(Cl)cc(Cl)c1,0
2195,0.2767202358987766,0.08718825030195104,0.6189721174939864,0.11838392463643946,0.5269177444671713,Cl/C=C/CCl,0
2078,0.561118694708659,0.05246139751987883,0.8204255380630654,0.6919979636740751,0.7511414776245243,Cc1cc(ccc1O)/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
1957,0.5383837405405973,0.051398705506159215,0.8616547275365217,0.995011780946496,0.7689980876875435,Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
1731,0.3846585557228197,0.051618122117085885,0.8372757053862888,0.8444035044268923,0.7617405325296411,COC(=O)c1ccccc1C(=O)OC,1
782,0.5306920557501478,0.04277948609112037,0.8708197129993777,0.844405751800843,0.9516332029689214,CC1(C)CC(CC(C)(C1)C/N=C/C(C)(C)COC(=O)CCCCCCCCCCC)/N=C/C(C)(C)COC(=O)CCCCCCCCCCC,0
1398,0.38111340234400215,0.024619114857593216,0.5782266431315041,0.6919801409693859,0.4990038092811717,CCCO,1
2589,0.5300757639737701,0.051417966187084496,0.7786379404305754,0.8444042223175132,0.7225874715209967,O=C(NCc1ccccc1)NCCCCCCNC(=O)NCc1ccccc1,0
2713,0.5488363294153706,0.013994329843475095,0.8491244195015931,0.8448211861520678,0.7226281754246632,O=NN1CN2CN(CN(C2)N=O)C1,1
3101,0.537816309654684,0.08841599538409939,0.8427688819076388,0.994694181221697,0.7682267496695409,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,0
662,0.38425281077322015,0.03273729808018422,0.7547488632744723,0.8442390052546711,0.7381629385663004,CC(CC)C(=O)OCC,1
2719,0.38485163405429557,0.3213893438324515,0.8042219816781262,0.843986952591621,0.9524439542494677,O=P(OCCCl)(OCCCl)OCCCl,0
1007,0.5299277080396174,0.03602356014957453,0.8199556333312877,0.8444054666361951,0.7469509954544131,CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC,0
1651,0.5493546174702066,0.01791558643086566,0.8036264226912286,0.9946941989361533,0.7403045670250744,CN1COCN=C1N[N+]([O-])=O,0
286,0.5607817607647045,0.08706632711426854,0.8835896717809057,0.8445703746147581,0.7764777632163041,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
2488,0.5291017354215071,0.2085652798018704,0.9216916924430432,0.8459967864699889,0.9563163387797585,Nc1c2c(c(cc1S(O)(=O)=O)Nc1cc(ccc1)S(=O)(=O)CCOS(O)(=O)=O)C(=O)c1ccccc1C2=O,0
1524,0.3841193127207414,0.32082265990893905,0.7147274373120511,0.8439992782142336,0.7188314309644309,CCO[P+](=O)OCC,0
1259,0.5317933017982055,0.0328868833472048,0.758071345834742,0.9946734919865767,0.9495127181248622,CCCCCCCCCCCC[N+](C)(C)[O-],1
1273,0.5302095574100956,0.05029753695038547,0.8120398507914375,0.12810250674348586,0.9497456536346094,CCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
1384,0.2757283758438067,0.9995955054321792,0.8042219816781268,0.09004444050000412,0.9499663064019733,CCCC[Sn](Cl)(CCCC)CCCC,0
1721,0.3858299977098989,0.20790512175364506,0.8596646666439256,0.8452663686398021,0.955619697946295,COC(=O)c1cc(cc(c1)C(=O)OC)S(O)(=O)=O,0
1455,0.9970181172083854,0.20785549609545423,0.9506340618522275,0.9972091631671927,0.9932180651969543,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
1965,0.5307105275699735,0.20493174158882177,0.734546904552529,0.38954124409682944,0.7265345998285996,Cc1c[n]c(N)[s]1,0
2452,0.5460499276919792,0.013129209843150524,0.6603220506568478,0.8442394381316536,0.7179396955436558,NNC(N)=O,0
895,0.384340999127613,0.05272440841066783,0.8820722710455875,0.8442410355092809,0.7686004705726527,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
1528,0.5607906416349917,0.22477549986417544,0.8734139689489883,0.9948552207322046,0.7684417669201762,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
2817,0.38423590005380737,0.08757827425357279,0.8237376475388088,0.8442423290679049,0.7575466554354704,OC(=O)c1cc(Cl)ccc1Cl,0
2132,0.5289299376422396,0.20787521587702323,0.8377388799151619,0.8451941697418208,0.955836506845628,Cc1ccc(cc1)S(=O)(=O)NCCCCCC(O)=O,0
2030,0.5378160900982625,0.05098007154023887,0.8229284651304064,0.9946942183275107,0.7574790025568371,Cc1cc(O)ccc1[N+]([O-])=O,0
1338,0.5295137453671592,0.029014024592560972,0.7451188069889599,0.0945120307123545,0.7161063758813158,CCCCN1CCCC1,1
1871,0.382034856186253,0.04960344133932676,0.8029889869287165,0.3153463766104303,0.7513293517557508,COc1ccccc1OC,1
1791,0.38187322864270357,0.08943164779625723,0.8505728962268492,0.6919973851629958,0.7741231336036531,COc1c(O)cc(Cl)c(Cl)c1Cl,0
3069,0.38425503145847406,0.050659310826784376,0.8102092561173379,0.8442424427686828,0.75719423222426,Oc1ccccc1C(O)=O,1
677,0.5288055999868129,0.03225364045194967,0.7108120856272898,0.3896433453147825,0.7151910065612216,CC(CCCN)CN,1
1770,0.3836652720905227,0.04405014238617405,0.7637549246165182,0.8443212342900286,0.7273730908469351,COCc1ccc(C=O)o1,0
3031,0.38355069177169154,0.05525382103189741,0.9069236203449687,0.8444038184708527,0.7786115739709849,Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0
735,0.3820775377433723,0.02715477665367516,0.7429896731871889,0.6921257418176595,0.7156602023741103,CC(O)COCC(C)OCC(C)O,0
2315,0.9947539714219089,0.08631547984235449,0.6189721174939861,0.995102334472147,0.7133708240361367,FC(F)Cl,0
1477,0.5456363220145422,0.049534901687549815,0.8339914858095452,0.8444034643549867,0.7496734562328504,CCOC(=O)C1CC(=O)N(N=1)c1ccccc1,1
2118,0.3973008463438923,0.05265246830540793,0.818640304686022,0.8444039301504762,0.7421879299674979,Cc1ccc(cc1)C(=O)OOC(=O)c1ccc(C)cc1,1
1045,0.3832862860148216,0.05184206724426088,0.7893925308051188,0.8443213632384787,0.726767658749787,CCCCC/C(/C=O)=C\c1ccccc1,1
2166,0.5292141846384073,0.05715024482974196,0.9153102549571511,0.8444045069143264,0.7791700864711641,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
1279,0.38287690466250845,0.3188998722293916,0.8302118954262127,0.31569925794489395,0.7267413858100478,CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(CCCCCCCCC)cc1)Oc1ccc(CCCCCCCCC)cc1,0
1056,0.38425439540707407,0.035009437161048707,0.7231909794507829,0.844239062453956,0.7188335013383335,CCCCCC(=O)OC=C,1
1360,0.3817278866098732,0.027454466878144623,0.6716240987153574,0.6919803221853577,0.5163127876366326,CCCCOCCO,1
1589,0.5299123990037313,0.02471577514215434,0.7147274373120508,0.11131207444233307,0.7146595857441143,CN(C)CCCN(C)C,0
294,0.38425550764528227,0.05040085767174368,0.7990895676069827,0.8442393127378296,0.7397597938885953,CC(=O)OC(C)c1ccccc1,1
1203,0.0370619816496196,0.037184651933278356,0.7120076836309658,0.08984722103419282,0.5265406959349722,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
1493,0.3842737775611318,0.050621482334289536,0.8062200476425061,0.844239297425732,0.7412933122788115,CCOC(=O)c1ccc(O)cc1,1
825,0.3833277847950054,0.04832601238605838,0.9342869536301263,0.8442394810671561,0.9729150265123553,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(O)CCCO,0
144,0.38165988289988473,0.035285916275595464,0.7679607448629481,0.3148102023701729,0.7161031826267396,C=COC1CCCCC1,1
1768,0.5288097961004778,0.05093659245610144,0.81314261933405,0.3897079340542664,0.7514349969007009,COCc1cc(N)ccc1N,0
2221,0.2792572792617416,0.09354474380016459,0.9481369830510246,0.07255112105603392,0.9839603980899725,ClC1(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C(Cl)=C2Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,0
1822,0.560788654106374,0.2088566511865897,0.8919673476429086,0.8461285790753319,0.9564280338611811,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
640,0.3842352158736393,0.051657555376315945,0.8142223601261476,0.8442423698775234,0.7416167280033823,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
194,0.38431324103505826,0.04259766076419447,0.7481190592745546,0.8442393193908333,0.7394816575653989,CC(=C)C(=O)OCCOCCOCCCC,1
1129,0.38423508092065317,0.03274640498307391,0.7086128450059055,0.8442423473423841,0.717954316800251,CCCCCCCCCCC(O)=O,1
910,0.5607849070605608,0.08705295023528953,0.8505140028854202,0.9946952996744896,0.7534943787347567,CCC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,0
660,0.3842347761865197,0.03773907549521871,0.7831026992313663,0.8442422921846888,0.9495164817341939,CC(CC(O)=O)CC(C)(C)C,1
451,0.9957638226490113,0.053678235533065055,0.8961675729896253,0.9960268494337967,0.9817590565841493,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
1226,0.034037836205181415,0.20064067499247867,0.7059279565365552,0.08957790167650573,0.5222897485482789,CCCCCCCCCCCCCCCCCCS,0
1582,0.5297197920619539,0.2063486558234821,0.7147274373120511,0.11141403655321139,0.7373682436332522,CN(C)C(S)=S,1
1364,0.3829546327226714,0.028386318579223246,0.7086128450059052,0.3158743223911237,0.5234286799160841,CCCCOCCOCCOCOCCOCCOCCCC,0
3088,0.03308059797345564,0.2006514536894149,0.7508222412764073,0.038949411478321955,0.7152030705211436,SC1CCCCC1,0
2918,0.3849142299336301,0.32189511713994506,0.9073816120683432,0.84450808724458,0.9536584120517905,OCCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(=O)OCCO,0
1402,0.38427386818052245,0.05063164822596755,0.8068721026781241,0.8442393284527776,0.7412943855565984,CCCOC(=O)c1ccc(O)cc1,1
280,0.5607856247206282,0.22477427602095446,0.8581025952868987,0.9946949205960032,0.7644819733132022,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O)N(CCC)CCC,0
2756,0.3845787692405582,0.04072435545760528,0.714727437312051,0.8444077193623158,0.718827112682227,OC(=O)/C=C\C(O)=O,1
645,0.05043831264991949,0.050605256829497014,0.7840535964297177,0.1280821889460231,0.7392793567882662,CC(C)c1ccccc1,1
2245,0.27578819238377594,0.6264908703636305,0.8899341326973828,0.12977809409652277,0.9534897971398523,Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1,0
2008,0.5290351134623434,0.08704009975399157,0.8638476392205254,0.8442394043949111,0.7607334764736119,Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O,0
587,0.3842540294556791,0.03192623354521301,0.7147274373120508,0.8442392005093775,0.7179902071985782,CC(C)CCOC(C)=O,1
258,0.5295158584469695,0.0544969831524309,0.9246937916790838,0.8444044383320468,0.9543766067218055,CC(=O)CCN(CC1(C)CCCC2(C)C1CCc1cc(ccc21)C(C)C)CCC(=O)c1ccccc1,0
1504,0.3816534298410854,0.019864592440574036,0.6189721174939864,0.31455310128790714,0.5076207192431794,CCOCC,0
2636,0.38425245609433967,0.03070253706401932,0.7263423401723682,0.8442389806470518,0.7188327996151952,O=C1CCCCCO1,1
1301,0.38550702184732843,0.20790542642156734,0.8302108236249098,0.845142418171976,0.9556179247298695,CCCCCCCCc1ccc(cc1)S(O)(=O)=O,0
456,0.5295143403600093,0.03560565083672784,0.8076021853301062,0.8443212124259531,0.949749943941517,CC(C)(CN1CCOCC1)C=O,0
435,0.38112196162371914,0.05615889296061061,0.8890212828132732,0.6919978473733241,0.9514831862394028,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
115,0.2767732325175256,0.08737894396389456,0.6903736904571112,0.24377594046859632,0.7152170705525123,C=CC(Cl)CCl,0
406,0.38129682424207356,0.05357928553015523,0.8803564959841291,0.6921491493903204,0.9511502578263162,CC(C)(C)c1cc(CO)cc(c1O)C(C)(C)C,0
920,0.397240179094287,0.03413298076828386,0.7871004026773267,0.8442397110747577,0.9497397317654906,CCC(C)(C)OOC(=O)OCC(CCCC)CC,1
23,0.0937393872975012,0.2249692522893179,0.7755101766658687,0.12138137699239657,0.7226892769871818,Brc1ccc(Br)cc1,0
2214,0.2778175303734671,0.09007749579749597,0.7840535964297177,0.12806280454826605,0.7392793567882662,ClC(Cl)c1ccccc1,1
298,0.3853758862098484,0.03520721280770173,0.8606750012213298,0.8447336191904509,0.9513879401557743,CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC,0
670,0.3832857652200743,0.05062839326445123,0.7939132672310637,0.8443211989361306,0.7396201552922362,CC(CC=O)c1ccccc1,1
1473,0.9947540565535502,0.022826522447560726,0.7412843120626682,0.9951028601808165,0.7378012817539938,CCOC(=O)C(F)F,1
2643,0.9942767294708204,0.0510436223315579,0.8340026112688259,0.9946914822132877,0.7637532461089536,O=C1Cc2cccc(F)c2N1,1
235,0.3843229621527624,0.03498188767334254,0.7907413582031906,0.8444032957328009,0.7471843928546866,CC(=O)C1CCOC1=O,1
1798,0.3833310457823531,0.05080184018803724,0.8158973886121916,0.844321387706314,0.751446977894975,COc1cc(C=O)ccc1O,1
723,0.5297229033503443,0.03234294408237426,0.8011530786905564,0.8444048093038898,0.7396255123537894,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,0
1440,0.9963743457361875,0.20786056998493102,0.9405015369518044,0.9966040436919006,0.9912496537995614,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
2085,0.5295841310122276,0.05681487699243348,0.9411454442696228,0.8442401236498871,0.9538177987427426,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(CCCC)CCCC,0
3019,0.5302512329777667,0.044668066642537974,0.7508222412764073,0.6919972502492219,0.7209092310151618,Oc1cc[n]cc1,1
2175,0.5607734673038767,0.057489749537045554,0.8621742686074813,0.6919977603522646,0.7715013756387483,Cc1ccccc1/N=N/c1c(O)ccc2ccccc21,0
1011,0.5286330265966215,0.033438526731514984,0.7297649316130724,0.389477891417917,0.7160789066873162,CCCCC(CN)CC,1
1660,0.5291365871934333,0.05090235964035489,0.8258679926568313,0.8442393458381834,0.7570065045264608,CNC(=O)Oc1ccccc1C(C)C,0
2535,0.5378223383285468,0.0870161298173589,0.8237376475388086,0.9946941745435554,0.7575466554354695,Nc1ccc(Cl)cc1[N+]([O-])=O,0
2468,0.5309076669483037,0.03784287925329066,0.8102092561173379,0.8442423485254009,0.75719423222426,Nc1[n]cc[n]c1C(O)=O,0
1057,0.3842529791906766,0.037963683209376875,0.7274668836213795,0.8442390924154766,0.7188336960380083,CCCCCC(=O)OCC=C,1
1494,0.5290348711084545,0.08637487472243427,0.8162620189124767,0.8444034084221752,0.7413224644402621,CCOC(=O)c1ccc(cc1)NC(=O)CCl,1
213,0.5611338169884132,0.08851989056922399,0.8749828285408886,0.8447364754860751,0.7662405840123788,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
1779,0.38418326499470545,0.32082288816224797,0.6903736904571112,0.8439992195801569,0.7188092920536299,COP(=O)OC,0
1705,0.38465661702079057,0.030346314392232787,0.7336251309521541,0.8444032185886656,0.7192374535686469,COC(=O)CCCC(=O)OC,1
212,0.3832935705123579,0.05142854437869121,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
2510,0.5293160028672834,0.05192053310151029,0.8403462324272538,0.8444048500906602,0.745474219258455,Nc1cc(cc(c1)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
760,0.5315264910292363,0.052208073392854104,0.9085708152489863,0.2468908566257824,0.9551402654918097,CC1(C)C(C)C(C)(C)C2c3[n]c[n]cc3CCC1=2,0
146,0.3816580848239277,0.08635283412547201,0.6439471700538358,0.31486503640572716,0.5131972991229173,C=COCCCl,1
3120,0.5607831214168382,0.05747871407498528,0.8651597626935784,0.9948535634550246,0.7715876461775304,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
828,0.5297123208199763,0.04497639324452635,0.9360195500294411,0.8442401721134201,0.9527337696271925,CC12CCC3C(CCC4CC(O)C(CC43C)N3CCOCC3)C1CC(C2OC(C)=O)N1CCCC1,0
1044,0.3832862860148216,0.05184206724426088,0.7893925308051188,0.8443213632384787,0.726767658749787,CCCCC/C(/C=O)=C/c1ccccc1,1
208,0.27653913104294103,0.08701849598720235,0.7990895676069827,0.24229964879267532,0.7409308013048537,CC(=C)c1ccc(Cl)cc1,0
268,0.5290339120958452,0.03225972472533867,0.8585023565829203,0.8442397188790942,0.7530352488203682,CC(=O)NC1C(O)C(O)C(CO)OC1O,1
2465,0.5334418533932257,0.05049098259134022,0.834234945949116,0.38972887811186285,0.7438280026161198,Nc1[n]c([n]c(N)[n]1)-c1ccccc1,0
1161,0.03900301519677907,0.03913211004612566,0.7025578444837585,0.24378146875713255,0.5214547865312212,CCCCCCCCCCCCCCC=C,1
3007,0.3855487239398121,0.20790392198113505,0.846087904896851,0.8451425891132813,0.9556463098701906,Oc1cc(c(O)cc1)S(O)(=O)=O,1
2170,0.5291265737339037,0.05067228537339047,0.7862437289998441,0.16704127712637726,0.7264108024410079,Cc1cccc(c1)NC,0
2437,0.5288227494218929,0.019085067163986225,0.5782266431315041,0.3896710575872603,0.4990038092811717,NCCN,1
3188,0.05101833642419362,0.9281089168122667,0.8555895553936461,0.12977394748523832,0.7554163713473427,c1ccccc1[Bi](c1ccccc1)c1ccccc1,0
2658,0.5297166150466652,0.020145950247113353,0.7103878615003509,0.8442388334709496,0.7188356057164633,O=C1NCCN1,0
526,0.5327345836541459,0.03536165119741691,0.6603220506568478,0.6957012917586001,0.7143832997425799,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
2664,0.38498591185243214,0.08787276982830494,0.9075553825824559,0.8444042904016982,0.7845170183237753,O=C1OC(=O)c2ccc(Cl)c3c2c1ccc3Cl,0
1175,0.5295249860825924,0.03454430195007907,0.7799626739490875,0.8442395084152745,0.7385510918461907,CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
1619,0.529691598400369,0.025694269205529974,0.7249206970623789,0.3896437277898507,0.7152034379247193,CN(CCCN)CCCN,1
2360,0.5607856123448887,0.05320598220883005,0.8388784359607468,0.9946948765161616,0.7524630491397301,N#Cc1cc(ccc1/N=N/c1ccc(cc1)N(CCc1ccccc1)CCC#N)[N+]([O-])=O,0
2569,0.5286360691923204,0.05076856643019961,0.8102092561173379,0.8442423279363187,0.75719423222426,Nc1ccccc1C(O)=O,1
3164,0.05552592359792796,0.0557097071004497,0.8390687943663064,0.12950628157564567,0.7438190574686441,c1cc(ccc1-c1ccccc1)-c1ccccc1,0
1835,0.528635834724291,0.04972936687528434,0.7840535964297174,0.38953866240631363,0.7231588383561469,COc1ccc(N)cc1,1
1640,0.5296255537679109,0.02942334782073075,0.7530224875494517,0.8442386414692857,0.7381834437315051,CN1CCCC1=O,1
1033,0.3846207346403623,0.05180085698837267,0.8422306124455946,0.8444043808293482,0.7617771299785592,CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1
2130,0.5296602092468072,0.20787516363315878,0.8429425000439386,0.845193518971306,0.9558406537468556,Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC,0
786,0.5288067123551903,0.04033178442638918,0.8619494170631514,0.38962321687437784,0.9513256688096293,CC1(C)CC(N)CC(C)(C1)CN,0
2432,0.5288053783435558,0.02721869487277473,0.6439471700538358,0.38964311499241744,0.5120321964178712,NCCCCN,1
188,0.5297184935304635,0.04256569765565971,0.7508222412764075,0.8442391342390625,0.7394859771801308,CC(=C)C(=O)OCCN(C)C,1
1145,0.38425427091758557,0.03382942751928031,0.7384696628390608,0.8442393292154846,0.718870675450968,CCCCCCCCCCCC(=O)OCCC(C)C,1
514,0.38111403724515736,0.045147715009187295,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
158,0.05103232553932768,0.05120123582342462,0.7632499989519741,0.24378885354691418,0.7217796366011149,C=Cc1ccccc1,1
2049,0.38554347331209504,0.22497929091959767,0.9264782782590026,0.8451392573478755,0.9569325796378692,Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(Br)c1,0
1632,0.5312081939576161,0.01872609361512806,0.6797461866305621,0.6921678180301256,0.7142917987575843,CN(O)CCO,1
2370,0.5782726967993614,0.04124579842555076,0.8315304356468202,0.9946917223139649,0.7648608409986604,N#[N+]c1c([O-])[nH]c(=O)[nH]c1=O,0
1442,0.5311076013112332,0.02069743971751903,0.6903736904571112,0.6920315251455115,0.7151786055267791,CCN(O)CC,0
2517,0.5288370511681686,0.20790368811446958,0.8393135162503932,0.8451421422680383,0.9556174478433355,Nc1cc(ccc1N)S(O)(=O)=O,0
223,0.5611339303626068,0.08747301157786241,0.8554334344182537,0.8447363897646158,0.7557820681025066,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
2837,0.5302554330727518,0.04620790609908926,0.8177359608420413,0.8444079477172042,0.7439938996328624,OC(=O)c1cccc([n]1)C(O)=O,1
2211,0.2783069105653886,0.09157571270357573,0.7147274373120511,0.01832299712393054,0.7355141257349201,ClC(Cl)C(Cl)Cl,0
1166,0.3842575968015609,0.052427871833799544,0.8546988220182987,0.8442399629259416,0.950996343597804,CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,1
1932,0.5302537573128787,0.04883940462080877,0.8405867115733943,0.844321546923839,0.7699314869229701,Cc1[n]cc(CO)c(C=O)c1O,1
2581,0.3834917596916516,0.051937773295175016,0.817735960842041,0.8444035540678347,0.7428688920684902,O=C(CC(=O)c1ccccc1)c1ccccc1,1
726,0.5348494498730143,0.20943630995577073,0.8776547549538832,0.8468058632402513,0.957700107159647,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
1790,0.5378215368761587,0.05012030571979048,0.8356453976917053,0.9946942140214998,0.7663852401293916,COc1c(N)cccc1[N+]([O-])=O,0
940,0.5291366481782442,0.05091995150179013,0.8297677370264149,0.8442393768731968,0.7571108549808052,CCC(C)c1ccccc1OC(=O)NC,0
1856,0.5378292580600093,0.0521487055878368,0.84786625717625,0.9946948037080281,0.7581433845166,COc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc(cc1)C(N)=O,0
1772,0.5301464394979258,0.002281261922028044,0.5053886176234343,0.3922886765784983,0.47833658529937917,CON,1
2285,0.38171130152683386,0.08704135700832566,0.8260459868622821,0.3145626611625493,0.7569392981400211,Clc1ccccc1C1CO1,0
86,0.5297085302779401,0.023288652287042078,0.7773832130211165,0.3149213891115792,0.7165146417871285,C1COCCN1CCOCCN1CCOCC1,0
1391,0.537817887387424,0.05588724547713986,0.874507939115639,0.9946947483564292,0.7761990119435385,CCCCc1oc2ccc(cc2c1C(=O)c1ccc(O)cc1)[N+]([O-])=O,0
421,0.5631402626362587,0.053853291704924644,0.8896848112920325,0.6919978514062949,0.951112140953638,CC(C)(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
914,0.38425390698425854,0.03491232179324427,0.7038691215554551,0.8442389704474085,0.7188210840709885,CCC(=O)OC=C,1
931,0.529022992123978,0.02888669639576985,0.7108120856272898,0.6919803036702549,0.7151910065612217,CCC(C)NCCO,0
2017,0.5286357421144947,0.08704308152403056,0.8025770095358827,0.3895382951000723,0.7510724973590714,Cc1cc(N)ccc1Cl,0
2564,0.5286365157089872,0.2079056950751964,0.8781904308612057,0.8451423047554936,0.9556506227402897,Nc1cccc2cccc(c21)S(O)(=O)=O,0
2171,0.5378158697475683,0.051932438358494815,0.8284886942854307,0.9946941635211495,0.7661056714446693,Cc1cccc(c1C)[N+]([O-])=O,0
2412,0.5286472354503062,0.012659098533378599,0.6189721174939861,0.8442428222442286,0.7170600778181059,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
573,0.38329317037858646,0.03384589927176895,0.714727437312051,0.8442387848139654,0.7180361961384486,CC(C)CCC(C)=O,1
2153,0.5378165971663202,0.2085022639551729,0.8502430714959175,0.9946945238482134,0.9556181663001627,Cc1ccc(cc1[N+]([O-])=O)S(C)(=O)=O,0
1092,0.38423460797418585,0.031746851897453576,0.703869121555455,0.8442422537120562,0.7179529750228986,CCCCCCCC(O)=O,1
416,0.5607787477394801,0.053620203677720635,0.8793733355602945,0.9946946354159585,0.9511123322204347,CC(C)(C)c1cc(cc(/N=N/c2ccccc2[N+]([O-])=O)c1O)C(C)(C)C,0
1804,0.5607815412178305,0.20788778569193017,0.8863225517899035,0.8451958300872027,0.9569515951253706,COc1cc(OC)c(Cl)cc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(ccc2OC)S(=O)(=O)N(CC)CC)c1O,0
2196,0.27684966271930955,0.08844615918573229,0.5782266431315041,0.11834910378541416,0.5224259779455859,Cl/C=C/Cl,0
2814,0.9942772073542598,0.05589810776561488,0.9022281116547792,0.9946920202587117,0.7789590905805412,OC(=O)c1c[n](C2CC2)c2cc(c(F)cc2c1=O)N1CCNCC1,0
3109,0.5607785671021746,0.0870354503680642,0.8640958301239879,0.9946945582006699,0.7715625006165949,[O-][N+](=O)c1cc(Cl)ccc1/N=N/c1c(O)ccc2ccccc21,0
1887,0.5286343282823389,0.20192563679786962,0.744734593288453,0.8442422326457928,0.7377441974983757,CSCCC(N)C(O)=O,1
2046,0.5607784608603978,0.05751812564722597,0.8640958301239886,0.9946945609088849,0.7715625006165951,Cc1cc(c(cc1)/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
889,0.529527600983092,0.09004011324718147,0.871955733777014,0.8442389404939237,0.7627168864445817,CC1COc2ccccc2N1C(=O)C(Cl)Cl,0
19,0.09445443993013969,0.2251943268138729,0.799089567606983,0.11356412991494677,0.7306881852934718,Brc1cc(Br)cc(Br)c1,0
1609,0.5299162908745685,0.052648184141890486,0.8260377968665721,0.12366579863145624,0.7402034125582571,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,0
974,0.035307792437534014,0.03542465658566807,0.7632499989519741,0.0895384458454532,0.7160908689159464,CCC1CCCCC1,0
2786,0.3845798794255515,0.03263159010364397,0.714727437312051,0.8444079604911909,0.7183261967644445,OC(=O)CCCCCCCCC(O)=O,1
1805,0.5290356781266672,0.08704818509986456,0.8670619887036611,0.8442395361560027,0.7610796467806558,COc1cc(OC)c(cc1Cl)NC(=O)c1cc2ccccc2cc1O,0
1490,0.3851558786718279,0.019516947314392685,0.7147274373120511,0.8442393708669618,0.7188314309644309,CCOC(=O)OCC,1
1560,0.5378158665353951,0.050697784944440216,0.8177359608420413,0.9946941628064865,0.7574434716837215,CCc1ccccc1[N+]([O-])=O,0
1196,0.035517651059748134,0.03563520981231161,0.7098947060689292,0.08983212473009608,0.524233539746719,CCCCCCCCCCCCCCCCCCCCCCCCCC,1
25,0.0932908663842944,0.22477022095218901,0.7508222412764073,0.12805034213128771,0.7209092310151618,Brc1ccccc1,0
1867,0.3842626096335682,0.05063054857227628,0.8177359608420413,0.8442423547387037,0.7574434716837215,COc1ccccc1C(O)=O,1
1484,0.3845968903098411,0.031084369333264084,0.7305997819431902,0.8444055619863362,0.7189788551169266,CCOC(=O)CCCCC(O)=O,1
1900,0.5303112311385214,0.038697757031340985,0.7632499989519741,0.8442391711555195,0.9495120351488361,C[N+](C)(C)CCOC(=O)C=C,1
1506,0.3842839082449361,0.02605703757507405,0.7396650219051231,0.8442392497210858,0.7194332077864299,CCOCC(C)OC(C)=O,1
145,0.5286330611726586,0.034862495230485124,0.6603220506568479,0.38947828187901523,0.5153817675326973,C=COCCCN,1
3174,0.5302578383834815,0.05812506484127722,0.8482220965046994,0.17013387935235882,0.7737913721016401,c1cccc2[nH]c3ccccc3c21,0
363,0.5290337903877833,0.03946406477764852,0.8207391812257195,0.844239002977605,0.9510853937448807,CC(C)(C)CC(C)(C)NC(=O)C=C,0
2869,0.38130291958569185,0.06065693186307253,0.9116554835664229,0.6921214336920405,0.9540305548508673,OC1(c2ccccc2-c2ccccc12)c1ccc(cc1)-c1ccc(cc1)C1(O)c2ccccc2-c2ccccc12,0
1245,0.5329507588165341,0.03439191054486124,0.7535376841987025,0.6958812061277785,0.7161081876365678,CCCCCCCCCCCCN(CCC#N)CCC#N,0
101,0.3811138796779465,0.0870617419185567,0.6603220506568478,0.6919802219415977,0.7179396955436553,C=C(Cl)CO,1
1319,0.050204050031802394,0.050370218832928026,0.7710649049401018,0.12808382421277123,0.7217569905250507,CCCCCCc1ccccc1,1
2036,0.5631401012415345,0.08703670620296033,0.8799197191378141,0.6919977642865653,0.9507439722856296,Cc1cc(c(O)c(c1)-[n]1[n]c2cc(Cl)ccc2[n]1)C(C)(C)C,0
371,0.39730095698160994,0.0390443113484647,0.7946786885713522,0.8444039536123442,0.9498397278754372,CC(C)(C)CC(C)CC(=O)OOC(=O)CC(C)CC(C)(C)C,0
404,0.5292390438160912,0.055869193264669326,0.8813394311503391,0.8447489709972147,0.9518970663740655,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
1626,0.5607804587509126,0.087774161365965,0.8481798181911523,0.9946945770163853,0.7641787466443606,CN(CCO)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0